ZINC00597576 -OEChem-08230709463D 56 56 0 1 0 0 0 0 0999 V2000 5.8269 -1.6574 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 -2.3743 1.4126 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3841 -3.2524 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 -1.4254 1.5028 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5574 -0.5473 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 -2.1422 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 -0.9117 3.2265 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 0.3776 3.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 0.9294 4.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 1.9398 4.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 2.4038 2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 1.8535 1.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 0.8394 1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 2.3583 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 1.5896 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 3.8495 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 2.1483 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 3.3993 2.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 2.5383 5.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 1.8532 6.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 4.0353 5.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 2.3340 5.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -2.7789 0.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3201 -4.0833 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -4.4048 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -3.5995 -2.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 -1.3488 2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6795 -2.3334 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 -0.7793 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 -2.3858 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -3.0595 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 -1.4921 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 0.5686 5.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 0.4081 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 0.5273 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 1.7393 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 1.9548 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 4.2146 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 4.3971 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 3.9991 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 1.0860 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 2.6959 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 2.5134 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 3.0861 2.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 1.9987 6.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 2.2861 7.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 0.7867 6.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 4.5233 4.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 4.4681 6.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 4.1808 5.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 1.2676 5.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 2.7669 6.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 2.8221 4.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2980 -4.1113 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 -4.8177 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 -5.5857 -1.9341 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC00597576 $$$$ ZINC00599327 -OEChem-08230709463D 54 55 0 0 0 0 0 0 0999 V2000 -1.8900 2.0524 6.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 0.8424 5.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 0.5782 4.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 -0.5768 3.8848 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -1.4443 4.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 -0.6445 6.2629 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 -2.7948 4.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 -3.8644 4.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 -5.2148 4.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7333 -5.3118 4.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 1.5532 3.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 2.9212 3.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 3.8251 2.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 3.3736 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 2.0118 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 1.1029 2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.0553 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 2.0326 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 4.2667 0.5874 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 5.3045 2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 5.5304 4.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 5.9535 2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 5.9315 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 2.7831 6.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 1.7546 7.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 2.4946 5.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -3.0170 5.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 -2.7873 3.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -3.6421 3.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 -3.8718 5.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 3.2731 4.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 0.0434 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 1.7038 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 3.1452 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 1.6943 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 1.6553 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 3.1225 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 1.6811 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 4.5211 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 5.0837 4.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 6.6004 4.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3986 5.0680 4.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 5.7926 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 7.0235 3.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 5.5068 3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 5.4691 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 7.0015 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 5.7705 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7679 -6.3099 4.1961 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 54 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC00599327 $$$$ ZINC00604096 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 -0.8301 6.2315 7.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 6.7949 5.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 6.6781 5.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 6.0375 4.6425 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 4.5968 4.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 3.8396 4.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 4.2700 3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 6.6662 3.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 7.8782 3.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 5.8864 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 5.1231 2.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 4.4540 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 4.4134 0.6887 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3468 3.6040 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 5.8094 1.1670 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0218 5.8930 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 5.8300 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 4.5756 -1.2091 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0976 3.7207 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 4.4607 -0.8236 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4572 5.3248 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 3.1812 -1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 3.3902 -2.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 3.9490 -3.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 4.5081 -2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 5.0169 -3.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 4.9655 -4.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 4.3961 -5.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 3.8911 -4.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 4.3290 -6.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 3.8322 -7.6198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 6.8768 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 6.7950 7.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 6.3146 7.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 5.1833 7.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 7.8430 5.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 7.0796 4.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 7.2416 6.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 5.6300 6.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 4.2970 5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 3.6887 3.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 2.8724 5.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4309 4.4183 5.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 4.9903 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 3.2658 3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 4.3212 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 5.0019 3.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7476 3.4474 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 5.0570 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 5.0543 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 6.8328 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 5.8253 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 6.7077 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 2.3465 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 2.9745 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 2.4346 -3.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 4.0834 -3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 5.4580 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 5.3634 -5.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 3.4508 -5.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 6.7820 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 6.7427 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8996 7.8662 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 4.8188 -7.4549 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 64 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC00604096 $$$$ ZINC00834457 -OEChem-08230709463D 62 65 0 1 0 0 0 0 0999 V2000 4.0268 -3.1640 -2.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -3.6930 -1.2340 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3643 -3.8335 -1.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 -4.6683 -3.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4285 -5.9404 -2.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 -6.1323 -1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 -5.0600 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -5.3539 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 -4.3144 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2538 -3.3650 1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0786 -2.6880 -0.1078 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9177 -2.0138 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 -1.9101 -0.0958 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.5664 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 -0.0001 -0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 0.2187 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -0.4286 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 0.3099 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 1.6894 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 2.3370 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 1.6102 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 3.8396 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 4.4463 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 4.1335 1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 4.7402 3.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6206 6.2565 3.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 6.5693 2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 5.9626 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 -7.0020 -3.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9503 -8.0495 -3.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 -2.2033 -2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 -3.8735 -3.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 -3.0386 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7405 -2.8462 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 -4.3315 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1422 -4.9106 -3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 -4.0847 -3.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 -7.0668 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 -6.3534 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 -3.7571 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 -4.7969 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1858 -3.9301 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 -2.6107 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 -2.3620 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 -1.5052 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 -0.1897 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 2.2626 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 2.1170 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 4.1369 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 4.1970 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 4.0212 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 4.5586 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 3.0533 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 4.3150 3.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 4.5173 3.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 6.6887 4.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 6.6816 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 6.1442 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 7.6495 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 6.1855 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 6.3878 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -6.8502 -4.9698 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC00834457 $$$$ ZINC01535652 -OEChem-08230709463D 64 66 0 1 0 0 0 0 0999 V2000 5.3321 9.8172 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3638 8.2875 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 7.7477 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 6.2180 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 5.6782 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 4.1485 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 3.6087 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 4.1087 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 4.0986 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 2.1021 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 1.4364 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 0.0505 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.6719 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3879 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 -0.6666 0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -2.0536 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 -2.7460 0.4493 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1873 -2.5570 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 -2.1745 -0.0312 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4734 -2.5193 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 -2.6823 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 -4.1754 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -4.8649 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 -4.2526 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -4.9085 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 -6.1164 1.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 -2.6733 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 -2.2127 -1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 -0.6039 -0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 10.1662 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 10.2017 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 10.1733 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8928 7.9313 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 7.9385 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 8.1039 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 8.0967 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 5.8618 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 5.8690 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 6.0344 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 6.0272 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 3.7924 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 3.7995 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 3.7241 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 5.1984 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 3.7597 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 3.7424 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 5.1884 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 3.7140 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 1.9951 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 1.9119 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -2.4255 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -2.2183 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -5.9358 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -4.6959 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 -4.4334 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 -2.1639 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 -3.7308 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 -2.5666 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -1.7788 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 -3.2716 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -1.7011 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -0.7881 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 -4.2413 1.9173 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 20 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 64 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC01535652 $$$$ ZINC01539151 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 -8.6184 9.9243 4.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7220 10.1487 3.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1751 10.4422 2.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9941 9.1624 3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5899 8.1546 1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0926 7.9987 1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2316 8.9187 2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8569 8.7286 2.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3330 7.6232 1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2087 6.6893 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5807 6.8758 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6100 5.5061 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 5.1547 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0162 4.0086 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0970 3.6748 -0.6372 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1094 4.6080 -0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4654 4.6048 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 3.2847 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 3.0984 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 2.4268 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 1.9311 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 2.1235 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 2.7901 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2107 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 1.0481 1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4452 5.9592 1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8440 7.4335 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0865 8.6430 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2291 6.8003 2.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8513 11.3440 2.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5794 9.7338 4.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9723 10.8120 5.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2298 9.0674 4.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2349 10.7525 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5635 11.2335 3.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0567 9.3882 2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7879 8.7493 3.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 9.4566 2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2515 6.1501 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1208 4.0208 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8348 5.6284 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4493 4.1630 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4165 3.4818 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 2.2824 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 1.7452 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7552 2.9350 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 5.6039 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 5.8481 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 7.9791 2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4963 7.8382 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8173 7.9164 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1701 8.7571 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6258 9.6033 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8703 6.4437 3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3131 6.9090 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9591 6.0832 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9144 11.5015 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2029 12.2357 3.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8161 11.1462 3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 0.7283 -1.1487 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 27 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC01539151 $$$$ ZINC01539544 -OEChem-08230709463D 57 59 0 0 0 0 0 0 0999 V2000 -2.5229 -0.6971 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 0.7124 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4109 0.9405 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9147 2.2363 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0503 3.3113 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 3.0962 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 1.7974 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 1.8006 2.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 1.5840 2.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 1.8137 3.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 1.5969 3.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3317 1.7909 4.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6705 1.4313 4.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 1.0674 2.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 1.1616 2.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 2.2554 5.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 2.5187 6.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5325 4.7383 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9901 4.8038 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8050 3.8246 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4121 2.4018 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9173 2.1106 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0529 1.4141 2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4101 5.3421 2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 5.5424 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -1.0101 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -1.3644 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -0.7364 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0929 0.1033 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 3.9384 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 2.1489 3.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 1.2358 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 2.1620 4.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5902 1.4550 4.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3242 0.7435 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5232 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3721 5.8155 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8688 3.9753 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5877 3.9877 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6558 1.0890 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0003 2.2293 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4556 2.8058 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6882 1.6117 3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1364 1.5309 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 0.3961 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 5.3154 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 6.3749 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0174 4.7662 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 5.1096 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 6.5758 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 5.5147 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 2.3904 6.9448 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 23 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 17 18 2 0 0 0 0 17 57 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC01539544 $$$$ ZINC01540024 -OEChem-08230709463D 66 67 0 0 0 0 0 0 0999 V2000 -0.4514 1.7954 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 2.1745 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 3.6980 2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 1.6333 2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 1.5805 3.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 0.8272 2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 0.2813 4.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 0.4914 5.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.2451 5.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 1.7950 4.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 2.5413 4.8142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 1.4733 7.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 0.7679 7.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4696 2.9741 7.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 0.9098 7.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 -0.4604 3.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 -0.9920 4.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -1.7912 4.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 -2.3518 5.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2902 -1.6208 6.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 -2.1300 7.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6247 -3.3809 7.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6124 -4.1149 7.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 -3.5988 6.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2860 -3.8863 8.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3974 -3.1338 9.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0345 -3.8739 10.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4310 -2.9646 8.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9238 -1.7777 9.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 -1.4856 9.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 0.7101 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 2.1810 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 2.2251 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 4.1276 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 3.9680 3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 4.0836 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 0.5480 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 1.9034 3.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 2.0630 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 0.6636 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.0660 6.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 2.0289 4.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 1.1694 7.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 0.9330 9.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -0.3013 7.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 3.4767 6.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 3.1392 8.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 3.3756 7.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 -0.1593 7.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 1.0749 8.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 1.4124 6.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 -0.1745 5.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 -1.6456 5.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2117 -2.6087 3.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 -1.1376 3.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 -0.6489 5.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7481 -1.5568 7.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3495 -5.0891 7.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -4.1696 5.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4534 -4.8182 10.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8273 -3.2608 10.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2767 -4.0702 11.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9453 -2.5570 7.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2144 -2.2829 8.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 -3.9335 8.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8009 -0.8943 10.3450 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 2 0 0 0 0 29 66 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC01540024 $$$$ ZINC01540632 -OEChem-08230709463D 55 58 0 0 0 0 0 0 0999 V2000 -5.5733 5.6115 -6.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7578 5.0244 -5.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2386 3.7575 -6.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2750 3.0693 -5.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5550 2.5029 -3.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7004 3.5603 -3.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3291 4.7154 -3.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 5.6466 -3.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 5.4278 -2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 4.2674 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2775 3.3398 -2.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 4.0193 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8815 5.2754 0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1334 5.4730 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4912 4.0253 1.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0199 3.2374 0.7366 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 3.2836 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7054 1.9000 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 1.2203 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 1.9317 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 3.3277 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 3.9948 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2105 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6685 1.3337 -4.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5907 2.0025 -2.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8956 6.0468 -5.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8849 5.8546 -7.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 6.5161 -5.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 4.8823 -6.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3951 3.0877 -6.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6946 4.0186 -7.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7566 2.2607 -5.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0245 3.7937 -4.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2372 6.5512 -3.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 6.1588 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 2.4346 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8918 5.8850 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9964 6.1100 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5687 3.9146 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9711 3.7476 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6355 1.3511 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 0.1404 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 3.8840 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 5.0746 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 0.9142 -3.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2835 0.5662 -4.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 1.6877 -5.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2184 2.8344 -2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2112 1.2369 -3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0802 1.5796 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7450 5.6284 -4.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5562 6.9526 -4.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1961 6.2877 -6.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 1.8999 0.0013 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC01540632 $$$$ ZINC01543955 -OEChem-08230709463D 52 53 0 0 0 0 0 0 0999 V2000 -0.8376 3.3362 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 1.8473 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 0.9956 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 1.4950 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 2.6669 -1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 1.3375 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 2.1892 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 1.6782 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6368 2.5256 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4277 4.0145 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9555 1.9928 1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6860 1.2321 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9195 0.7311 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4453 0.9876 2.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7271 1.7462 3.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4900 2.2480 2.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3039 2.0204 4.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5480 0.6959 5.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1336 0.9742 6.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4577 1.7265 6.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2136 3.0510 5.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6280 2.7727 4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3213 2.8710 5.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6646 0.4949 2.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 3.6493 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 3.8497 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 3.5866 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 -0.0624 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 0.2704 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 3.2563 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7572 0.6112 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6395 4.3422 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0978 4.5239 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 4.2545 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2803 1.0357 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4818 0.1410 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9327 2.8370 3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2480 0.0899 4.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6047 0.1599 5.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4336 1.5802 7.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3075 0.0306 7.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8749 1.9248 7.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1577 1.1206 5.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5136 3.6570 6.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1569 3.5870 5.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4541 3.7163 3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3280 2.1667 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1474 3.8146 4.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7385 3.0693 6.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3780 2.3350 5.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3999 1.0866 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 0.6732 -0.8384 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 52 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 M CHG 1 52 -1 M END > ZINC01543955 $$$$ ZINC01545618 -OEChem-08230709463D 63 65 0 0 0 0 0 0 0999 V2000 -6.2732 6.0493 -4.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9807 6.5730 -2.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6584 7.3426 -2.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3659 7.8662 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 8.6358 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 9.1594 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4485 9.9175 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 11.2967 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 11.9890 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 11.3146 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 9.9353 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 9.2255 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 7.7495 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 7.1351 0.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 7.0842 0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 5.7308 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 4.9917 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 3.6145 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 3.0108 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 3.8208 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 5.1317 0.3795 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 1.5422 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 0.8458 0.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 12.0814 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 12.6910 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7405 14.0284 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 13.9436 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 13.5029 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 14.0099 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 14.0665 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2153 5.5011 -4.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3446 6.8883 -4.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4682 5.3856 -4.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9093 5.7340 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7858 7.2367 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7298 8.1815 -3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 6.6788 -2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2945 7.0273 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1709 8.5299 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 9.4747 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 7.9721 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6796 8.3205 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 9.8232 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 11.8349 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 9.4087 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 5.4905 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 3.0161 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 3.3679 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 11.4034 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 12.8749 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 12.0106 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 12.8319 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 14.5022 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 14.6585 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 13.2237 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 14.9227 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 13.6792 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 15.0992 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 13.6127 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 14.1673 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 15.0438 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 13.3900 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 0.9732 0.5264 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 22 23 2 0 0 0 0 22 63 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC01545618 $$$$ ZINC01545619 -OEChem-08230709463D 57 59 0 0 0 0 0 0 0999 V2000 -6.7063 6.5177 3.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 6.8075 2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 7.6373 2.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 7.9271 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 8.7570 1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 9.0468 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 9.8642 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 11.2316 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 11.9898 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 11.3759 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 10.0064 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 9.2388 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 7.7740 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 7.1210 0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 7.1619 0.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 5.8158 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 5.1306 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 3.7605 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 3.1090 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 3.8659 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 5.1724 0.7172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 1.6457 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 0.9952 1.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 12.4161 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 13.6644 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 13.4835 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 11.9250 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 12.7321 1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6188 5.9265 3.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 5.9624 4.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9236 7.4577 4.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9140 7.3627 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 5.8674 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 7.0820 3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 8.5774 3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 8.4824 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 6.9871 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 8.2017 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 9.6970 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2752 9.6021 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 8.1068 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2566 11.7156 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 9.5289 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 5.6652 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 3.2035 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 3.3754 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 13.6663 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 14.5764 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 13.8629 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 13.9951 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1516 12.7030 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 11.0291 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 11.6929 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 13.0690 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 11.8355 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 13.5171 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 1.0304 1.1996 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 26 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC01545619 $$$$ ZINC01545621 -OEChem-08230709463D 61 63 0 0 0 0 0 0 0999 V2000 -7.3097 8.6622 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1395 9.6479 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8202 8.8733 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 9.8590 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 9.1355 0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 9.8660 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 11.2487 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 12.0051 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 11.3790 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 9.9964 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 9.2263 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 7.7549 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 7.0898 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 7.1467 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2624 5.7911 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 5.1095 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 3.7297 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 3.0648 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 3.8195 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 5.1350 0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.5908 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 0.9430 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 12.1446 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 13.5946 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 14.1711 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 13.5052 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 13.9751 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 13.9060 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 12.1166 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 11.4855 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2515 8.0323 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2496 9.2141 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2615 8.0380 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1877 10.2722 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 10.2778 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 8.2491 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 8.2434 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 10.4833 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 10.4889 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 11.7446 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 9.5103 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 5.6544 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 3.1753 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 3.3194 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 13.6318 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 14.1728 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 15.2474 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 13.9662 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 13.5171 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 15.0600 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 13.6830 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 13.5644 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 14.9906 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 13.4483 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 11.0838 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 12.6695 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 12.5764 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 11.4942 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 12.0366 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 10.4560 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 26 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 21 22 2 0 0 0 0 21 61 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC01545621 $$$$ ZINC01549309 -OEChem-08230709463D 62 64 0 1 0 0 0 0 0999 V2000 1.3867 4.2733 2.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 3.2076 2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 2.1700 3.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 2.5195 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 3.4888 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 3.6618 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 4.4846 -2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 4.6577 -3.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 4.0068 -3.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 3.1811 -2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 3.0123 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 4.1901 -4.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 4.9075 -5.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 4.2394 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 5.6282 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 6.3630 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 5.7291 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 4.3462 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 3.6022 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 3.6454 0.3073 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.7338 4.4526 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8277 5.7395 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 6.5888 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 7.1840 1.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 7.7198 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 2.4076 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 2.7542 2.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 1.6127 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 3.8031 3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 4.7635 3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 5.0124 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 3.6777 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 1.4108 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 2.6602 4.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 1.6999 3.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 2.1259 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 1.7017 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 4.9905 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 5.2957 -3.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 2.6768 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 2.3749 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 6.1302 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 7.4419 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 2.5233 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 4.7034 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 3.8923 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7292 6.2884 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8521 5.4939 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 7.7919 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 7.8054 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 6.3787 2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 7.2964 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 8.3415 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 8.3274 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 1.8086 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 3.3533 2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 1.8358 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 3.3206 2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0659 1.4458 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 0.6527 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5632 2.1731 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9357 3.5622 -4.2306 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 62 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC01549309 $$$$ ZINC01549310 -OEChem-08230709463D 60 63 0 1 0 0 0 0 0999 V2000 -0.4917 -1.2498 2.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 -1.8344 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 -2.7042 1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 -0.7416 0.4337 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.2434 0.0353 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 1.1732 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 2.1599 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 1.4070 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 0.0414 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3174 -0.5994 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 0.1209 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 1.4898 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 2.1237 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 -0.5270 0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 -0.2569 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -1.2366 2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 -0.6544 3.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2772 -1.1930 3.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0909 -1.4282 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2826 -2.1398 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -3.0327 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 -3.2207 -2.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 -2.5004 -2.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -1.6127 -1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 -4.1762 -3.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 -4.3388 -4.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 2.9422 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 3.1335 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -0.6422 3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -2.0607 3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -0.6302 2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 -2.4420 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 -3.0320 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8648 -3.5748 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 -2.1255 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 -0.6087 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 0.4495 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 0.7718 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 1.6774 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 -1.6633 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 2.0558 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 3.1876 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 -0.3787 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 0.7638 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -2.2091 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7206 0.4265 3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 -1.2441 4.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 -2.1368 4.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 -0.4667 3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 -1.9913 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5660 -3.5876 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 -2.6436 -3.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -1.0562 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 3.6477 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 3.4865 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 2.2497 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 2.5774 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 3.6779 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 3.8388 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3566 -4.8694 -3.6781 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC01549310 $$$$ ZINC01549311 -OEChem-08230709463D 56 58 0 1 0 0 0 0 0999 V2000 -0.1146 3.6884 -2.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 2.8153 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 3.5726 -0.2035 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 3.5294 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 2.8437 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 2.7989 2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 3.4427 3.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 4.1305 3.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 4.1715 2.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 3.3970 4.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 2.7994 4.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 4.3382 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 5.7256 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 6.4753 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6243 5.8580 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 4.4766 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 3.7176 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 3.7918 -0.2686 N 0 0 2 0 0 0 0 0 0 0 0 0 7.0408 4.6227 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0856 5.8930 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8523 6.7337 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0266 7.3596 -1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6911 7.8417 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 2.5688 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 2.9392 -2.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1483 1.8159 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 3.1250 -3.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 3.9836 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 4.5787 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 2.5201 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 1.9250 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 2.3430 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 2.2672 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 4.6290 4.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 4.7024 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 6.2148 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 7.5529 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 2.6399 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8971 4.8931 -1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9746 4.0719 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9900 6.4583 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0713 5.6255 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 7.9614 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9139 7.9926 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1400 6.5707 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 7.3964 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5783 8.4750 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 8.4432 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 1.9337 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 3.5742 -2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 2.0317 -3.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 3.4755 -2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9143 2.4067 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4410 1.6475 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0383 0.8572 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 4.0179 5.5074 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 56 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 21 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC01549311 $$$$ ZINC01549315 -OEChem-08230709463D 62 64 0 1 0 0 0 0 0999 V2000 0.6325 10.2074 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 9.1019 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 8.5304 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 7.4718 -0.3883 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 7.7846 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0087 6.7780 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3401 7.0823 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7367 8.4069 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7728 9.4162 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 9.1044 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1673 8.7383 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5104 9.8896 0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 6.1481 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 5.3211 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 3.9989 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 3.5161 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 4.3480 -2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 5.6567 -1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 6.5509 -3.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 2.0940 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 1.4706 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.7824 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 3.2206 1.4064 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.2964 3.5812 2.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 3.2972 2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 2.7528 3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 2.0816 -2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 1.2851 -1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 10.6145 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 11.0000 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 9.7952 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 8.3093 -2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 9.5140 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 9.3229 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 8.1182 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 5.7561 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0819 6.3006 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0758 10.4400 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 9.8832 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 5.7024 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 3.9678 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 7.0601 -3.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8234 5.9500 -3.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 7.2895 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 0.3914 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 1.8987 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 1.4941 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 1.2330 2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 4.6411 2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 2.2373 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 3.5647 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 3.8873 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 2.8694 3.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 3.0968 4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 1.7021 3.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 1.0538 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 2.5255 -3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 2.6566 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 1.2925 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 1.7287 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0407 0.2579 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0948 7.7647 0.0033 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 62 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC01549315 $$$$ ZINC01549817 -OEChem-08230709463D 52 54 0 1 0 0 0 0 0999 V2000 3.2933 -0.4076 1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 -0.1392 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 -0.4810 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 1.5231 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 2.0718 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 1.3095 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 1.8786 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 3.1999 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 3.9641 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 3.4010 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9903 5.4075 -0.7849 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1154 5.7396 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 6.2332 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 6.8917 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 7.6949 2.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 7.0981 3.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 7.8661 4.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 9.2480 4.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 9.8455 3.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 9.0761 2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 10.0756 6.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 11.2765 5.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 5.5393 -1.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 2.0244 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 2.0110 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -1.0186 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 -1.4596 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -0.1648 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 0.2104 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 0.0236 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 -1.5590 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 -0.3858 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 -0.3609 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 1.2820 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 3.6354 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 3.9989 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 6.0311 3.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 7.4041 5.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 10.9130 3.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 9.5377 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 5.2613 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 1.6451 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 3.1142 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 1.6709 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 1.6479 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 3.1008 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 1.6318 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -0.8371 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 -0.7776 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7362 -2.0677 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 9.4996 7.2685 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 14 15 3 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M CHG 1 52 -1 M END > ZINC01549817 $$$$ ZINC01549819 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 -3.9950 12.8152 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 12.3313 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4253 12.9148 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5228 12.2540 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6552 10.7973 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3093 10.1200 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1237 10.8251 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9106 10.1444 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 8.7691 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0729 8.0468 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 8.7350 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0534 6.6150 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0375 5.4411 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0181 4.0092 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0638 3.3864 0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7258 3.2864 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 1.8904 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 1.2177 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 1.9322 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 3.3284 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 4.0009 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2103 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2479 10.7471 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5878 10.0624 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7419 12.8077 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 13.9038 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 12.4007 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 12.4858 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6001 12.7103 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4293 13.9913 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4687 12.7723 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2522 12.2964 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 10.7022 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 8.2503 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2168 8.1840 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 1.3379 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 0.1379 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 3.8811 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 5.0807 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3624 9.7082 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2220 11.2363 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5816 11.2611 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1645 10.0870 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5629 10.5496 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7006 9.0270 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5166 12.4730 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 12.3932 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 13.8964 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 1.8996 0.0013 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 3 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M CHG 1 50 -1 M END > ZINC01549819 $$$$ ZINC01550273 -OEChem-08230709463D 65 67 0 0 0 0 0 0 0999 V2000 1.5313 -4.0158 2.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 -2.4868 2.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -2.0276 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -0.4986 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -0.0394 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 1.4896 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 2.0739 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 3.2743 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 3.2308 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 1.9943 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 4.2811 -1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 5.1265 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 5.5898 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 4.3801 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5029 3.8961 1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 4.7723 2.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 5.1766 -2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 3.5992 -2.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 2.0451 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 2.7341 -0.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 1.7742 0.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 2.2230 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 1.3382 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 1.7902 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 3.1388 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 4.0241 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 3.5648 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4988 3.6265 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 4.7992 0.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 -4.4024 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 -4.3429 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 -4.3914 2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 -2.1112 2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 -2.1002 3.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2517 -2.4032 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -2.4142 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -0.1230 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2433 -0.1120 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 -0.4150 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -0.4260 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 1.3422 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 2.3812 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 2.2472 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5398 1.2394 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9954 4.5282 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 5.9953 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 6.3206 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 6.0418 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 3.0280 2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 4.6938 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1700 3.6217 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 5.1213 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 5.5688 3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 3.9064 3.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 4.5705 -2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 5.9323 -2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 5.6651 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 2.9669 -2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 4.3572 -3.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 2.9878 -3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 0.2955 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6087 1.1028 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3109 5.0670 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 4.2483 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4846 2.7714 0.1493 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 14 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 2 0 0 0 0 28 65 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC01550273 $$$$ ZINC01551013 -OEChem-08230709463D 50 52 0 0 0 0 0 0 0999 V2000 -3.3527 3.4793 1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 3.8732 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 3.4988 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 4.2395 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 5.7486 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 6.1230 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 5.3823 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 3.1437 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 3.8548 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 3.1774 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 1.7798 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 1.0764 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 1.7542 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 1.0571 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 -0.3685 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 3.9352 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 5.1513 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 3.0786 -0.0203 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 4.4413 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 4.9559 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 6.0237 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8023 6.5846 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 6.0616 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 4.9973 0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7274 7.7251 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2346 8.2117 0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 3.7460 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 4.0070 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 2.4042 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 3.7795 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 2.4237 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2732 3.9589 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 3.9728 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4165 6.2762 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 6.0292 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2138 5.8423 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 7.1980 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 5.6490 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 5.6629 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 4.9346 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 1.2525 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -0.0035 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 -0.6887 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -0.7033 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 -0.8010 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 4.5191 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4431 6.4253 -2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 6.4927 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4143 4.5930 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0107 8.2280 -1.7662 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 M CHG 1 50 -1 M END > ZINC01551013 $$$$ ZINC01551134 -OEChem-08230709463D 56 58 0 1 0 0 0 0 0999 V2000 2.9870 2.4189 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 2.6186 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 3.2772 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 3.4613 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 2.9918 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 2.3279 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 2.1443 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 1.4287 -2.4285 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1475 1.4766 -2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4516 2.0981 -3.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 1.4522 -4.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 2.1216 -6.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 1.4757 -7.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 2.1450 -8.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 1.5088 -9.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 0.6121 -9.8136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -0.0124 -2.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2994 -0.4178 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 -1.7379 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 -2.6572 -2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.2512 -3.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 -0.9292 -3.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -3.9493 -2.2165 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6734 1.8631 -1.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 3.1978 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 4.2020 2.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 4.8323 2.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 3.8818 2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 3.2022 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 2.4646 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 1.4455 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 1.9725 -3.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 3.1607 -3.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 1.5778 -4.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 0.3895 -4.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 1.9959 -6.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 3.1842 -6.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 1.6013 -7.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 0.4130 -7.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 2.0194 -8.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 3.2077 -8.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 0.2984 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -2.0535 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 -2.9674 -3.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -0.6124 -3.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 1.0021 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 2.3536 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 4.1163 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 3.2727 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 4.9793 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 3.5077 3.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 5.8409 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 4.8374 3.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 3.1014 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 4.4404 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 1.9384 -11.1131 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 28 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 56 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC01551134 $$$$ ZINC01551819 -OEChem-08230709463D 55 56 0 0 0 0 0 0 0999 V2000 0.4692 1.6776 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 2.4543 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 3.9479 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 2.2182 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 1.9807 2.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 0.9869 2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 0.5510 3.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 1.1151 4.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 2.1088 4.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 2.5473 3.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 3.5298 3.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 2.7211 6.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 2.0680 7.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 4.2232 6.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 2.4935 6.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 -0.4563 3.3062 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 -0.4408 2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 0.6491 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 0.6648 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0286 -0.4080 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 -1.5010 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 -1.5312 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 -2.6923 2.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 -3.2021 3.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5491 -2.4882 3.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5219 -1.3627 2.6507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 0.6135 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.8458 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 2.0201 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 4.2905 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 4.5013 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 4.1162 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 1.1541 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 2.7715 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 2.5607 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 0.5491 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 0.7770 5.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 3.2051 4.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 2.2301 6.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 2.5109 8.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 0.9978 7.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 4.6885 5.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 4.6661 7.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 4.3853 5.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 1.4233 6.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 2.9364 7.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 2.9587 5.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 -1.1654 3.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 1.4873 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1931 1.5170 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 -0.3865 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 -2.3336 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2372 -3.1394 3.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3540 -4.1536 3.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7296 -3.0566 3.4352 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC01551819 $$$$ ZINC01552706 -OEChem-08230709463D 57 58 0 0 0 0 0 0 0999 V2000 -8.4080 -6.1222 -4.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9005 -6.5167 -3.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4457 -7.9427 -2.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4284 -6.4481 -3.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3286 -5.5681 -2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4035 -4.6212 -2.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8734 -3.7423 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2811 -3.8322 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2111 -4.7787 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7346 -5.6501 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6470 -6.5854 -0.5296 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1436 -7.8677 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6565 -4.8723 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6249 -4.1884 2.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0114 -4.1798 1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7855 -6.3436 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9113 -2.7568 -2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 -1.9488 -2.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1605 -0.9633 -2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 -0.0840 -1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 0.8622 -2.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 0.9420 -3.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 0.0781 -4.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 -0.8765 -4.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 1.9788 -3.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 1.4047 -3.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 0.2701 -3.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3194 -6.1711 -4.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8216 -6.8082 -5.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7320 -5.1063 -4.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7887 -8.2204 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8668 -8.6299 -3.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3575 -7.9937 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7525 -5.4321 -3.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8421 -7.1341 -3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7793 -6.7291 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0887 -4.5580 -3.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8710 -3.1581 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7323 -8.6471 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1018 -7.9550 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2127 -7.9792 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5330 -3.1402 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9470 -4.2561 3.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6596 -4.6818 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7464 -4.6669 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3336 -4.2475 2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9195 -3.1315 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9078 -6.8914 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8609 -6.4206 2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6797 -6.7671 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9442 -0.1456 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 1.5425 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 0.1489 -5.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -1.5529 -4.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 2.8534 -3.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 2.2693 -4.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 2.1521 -4.1297 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 3 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC01552706 $$$$ ZINC01552707 -OEChem-08230709463D 57 58 0 0 0 0 0 0 0999 V2000 8.5373 2.3208 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7158 0.8279 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0513 0.0985 1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8548 0.6314 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4394 0.2693 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3549 1.0958 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 0.5765 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -0.7811 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 -1.5987 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3577 -1.0781 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4294 -1.8892 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3315 -2.0518 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 -3.0613 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -3.4129 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0329 -3.3537 -2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5266 -3.9022 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 1.4313 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 2.1321 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 2.9869 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 2.4686 -1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2834 3.2965 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 4.6385 -1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 5.1607 -1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 4.3424 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 6.4721 -0.9603 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 5.5377 -2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 5.7418 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 5.2115 0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7258 2.4608 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4605 2.7249 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2983 2.8405 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2672 -0.9481 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9230 0.5620 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2025 0.1619 2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4642 0.7126 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6148 1.3965 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2971 -0.3548 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4193 2.1433 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 -1.1877 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7780 -2.3773 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8227 -1.1017 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0818 -2.8002 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3618 -2.8138 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -4.4707 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -3.2045 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0430 -3.5303 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 -4.2383 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0384 -2.5010 -3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 -3.7458 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5335 -4.9565 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5254 -3.6034 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 1.4213 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 2.8964 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 4.7495 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 6.5007 -2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 5.0774 -2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 6.5127 -0.6868 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 3 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC01552707 $$$$ ZINC01704218 -OEChem-08230709463D 58 59 0 0 0 0 0 0 0999 V2000 11.2493 -4.2600 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1536 -3.2240 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6256 -3.8500 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0376 -2.0222 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7018 -2.7640 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0988 -2.5283 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1066 -1.7790 2.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -3.8742 2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8411 -1.7086 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1178 -1.3678 2.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 -0.6165 2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 -0.2037 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 -0.5518 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -1.2981 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 0.5355 1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 0.9253 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 1.7446 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 2.9668 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 3.8154 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 3.4767 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 4.3366 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 5.5490 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 5.8917 1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 5.0267 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 5.3656 1.9536 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 6.4672 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 7.5228 1.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5851 -5.0959 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2751 -4.6209 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9559 -3.8013 2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5574 -3.1119 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6598 -4.1777 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9957 -4.7062 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8080 -1.6748 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0860 -2.3158 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8487 -1.2196 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1283 -3.5313 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6705 -1.8368 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6606 -1.5716 3.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9986 -2.3913 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3786 -0.8402 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1758 -4.4742 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6883 -4.4003 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1923 -3.7070 3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4549 -1.6891 3.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 -0.3503 3.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 -0.2355 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9798 -1.5649 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 0.0358 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 1.5284 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 1.1743 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 1.9664 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 2.5386 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 4.0717 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 6.8296 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 4.7586 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 6.2075 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 6.1355 0.7143 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC01704218 $$$$ ZINC01723396 -OEChem-08230709463D 55 58 0 0 0 0 0 0 0999 V2000 3.5654 -1.2692 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 -0.4739 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 0.8865 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 1.4739 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 0.6641 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.7116 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 1.2658 1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 2.4636 1.8251 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 2.8199 -0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 3.4187 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 4.8818 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 5.6372 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 7.0021 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0834 7.6385 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2585 6.8917 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2039 5.5259 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1435 9.0242 0.4849 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 9.5977 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1388 11.1017 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 11.7635 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 13.2574 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7754 13.9025 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 13.7117 -2.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 12.2170 -2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 11.5722 -1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 11.1156 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 9.6111 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -2.3336 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 -0.9236 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 1.4984 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 -1.3386 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8107 2.8380 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 5.1448 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 7.5851 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2145 7.3893 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1158 4.9475 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9563 9.1208 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 9.4288 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7433 11.5302 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6296 11.2717 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 13.7276 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3849 13.3923 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 13.4331 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8824 14.9675 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 14.1713 -3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 14.1814 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9426 11.7472 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 12.0814 -3.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 10.5072 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 12.0417 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 11.5538 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 11.2854 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 9.4419 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 9.1441 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 0.4880 2.3820 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 55 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 27 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC01723396 $$$$ ZINC01723398 -OEChem-08230709463D 56 59 0 0 0 0 0 0 0999 V2000 -3.7009 3.3886 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 4.0561 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0841 5.1354 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 5.5372 1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8594 4.8717 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 3.7861 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 3.0698 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 2.0579 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3922 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 2.1108 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 1.4528 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 0.0532 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -0.6751 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -2.0315 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -0.6536 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -1.8688 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2985 5.8138 0.8625 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1021 7.2477 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4353 7.9818 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4517 7.4065 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8029 8.0955 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6498 9.5979 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1594 9.8331 -1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8075 9.1440 -1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9609 7.6416 -1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6020 5.9036 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 5.2296 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 2.5549 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6969 3.7475 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 6.3746 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 5.1844 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 3.3804 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 3.1906 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 2.0128 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 -0.5582 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -2.4203 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3802 7.6445 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7281 7.3928 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2928 9.0436 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8032 7.8498 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5266 7.6839 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1510 7.9278 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9269 10.0096 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6129 10.0889 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0504 10.9034 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8824 9.4216 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0844 9.5554 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4584 9.3119 -2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 7.1505 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6836 7.2301 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2923 5.4814 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9889 5.7368 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8558 5.3834 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3358 4.1612 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 0.0464 -0.0437 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 56 1 0 0 0 0 18 28 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC01723398 $$$$ ZINC01911337 -OEChem-08230709463D 57 59 0 0 0 0 0 0 0999 V2000 9.2505 -0.9355 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -1.0010 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5537 -2.4623 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 -3.1150 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1035 -2.5364 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 -1.0305 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3332 -0.3239 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3118 1.0666 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 1.7525 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 1.0431 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 -0.3516 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 1.7620 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 1.0739 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 1.7921 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 1.7425 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2233 3.1410 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 3.8573 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 3.1914 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 3.8607 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 5.0756 0.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 3.2595 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4557 3.7429 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5611 5.1680 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 -3.0091 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7865 -3.0293 1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6263 -0.2763 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3602 0.1067 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2245 -1.4244 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5739 -1.4422 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4975 -2.9784 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2980 -2.5161 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6045 -2.8994 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4511 -4.1931 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2424 1.6146 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 -0.9057 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 2.8419 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 -0.0059 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 1.1899 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 4.9371 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 3.7445 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 3.6259 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 3.6143 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6127 5.4546 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0663 5.5741 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0846 5.5624 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 -4.0979 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -2.5981 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -2.6679 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 -2.7026 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8296 -2.6184 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 -4.1180 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2182 -0.3118 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6014 -0.7632 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 0.7626 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 3.1708 0.0507 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 57 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC01911337 $$$$ ZINC02060388 -OEChem-08230709463D 56 58 0 0 0 0 0 0 0999 V2000 -7.5054 6.4363 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7997 6.5211 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4238 6.6525 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 6.6995 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4599 6.6205 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8352 6.4834 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 6.8432 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 5.4770 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 4.4843 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 5.3582 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 4.1012 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 3.7806 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 2.3778 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5025 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4597 2.5532 0.0217 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 -0.5592 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -2.0892 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 -2.5880 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 -2.1998 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 -1.2795 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -0.6629 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 0.8530 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 1.1811 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 1.9126 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 4.8408 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 5.2585 -1.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5803 6.3329 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3233 6.4843 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 6.7187 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9367 6.6617 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3865 6.4168 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 7.4033 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 7.3753 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 6.1521 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 -0.3673 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 -0.3596 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -0.1965 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 -0.2499 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 -2.4996 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -2.4108 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 -2.1457 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -3.6750 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 -3.1003 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 -1.6871 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 -0.4888 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -1.8590 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -0.8868 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 -1.0841 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 1.2566 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 1.3020 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 1.8202 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 0.2595 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.2407 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 2.7543 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 5.3538 1.0887 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC02060388 $$$$ ZINC02077904 -OEChem-08230709463D 52 54 0 0 0 0 0 0 0999 V2000 0.1335 -6.8792 2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -6.3483 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -4.8186 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -4.2876 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 -2.7809 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 -2.1062 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -0.7463 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0039 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -0.6961 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 -2.0949 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 0.0816 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 1.4645 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 2.0487 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.3296 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 3.5264 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 4.3136 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 5.6890 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 6.2923 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 5.5111 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 4.1321 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 6.1047 0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 5.2423 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 7.6478 0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8987 8.3873 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 -0.5790 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 -1.7882 0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -0.0385 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 -6.5138 3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 -6.5331 3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 -7.9691 2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 -6.7137 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 -6.6945 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -4.4531 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 -4.4724 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 -4.6530 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 -4.6338 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -2.6716 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1929 -2.6282 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 2.0854 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 3.8463 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 6.2973 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 3.5252 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 4.6209 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6237 4.6058 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 5.8424 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 8.1432 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 9.4546 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 8.1281 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 0.1478 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2602 -0.6612 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 0.9099 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 0.1602 -0.1488 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M CHG 1 52 -1 M END > ZINC02077904 $$$$ ZINC02094129 -OEChem-08230709463D 57 59 0 0 0 0 0 0 0999 V2000 3.7041 -0.8137 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -0.0641 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 1.4000 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 2.1431 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 3.5066 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 4.1643 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 3.4447 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 2.0584 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3380 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 -0.6119 0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 -0.7283 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 -2.2351 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 -2.7368 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 -4.2436 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -4.8536 -0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 4.1659 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 5.5213 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 6.2047 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 7.6927 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 8.3820 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 9.7463 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 10.4227 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 9.7341 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 8.3692 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 11.9107 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 12.6082 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 12.4216 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 12.2130 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -0.9886 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -0.2253 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 -1.7694 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 1.6389 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 4.0799 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -2.6140 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -2.5886 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -2.3579 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 -2.3833 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 4.3347 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 5.1238 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 3.5609 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 5.9227 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 5.9316 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 7.8542 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 10.2842 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 10.2626 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 7.8313 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6686 12.3928 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 13.6845 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 12.2442 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 11.9247 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 13.4979 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 12.2063 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 11.8490 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 13.2892 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 11.7161 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -4.9081 -2.6415 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 57 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC02094129 $$$$ ZINC02094757 -OEChem-08230709463D 54 56 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -0.7494 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 -0.0833 -2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -0.8021 -3.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -2.1953 -3.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -2.8707 -2.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -2.1559 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -2.7946 -0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -2.1174 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -2.7363 2.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 -0.7080 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 0.0157 2.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 0.2410 2.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 0.9647 4.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 1.2690 4.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -2.8962 -4.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -2.1409 -5.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 -3.0813 -7.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -3.4922 -7.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 -4.3583 -8.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -4.8060 -9.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -4.3913 -8.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 -3.5287 -7.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 -5.7465 -10.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -5.0988 -11.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 -6.0446 -10.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -7.0508 -10.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.8801 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 1.8639 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 1.8543 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 0.9961 -2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 -0.2881 -4.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 -3.9505 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 -0.5834 3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5251 0.9777 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 0.8401 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 -0.7210 3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -1.5246 -6.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -1.5008 -6.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -3.1392 -7.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 -4.6825 -9.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 -4.7411 -9.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1559 -3.2044 -7.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -4.1696 -11.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7598 -5.7791 -12.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 -4.8864 -11.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -6.5060 -10.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -6.7248 -11.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -5.1154 -11.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -6.8384 -9.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -7.7310 -10.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 -7.5121 -9.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 1.2712 4.8682 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC02094757 $$$$ ZINC02134106 -OEChem-08230709463D 60 62 0 1 0 0 0 0 0999 V2000 0.4824 0.2078 -2.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 0.8660 -1.2733 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0842 2.3679 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 2.9607 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 2.7202 -2.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 1.2172 -2.9607 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8550 0.6373 -1.5778 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0764 -0.4300 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 1.3485 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 0.7367 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 0.8030 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 1.3224 2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 0.2534 0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1232 -0.8306 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 0.6161 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -0.2269 1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 0.0496 1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 -0.6904 1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -0.0957 1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1627 0.9635 2.7325 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 1.0768 2.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 2.0711 3.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 3.0287 4.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 4.0213 4.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 4.0180 4.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 0.9804 -3.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 0.5435 -3.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 1.2089 -4.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 -0.7959 -4.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -1.3762 -5.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 -0.7653 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 0.8408 -3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 0.0791 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9689 2.5332 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 2.8492 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 2.4837 -3.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 4.0322 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 3.1371 -3.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 3.2052 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 1.2313 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 2.4085 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 -0.3027 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 1.3010 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 1.4662 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 1.6068 3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 0.4180 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 1.6732 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 0.0298 2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -1.2840 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 -1.5694 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -0.4242 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 2.0681 3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 3.0317 4.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 1.4696 -2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 1.3931 -4.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -0.0901 -3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 -2.4630 -5.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -1.0254 -6.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 -1.0758 -4.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 4.9736 5.5026 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC02134106 $$$$ ZINC02212374 -OEChem-08230709463D 51 53 0 0 0 0 0 0 0999 V2000 -2.4126 0.9647 2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 0.4891 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 -0.4768 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6327 -0.9844 2.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 -1.8838 2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1431 -2.2997 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5955 -1.8073 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5543 -0.8929 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0069 -0.3998 -1.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 0.4894 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 0.9103 -2.2477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4615 0.9450 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 1.9397 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.2041 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1619 -3.1950 0.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6828 -3.6645 2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7988 -4.6434 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1018 -4.1940 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1250 -5.0914 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8463 -6.4393 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5438 -6.8893 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5201 -5.9914 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9623 -7.4182 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0190 -8.4403 2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2926 -6.6663 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7084 -8.1418 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 1.8511 2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 0.1773 3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 1.2098 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 -0.6656 3.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0927 -2.2754 3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9779 -2.1346 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 2.5607 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 2.5704 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8902 -4.1579 2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0655 -2.8212 2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3201 -3.1414 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1425 -4.7398 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3261 -7.9424 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5026 -6.3429 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1999 -7.9247 3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8262 -9.1483 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0712 -8.9759 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2522 -5.9382 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0998 -7.3743 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4735 -6.1508 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7606 -8.6774 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5156 -8.8498 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6680 -7.4137 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 1.8910 0.0013 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M CHG 1 51 -1 M END > ZINC02212374 $$$$ ZINC02472435 -OEChem-08230709463D 60 64 0 1 0 0 0 0 0999 V2000 -2.2007 10.3870 -3.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 9.8633 -2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 8.3396 -2.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 7.8159 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 6.2921 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 5.7684 -0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4506 6.1447 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 6.2852 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 5.3256 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 4.0254 -0.1310 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1583 3.4567 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 4.2659 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 3.6997 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 2.3139 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 1.5044 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 2.0709 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 1.1277 0.0703 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1015 0.5279 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 0.2166 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 0.0685 -1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 0.8555 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 1.8600 0.0545 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9086 2.0611 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 3.1354 -0.7761 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3652 3.6356 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 2.7860 -2.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 2.1641 -3.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 1.8401 -4.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 2.1454 -4.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 2.7721 -3.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 3.0926 -2.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 1.7103 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 2.4213 -0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 10.1108 -4.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 9.9508 -3.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 11.4725 -3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 10.1395 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 10.2995 -2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 8.0633 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 7.9034 -2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 8.0921 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 8.2520 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 6.0159 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 5.8560 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 6.3506 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 7.2727 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 5.7256 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 5.2025 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 4.3328 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 0.4303 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -0.2492 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7137 -0.5370 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 1.3864 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9438 0.1961 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7888 1.9286 -2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 1.3509 -5.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 1.8947 -5.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 3.0109 -4.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9619 3.5822 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.3699 -0.0837 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 24 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC02472435 $$$$ ZINC02504720 -OEChem-08230709463D 58 60 0 0 0 0 0 0 0999 V2000 3.7514 7.0173 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 5.8349 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9475 4.9172 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 5.4595 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1876 4.6400 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0373 3.2704 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 2.7082 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7785 3.5431 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 2.9881 -0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 3.7210 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 5.1050 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 5.8314 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 5.1873 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 3.8107 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 3.0638 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 1.5909 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 0.9430 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 5.9946 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 5.0497 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 6.8704 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 6.8832 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 1.2438 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 0.7569 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4883 5.2481 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0908 6.0780 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4624 4.1347 -2.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2323 6.1490 -2.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 6.3552 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 7.6943 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7031 7.5486 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 6.6512 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2755 6.5319 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8502 2.6333 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 6.9108 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 3.3107 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 4.4166 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 5.6336 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 4.4258 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 7.5435 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 7.4543 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 6.2373 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 6.2592 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 7.4671 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 7.5563 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2732 5.4362 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0315 6.5179 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3968 6.8712 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0332 3.5435 -2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4032 4.5746 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 3.4929 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 6.9422 -2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1730 6.5889 -3.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8031 5.5578 -3.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 5.5162 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 6.8847 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 7.0353 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6742 0.4452 -1.2111 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 57 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC02504720 $$$$ ZINC02570982 -OEChem-08230709463D 52 54 0 1 0 0 0 0 0999 V2000 1.5602 4.6239 5.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 3.9310 4.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 3.3238 5.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 2.6884 4.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 2.6592 2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 3.2652 2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 3.9036 3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 1.8497 1.6294 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 2.0738 0.0196 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1552 3.1353 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 1.5195 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 2.3349 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 3.2673 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 1.9996 -2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 0.9285 -3.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3287 0.6173 -3.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4894 1.3686 -4.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6799 2.4333 -3.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7127 2.7539 -2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5517 1.0251 -5.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0447 -0.4028 -4.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1231 -0.7515 -5.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5373 -0.6467 -7.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0443 0.7812 -7.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9659 1.1299 -6.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 1.9564 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 3.9129 5.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 5.4454 5.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 5.0146 6.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 3.3469 6.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 2.2150 4.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 3.2406 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 4.3786 2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 1.5685 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4828 0.4815 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 0.3441 -2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1872 -0.2119 -4.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5884 3.0149 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8625 3.5855 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3861 1.7194 -4.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2102 -1.0971 -4.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4620 -0.4775 -3.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9576 -0.0573 -5.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4743 -1.7688 -5.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3056 -0.8951 -7.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7029 -1.3410 -7.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8788 1.4755 -7.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6270 0.8559 -8.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6146 2.1472 -6.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1314 0.4357 -6.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 52 -1 M END > ZINC02570982 $$$$ ZINC02570987 -OEChem-08230709463D 55 57 0 1 0 0 0 0 0999 V2000 -0.4170 0.6823 -6.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 0.4599 -4.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5405 1.0231 -3.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 1.8038 -4.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 2.0212 -5.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 1.4601 -6.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 1.6976 -7.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 3.1983 -8.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 3.4395 -9.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0870 2.9036 -9.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0869 1.4029 -9.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 1.1617 -7.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 0.7903 -2.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 0.1088 -2.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 1.3991 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 1.0052 -0.0143 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1464 -0.0804 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 1.5102 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 0.7827 2.1379 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 1.7371 -0.0425 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 1.0156 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 1.6809 1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 1.0724 2.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 -0.4297 2.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 -1.0950 2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 -0.4865 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 0.2481 -7.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -0.1478 -4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1832 2.2387 -3.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 2.6273 -5.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 1.1820 -8.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 3.7139 -7.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 3.5801 -8.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0338 2.9239 -10.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 4.5086 -9.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4842 3.0754 -10.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 3.4192 -8.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 0.8873 -9.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1063 1.0211 -9.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 0.0926 -7.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1518 1.6773 -7.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 1.0645 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 2.4847 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 1.1783 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 1.5182 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 2.7510 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 1.2350 3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5749 1.5463 2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 -0.8632 3.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 -0.5924 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 -0.9323 3.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -2.1651 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -0.9604 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -0.6491 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1551 2.7683 1.2110 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 18 19 2 0 0 0 0 18 55 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC02570987 $$$$ ZINC02585330 -OEChem-08230709463D 53 54 0 0 0 0 0 0 0999 V2000 2.1070 -5.1249 1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -4.6857 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -5.2204 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 -3.1805 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -2.5303 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 -1.1535 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 -0.4137 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -1.0781 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -2.4557 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 1.0554 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 1.7435 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 3.2095 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 3.7985 0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 1.0587 -0.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 1.2601 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 2.0855 1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 0.4775 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 -0.4669 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4773 -1.1981 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5626 -0.9888 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4937 -0.0502 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 0.6837 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -1.7871 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9884 -0.8372 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6418 -2.7470 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1276 -2.5875 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 -4.7301 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 -6.2136 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -4.7439 2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 -5.0805 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -4.9075 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 -6.3091 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 -4.8256 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 -3.1029 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 -0.6475 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 -0.5138 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 -2.9704 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 1.5851 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 0.4416 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 -0.6278 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 -1.9322 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3446 0.1086 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 1.4158 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7730 -0.2670 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9017 -1.4146 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1191 -0.1534 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8131 -3.4237 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5550 -3.3244 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 -2.1767 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2583 -1.9037 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0408 -3.1649 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 -3.2642 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 3.9024 -0.2506 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 53 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC02585330 $$$$ ZINC02982600 -OEChem-08230709463D 57 61 0 0 0 0 0 0 0999 V2000 5.4501 3.0531 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 2.3129 -1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 2.0565 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.3275 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 2.0597 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3896 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -1.0478 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -2.2652 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -3.4584 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 -3.3743 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 -2.1147 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 -1.0177 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 -2.0135 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 -4.5976 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6563 -5.0975 -1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -4.7716 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 -5.1548 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 -6.3778 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -7.2277 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 -6.8553 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 -5.6329 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -2.0097 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 -0.6831 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 0.0115 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 2.1269 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 3.5797 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 4.1144 -0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 3.5630 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 3.6313 1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 4.3984 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 3.2358 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 4.0043 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 2.4465 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 1.3617 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3553 2.9195 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 3.0077 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 1.4499 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9675 -1.9846 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 -2.8793 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 -1.1033 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 -4.4940 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 -6.6741 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 -8.1855 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -7.5230 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 -5.3433 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7641 2.1048 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 1.6465 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 3.8993 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 3.9030 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 4.6652 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 3.2237 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 3.0417 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 4.3542 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 3.9892 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 5.4350 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -5.1623 1.1908 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 25 2 0 0 0 0 4 5 1 0 0 0 0 5 29 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 7 24 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 57 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC02982600 $$$$ ZINC02998702 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 -7.2907 4.3254 11.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8011 3.7357 10.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6660 3.0081 9.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2208 2.4666 8.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9023 2.6532 8.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 3.3794 8.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4879 3.9229 10.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4485 2.1067 6.9843 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 2.7683 6.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 2.3741 5.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 3.1463 4.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 4.3717 5.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7633 4.3833 6.5089 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 5.4236 4.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 6.3577 3.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5358 6.1869 3.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 2.6839 3.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 1.3357 3.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 0.9111 2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 1.8207 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 3.1607 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8893 3.5959 2.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 1.3509 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 2.0623 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 1.6736 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1390 3.6071 12.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 5.2376 12.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3523 4.5580 11.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6909 2.8634 10.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8970 1.8991 7.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0078 3.5225 8.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 4.4914 10.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8103 1.2645 6.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 5.9883 5.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 4.9441 4.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 0.6247 3.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -0.1332 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 3.8671 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 4.6418 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 0.2743 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 1.7225 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 3.1389 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 1.8324 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 1.3338 -2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 1.1667 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 2.7501 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 7.3796 3.1335 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M CHG 1 47 -1 M END > ZINC02998702 $$$$ ZINC03138590 -OEChem-08230709463D 57 59 0 0 0 0 0 0 0999 V2000 7.6398 4.3866 -1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9949 3.8995 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6925 2.4275 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 1.5041 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4442 0.1424 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1489 -0.2950 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1153 0.6242 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3767 1.9917 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 2.9658 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5186 4.1540 0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 2.4867 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 3.9125 0.2651 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 3.0851 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 3.8336 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 3.1530 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 1.7701 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 1.1033 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1408 1.7612 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 5.3052 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 5.8844 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7969 -1.7541 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9323 -2.6299 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2384 -2.1787 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6112 -0.8054 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0178 -0.9474 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7900 -0.2428 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 -2.0831 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 -2.0400 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8585 5.4513 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 3.8373 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5791 4.2183 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4057 4.4488 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0556 4.0678 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7268 1.8406 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1009 0.2805 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 1.9169 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 1.9027 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 3.6944 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 1.2148 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 0.0236 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0124 -2.5174 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7362 -3.6733 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0305 -2.8929 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0986 -2.1135 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3035 0.0279 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8619 -1.6325 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1775 -1.3389 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5015 -0.1307 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6363 -0.9258 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0718 0.7290 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 -1.4740 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -3.1383 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4465 -1.8714 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 -1.7975 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 -3.0951 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -1.4312 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 6.0098 0.5297 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 24 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 19 20 2 0 0 0 0 19 57 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC03138590 $$$$ ZINC03626606 -OEChem-08230709463D 67 71 0 1 0 0 0 0 0999 V2000 -0.4334 8.4351 -5.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 8.4487 -3.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 8.1229 -2.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 7.7970 -3.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 7.4642 -1.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 7.4540 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 7.7833 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 8.1156 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 7.8024 0.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 7.1265 1.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5362 7.5447 3.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 9.0790 3.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 9.5251 3.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 9.0770 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5883 7.5538 1.7927 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1311 7.1004 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 7.0795 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 7.7400 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 7.3579 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6542 5.8378 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 5.1765 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3585 5.5590 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 5.6344 1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 5.1177 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 3.7503 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 2.8917 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 3.4075 2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 4.7803 2.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 5.2889 3.7267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 4.3511 4.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3116 5.0934 5.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 6.3015 5.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.5467 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 1.0858 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 8.7131 -5.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 7.4350 -5.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 9.1468 -5.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 7.8043 -4.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 7.2092 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 8.3684 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 7.0772 4.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 7.2296 3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 9.5380 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1972 9.3892 4.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 10.6112 3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 9.0778 4.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1121 9.5293 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 9.3889 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 8.8230 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9805 7.3993 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4557 7.8289 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0548 7.6978 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0838 5.4979 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 5.5659 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 4.0936 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8604 5.5161 2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 5.2208 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 5.0870 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 5.7841 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 3.3489 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 2.7411 3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 3.7164 4.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 3.7336 5.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -0.0041 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 1.4636 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 1.4463 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 4.4123 6.8254 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 17 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 67 1 0 0 0 0 33 34 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03626606 $$$$ ZINC03626830 -OEChem-08230709463D 58 59 0 1 0 0 0 0 0999 V2000 -5.9585 -6.3782 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1938 -4.9394 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9597 -4.9498 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0099 -4.1901 -1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 -4.2502 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9961 -4.1191 -1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 -3.4865 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -2.9854 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 -3.1216 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5221 -3.7496 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 -2.2962 0.0441 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4282 -2.5870 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -0.7801 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 -0.3582 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 -1.1632 -2.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 -2.6869 1.3355 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -2.5552 1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -2.1966 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 -2.8470 2.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -3.2534 3.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -3.5283 5.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 -3.3921 5.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -2.9850 4.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 -2.7116 3.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -3.6890 6.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -2.4346 7.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8408 -4.1157 7.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -4.8180 6.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 -6.9120 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9178 -6.8766 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 -6.3708 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1273 -3.9249 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9190 -5.4483 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3783 -5.4837 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 -4.1827 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9692 -4.6886 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1776 -3.1651 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2658 -4.5105 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 -3.3840 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0318 -2.7340 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 -3.8524 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -0.2826 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 -0.5029 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 -3.0404 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 -3.3558 3.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 -3.8464 5.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 -2.8806 4.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -2.3939 2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -1.6302 7.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 -2.6493 8.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 -2.1305 6.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 -5.0094 7.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -4.3304 8.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 -3.3114 7.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -4.5140 5.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4068 -5.0327 7.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -5.7116 6.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 0.9119 -1.5957 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 58 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03626830 $$$$ ZINC03626832 -OEChem-08230709463D 58 59 0 1 0 0 0 0 0999 V2000 2.3144 7.9029 2.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 7.0674 3.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 7.8432 2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 6.7728 4.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 5.7702 2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 4.8957 2.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 3.7061 1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 3.3910 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 4.2679 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 5.4551 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 2.0943 0.1355 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9512 1.3970 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 2.3573 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 1.0462 -1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 0.0048 -1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 1.5192 0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 0.8195 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 0.5880 2.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 0.3336 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 0.6027 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0544 0.1426 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5665 -0.5753 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 -0.8414 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -0.3912 2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9893 -1.0702 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7735 -0.4706 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6370 -0.6460 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0019 -2.5964 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3447 8.1128 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 8.8411 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 7.3502 3.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 7.2479 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 8.7814 3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 8.0531 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 6.2201 4.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 7.7110 5.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 6.1775 4.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 5.1421 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 3.0230 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 4.0237 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 6.1385 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 2.9742 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 2.8761 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 1.6385 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 1.1668 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6751 0.3469 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -1.4023 2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8603 -0.5995 2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7645 0.6167 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8026 -0.8285 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3121 -0.7728 3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0783 -1.0731 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6661 -1.0039 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6280 0.4413 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5405 -2.8986 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0310 -2.9543 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4432 -3.0236 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3679 1.0353 -3.2870 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 58 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03626832 $$$$ ZINC03648490 -OEChem-08230709463D 53 55 0 0 0 0 0 0 0999 V2000 2.7629 3.5031 -5.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 2.6611 -4.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 3.5184 -3.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 2.6764 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 2.1685 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 1.3112 -2.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 2.1532 -3.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 1.3392 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4838 0.7964 -0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 1.2007 1.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 1.9094 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 3.1754 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7556 3.8375 1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 2.6503 1.0932 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 1.3516 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 0.0830 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 -0.6853 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 5.1882 2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 5.9744 2.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 7.2319 3.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5499 7.7190 3.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5873 6.9471 2.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3362 5.6856 2.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 0.3061 2.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 0.8364 2.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -1.0950 1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 4.3518 -4.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 2.8923 -5.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 3.8649 -5.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 1.8123 -4.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 3.8802 -3.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 4.3671 -2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 1.8276 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.2871 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 3.0173 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 0.9494 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 0.4625 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 1.5425 -3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 3.0020 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 3.6441 2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 5.5974 2.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 7.8395 3.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7518 8.7060 3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5960 7.3330 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1470 5.0839 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6769 0.2609 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 0.7824 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 0.2322 3.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 1.8724 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 -1.4897 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 -1.7502 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -1.0432 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.2761 -0.2060 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03648490 $$$$ ZINC03746148 -OEChem-08230709463D 54 56 0 0 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -0.4649 -1.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -1.8110 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 -2.6658 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -4.0467 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 -4.5590 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 -3.7009 -2.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -2.3286 -2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 -1.4870 -3.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 -2.0852 -4.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -4.9652 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -6.0609 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -6.6689 1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 -7.7947 2.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -8.1119 3.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -7.3254 3.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 -6.2112 2.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -5.8683 1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -4.8427 1.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 -4.1396 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 -9.3256 4.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -9.1750 5.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -9.4586 5.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -10.5756 3.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -6.5557 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -5.9284 1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4725 -5.1585 2.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 -2.2658 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -5.6271 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 -4.0986 -3.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4014 -2.6949 -4.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 -2.7130 -5.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 -1.3041 -5.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -8.4112 2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 -7.5897 4.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -5.6057 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 -8.2845 6.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 -10.0528 6.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 -9.0803 4.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 -9.5659 4.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -10.3365 5.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 -8.5681 5.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -10.4809 3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 -11.4535 4.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -10.6830 2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 -7.6401 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -6.2830 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1219 -6.2249 1.3390 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03746148 $$$$ ZINC03748583 -OEChem-08230709463D 54 56 0 0 0 0 0 0 0999 V2000 -2.5726 4.0380 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 3.4740 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 2.0460 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3835 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 2.0948 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 1.4148 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 0.0165 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -0.6842 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 -0.7724 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 -2.2733 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -0.4186 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 -0.4052 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 -0.6537 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -2.0813 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 -2.6546 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 2.1707 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 2.9791 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 3.5006 0.5988 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 4.3541 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3431 4.7559 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7173 4.3032 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8939 3.4525 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 3.0467 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 2.1952 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 1.5070 -2.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 2.0353 -3.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 5.1272 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1039 3.6991 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 3.6894 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 3.8129 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 3.8226 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 3.1746 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -1.7642 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 -2.5349 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 -2.8290 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -2.5253 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 0.6506 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -0.9744 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -0.6802 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 -0.6573 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 -0.9610 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 0.6640 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9978 -2.4260 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 -2.4170 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -2.3188 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 -3.7435 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 -2.3098 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 3.1787 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9043 4.7110 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9903 5.4297 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6494 4.6249 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1670 3.0949 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 0.2646 -2.4376 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03748583 $$$$ ZINC03752648 -OEChem-08230709463D 55 58 0 0 0 0 0 0 0999 V2000 -1.0242 7.8184 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 6.3245 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 5.6158 -0.5642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 4.2688 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 3.6406 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 2.2693 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 1.5161 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 2.1269 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 3.5098 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 4.1703 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 5.0540 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 5.4537 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 6.3217 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 6.4867 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 5.7931 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 4.9353 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 4.7546 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 3.9786 -1.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 3.3888 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 7.3301 1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7634 7.9175 2.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9246 9.1722 2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 9.8012 3.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 10.1795 4.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6387 8.9247 4.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0284 8.2958 3.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 5.5330 1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 4.6217 3.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 3.6800 3.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 8.3589 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 8.1853 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 7.9753 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 5.9576 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 6.1675 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 4.2227 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 1.7833 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 0.4456 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 1.5353 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7203 6.8602 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 5.9294 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 4.4025 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 7.2022 2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 9.8875 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 8.9027 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 9.0859 3.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 10.6951 3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5222 10.6276 5.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3811 10.8948 3.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0575 8.2094 5.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5399 9.1942 4.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6260 7.4019 3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6096 9.0111 2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 6.5477 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 5.5238 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 4.8563 4.3148 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03752648 $$$$ ZINC03752649 -OEChem-08230709463D 55 58 0 0 0 0 0 0 0999 V2000 5.0936 12.2258 1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 10.9838 1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 10.1232 0.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 8.9671 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 8.0861 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 6.9122 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 6.6095 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 7.5002 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8362 8.6698 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 5.3516 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 5.2416 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 3.8311 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 3.1102 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 1.7491 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 1.0941 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 1.7936 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 3.1666 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 4.1138 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 3.9339 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 1.0438 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 1.7914 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 2.0500 1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 2.8504 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3510 2.0566 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0566 1.7980 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7591 0.9976 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 6.3607 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 6.9589 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 6.5215 -1.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8392 12.8823 2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 11.9252 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 12.7548 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 11.2844 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 10.4548 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 8.3212 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 6.2277 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 7.2716 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 9.3575 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 3.6163 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 0.0280 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 1.2757 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 2.7428 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0074 1.0985 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 2.6154 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 3.8018 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4081 3.0346 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2754 2.6268 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4576 1.1051 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9501 2.7495 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8778 1.2325 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5494 0.8134 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 0.0461 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 5.9699 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1955 7.1282 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 7.9778 -0.5845 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03752649 $$$$ ZINC03752650 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 0.4561 1.3001 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3124 -0.2230 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7471 -0.7571 -1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -2.1072 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -2.8971 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -4.2823 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 -4.8645 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 -4.0711 -3.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -2.6940 -2.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 -1.9157 -3.9479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -2.5829 -5.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 -5.1314 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 -6.2869 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -6.7906 1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 -7.9168 2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 -8.1175 3.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 -7.2048 3.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 -6.0920 2.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 -5.8706 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 -4.8735 0.9961 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 -4.1061 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 -9.2111 4.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 -10.0427 4.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -11.0407 3.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -11.9311 2.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -12.6917 4.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -11.6937 5.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -10.8033 5.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 -6.9279 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 -6.4117 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -5.6059 1.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 1.5647 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 1.7133 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 1.7075 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -0.6362 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 -0.4875 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 -2.4430 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -5.9362 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -4.5229 -4.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -3.1310 -5.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 -1.8478 -5.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 -3.2789 -4.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 -8.6252 2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 -7.3714 4.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -5.3909 3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 -9.4241 4.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -11.6593 3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 -10.4989 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -11.3125 2.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 -12.6421 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 -13.3260 4.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -13.3103 4.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 -11.0751 5.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 -12.2356 6.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 -10.0923 6.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 -11.4219 5.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -8.0096 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -6.6834 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 -6.8470 0.5055 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03752650 $$$$ ZINC03752653 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 1.6382 3.4361 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 1.9131 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 1.3320 -0.6018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 -0.0238 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.7764 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 -2.1520 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 -2.7901 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 -2.0332 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 -0.6544 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 0.0860 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 -0.6267 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -4.2648 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -5.0421 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -6.4279 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 -7.6573 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5463 -8.8220 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 -8.7752 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 -7.5704 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -6.3847 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -5.0592 -0.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -4.7362 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -10.0204 0.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 -9.9912 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 -9.8913 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -9.8600 1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 -11.1409 2.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 -11.2408 3.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -11.2721 2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 -4.5673 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 -4.3062 2.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -4.4872 2.9792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6149 3.8793 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 3.7093 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 3.8046 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 1.6399 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 1.5446 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -0.2841 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 -2.7354 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -2.5235 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9481 0.0811 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3298 -1.2998 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -1.2051 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 -7.6950 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 -9.6926 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 -7.5464 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 -9.1275 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 -10.7550 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 -8.9788 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -8.9964 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 -9.7889 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 -11.1186 3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 -12.0045 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 -10.3771 4.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 -12.1533 4.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 -11.3432 3.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 -12.1357 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -5.3322 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 -3.6478 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -3.8727 3.5335 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03752653 $$$$ ZINC03752654 -OEChem-08230709463D 54 57 0 0 0 0 0 0 0999 V2000 3.9058 11.3537 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 10.2474 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 8.9654 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 8.0880 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 6.9127 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 6.6098 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 7.5018 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 8.6708 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 5.3517 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 5.2419 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 3.8313 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 3.1103 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 1.7491 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 1.0940 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 1.7933 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 3.1666 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 4.1135 0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 3.9334 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 1.0438 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 1.7914 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 2.0504 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1982 2.8508 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3510 2.0568 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 1.7978 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 0.9974 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 6.3613 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 6.9581 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 6.5195 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 11.0680 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 11.5004 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4717 12.2810 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 10.5331 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 10.1007 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 8.3238 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 6.2288 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 7.2754 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 9.3597 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 3.6164 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 0.0278 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 1.2752 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5001 2.7427 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 1.0992 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 2.6161 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 3.8021 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4078 3.0354 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2753 2.6270 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4574 1.1055 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 2.7490 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8780 1.2321 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5497 0.8128 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 0.0461 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 5.9712 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 7.1294 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 7.9770 -0.5903 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03752654 $$$$ ZINC03752658 -OEChem-08230709463D 57 60 0 0 0 0 0 0 0999 V2000 3.6560 11.4388 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 10.2474 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 10.2741 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 8.9654 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 8.0880 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 6.9127 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 6.6098 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 7.5018 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 8.6708 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 5.3517 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 5.2419 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 3.8313 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 3.1103 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 1.7491 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 1.0940 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 1.7933 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 3.1666 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 4.1135 0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 3.9334 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 1.0438 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 1.7914 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 2.0504 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1982 2.8508 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3510 2.0568 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 1.7978 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 0.9974 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 6.3613 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 6.9581 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 6.5195 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 11.3794 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 12.3661 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 11.4198 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 10.3068 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0186 9.4253 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9036 11.2013 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 10.2147 2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 8.3238 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 6.2288 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 7.2754 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 9.3597 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 3.6164 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 0.0278 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 1.2752 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5001 2.7427 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 1.0992 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 2.6161 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 3.8021 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4078 3.0354 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2753 2.6270 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4574 1.1055 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 2.7490 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8780 1.2321 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5497 0.8128 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 0.0461 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 5.9712 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 7.1294 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 7.9770 -0.5903 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC03752658 $$$$ ZINC03752678 -OEChem-08230709463D 55 58 0 0 0 0 0 0 0999 V2000 3.1265 -1.0955 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -0.4342 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 0.9835 -0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 1.7260 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 1.1008 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 1.8515 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 3.2269 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 3.8638 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 3.1055 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 5.3379 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 6.1071 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 7.4950 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 8.7193 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 9.8881 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 9.8505 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 8.6510 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 7.4611 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 6.1393 -0.8107 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 5.8226 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 11.0815 0.9151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 11.0419 1.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 10.9490 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 10.9067 2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 12.1788 2.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 12.2717 3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 12.3141 2.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 5.6231 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 5.3476 2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 5.5260 3.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 -2.1769 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8024 -0.7329 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5317 -0.8479 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 -0.7968 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 -0.6818 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 0.0246 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 1.3600 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 3.8101 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 3.5930 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 8.7499 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 10.7711 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 8.6342 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 10.1716 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5354 11.8193 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 10.0427 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 10.0363 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5215 10.8405 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3782 12.1486 3.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 13.0491 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 11.4014 4.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 13.1781 4.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 12.3803 3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 13.1844 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 6.3875 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 4.7079 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 4.9040 3.6346 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 38 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03752678 $$$$ ZINC03794977 -OEChem-08230709463D 55 59 0 0 0 0 0 0 0999 V2000 -4.1166 0.5662 -3.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7671 0.9266 -3.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 1.7201 -3.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 2.1430 -5.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 2.9484 -5.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 3.3407 -5.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 2.9170 -4.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 2.1073 -3.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 1.6454 -2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 2.1430 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 1.6740 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 2.2363 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 1.7387 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 2.2077 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 0.2098 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -0.3525 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 0.1451 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 0.1165 -2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 4.2032 -6.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 4.5431 -6.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 4.6148 -7.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 5.4883 -8.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 6.8360 -8.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 7.7263 -9.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 7.2713 -10.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 5.9143 -10.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 5.0316 -9.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 8.2205 -11.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 7.8232 -11.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 1.4677 -3.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 0.0240 -4.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 -0.0678 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 1.8396 -5.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 3.2765 -6.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 3.2210 -4.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 1.7424 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 3.2322 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 2.0285 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 3.3255 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 1.9022 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 2.1393 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 3.2969 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 1.8532 -3.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 -0.1243 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -0.1447 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -1.4417 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 -0.1890 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 -0.2555 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -0.2380 -3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -0.2841 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 7.1862 -7.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 8.7740 -9.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 5.5587 -10.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 3.9830 -9.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 9.5283 -11.1069 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03794977 $$$$ ZINC03794980 -OEChem-08230709463D 55 59 0 0 0 0 0 0 0999 V2000 -4.1028 0.5734 -3.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 0.8946 -3.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 1.6877 -3.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 2.1471 -5.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 2.9518 -5.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 3.3067 -5.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 2.8467 -4.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 2.0378 -3.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 1.5369 -2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 2.0319 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 1.5234 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 2.0497 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 1.5547 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 2.0633 -2.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 0.0248 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -0.5015 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -0.0065 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 0.0071 -2.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 4.1693 -6.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 4.4771 -6.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 4.7534 -8.1486 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 5.8162 -8.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 7.1309 -8.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 7.9619 -8.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 7.4877 -9.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 6.1682 -10.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 5.3409 -9.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 8.3768 -10.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 7.9633 -11.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 1.4909 -3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1689 0.0487 -4.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 -0.0645 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 1.8727 -5.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6607 3.3080 -6.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 3.1217 -4.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 1.6570 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 3.1219 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 1.8760 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 3.1396 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 1.6874 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 1.9297 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 3.1532 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 1.7106 -3.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6816 -0.3375 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -0.3278 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 -1.5914 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -0.3688 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 -0.3814 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 -0.3456 -3.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 -0.3679 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 7.4979 -7.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 8.9805 -8.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 5.7987 -11.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 4.3216 -10.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 9.6481 -10.0389 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03794980 $$$$ ZINC03799908 -OEChem-08230709463D 65 67 0 1 0 0 0 0 0999 V2000 3.2670 11.0123 -7.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 10.4471 -5.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 10.6661 -5.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 8.9491 -5.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 8.7300 -6.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 9.3371 -5.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 7.2299 -6.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 8.4212 -4.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 7.1846 -4.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 6.4499 -5.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 5.1917 -5.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 4.6576 -4.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 5.3886 -3.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 6.6604 -3.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 4.8198 -1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 5.4583 -0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 3.5933 -1.7416 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 3.0297 -0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9595 3.7509 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 2.7691 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2047 1.7368 -1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 0.4639 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 0.4993 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 1.7683 -0.2318 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0539 1.6578 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 0.5047 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.7462 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 -0.7643 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0984 -1.9823 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -3.0191 0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 1.8494 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 10.5037 -8.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 12.0796 -7.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2937 10.8563 -7.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 10.9557 -5.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 11.7334 -5.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 10.1576 -6.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 10.2635 -4.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 8.4405 -6.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 9.2102 -7.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 8.8568 -4.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8365 9.1810 -5.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 10.4058 -5.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 6.7974 -7.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1453 7.0739 -6.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 6.7497 -5.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 6.8629 -6.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 4.6249 -6.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 3.6742 -4.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 7.2327 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 3.0837 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.3795 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 3.6967 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 1.5518 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 2.1044 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -0.4889 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 1.4615 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5551 2.5878 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 0.3102 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 0.7912 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -1.6982 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 1.9038 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 2.7393 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 0.9629 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -2.0087 1.7797 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03799908 $$$$ ZINC03799920 -OEChem-08230709463D 62 65 0 1 0 0 0 0 0999 V2000 5.7987 -2.8966 -2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -3.6457 -1.2697 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6465 -3.9427 -1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -4.6352 -3.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 -5.7869 -3.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 -5.9408 -2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7499 -4.9504 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4271 -5.2471 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4825 -4.2819 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 -3.5256 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 -2.7440 -0.0598 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8061 -2.0165 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 -2.0321 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 -0.7443 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 -0.1736 -0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -0.0259 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 -0.6784 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -0.0025 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 1.3196 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0904 1.9721 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 1.3074 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 3.4120 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 4.3248 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 4.1475 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 5.0604 2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3803 6.5171 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 6.6944 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 5.7816 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 -6.7719 -4.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 -7.7216 -4.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 -2.6682 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8518 -3.5189 -3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2757 -1.9693 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -3.0100 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1107 -4.5957 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 -3.9129 -3.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 -5.0017 -3.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3439 -6.7837 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9457 -6.1920 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 -3.5778 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 -4.8292 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 -2.8363 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3259 -4.2355 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -2.4875 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 -1.7100 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 -0.5062 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 1.8431 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 1.8180 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 3.6023 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 3.6127 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 4.0637 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 4.4087 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 3.1097 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 4.7992 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 4.9341 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 7.1674 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 6.7783 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 6.4333 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 7.7322 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 5.9079 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 6.0427 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -6.6558 -5.1188 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03799920 $$$$ ZINC03800726 -OEChem-08230709463D 53 54 0 0 0 0 0 0 0999 V2000 -2.4688 0.2036 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -0.7750 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -1.6489 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 -1.6623 1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3767 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 2.0871 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 1.4073 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 0.0266 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -0.6817 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 -2.0416 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -0.7111 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 0.2971 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 -1.5968 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 -1.5825 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 3.8489 0.0111 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 4.3101 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 5.8120 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 6.5038 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 7.8790 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 8.5717 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 7.8668 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 6.4922 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 10.0439 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 10.6439 1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 0.8357 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 -0.3540 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 0.8262 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 -2.3460 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3106 -2.2065 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -1.0167 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2923 -1.0397 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -2.2199 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 -2.3594 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9041 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 1.9586 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 -2.4302 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 0.9180 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 -0.2364 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 0.9281 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 -2.3150 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 -2.1303 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -0.9759 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 -0.9515 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 -2.1160 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -2.3008 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 3.9011 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 3.9101 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 5.9664 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 8.4182 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 8.3966 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 5.9457 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 10.7210 -1.1422 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03800726 $$$$ ZINC03803823 -OEChem-08230709463D 58 60 0 0 0 0 0 0 0999 V2000 -0.8692 7.3717 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 7.2690 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 8.3130 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 7.5213 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 5.8911 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 4.9585 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 3.6891 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 3.3600 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 4.2915 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 5.5600 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 6.4788 0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2808 3.9325 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 2.4865 1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 4.0780 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0062 4.8686 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 2.7413 1.8922 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 2.8213 2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 3.7553 3.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 3.5264 4.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 2.3699 4.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 1.4396 3.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 1.6501 2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 0.9330 1.8628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 1.1067 -2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 0.4249 -2.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 7.1920 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 8.3684 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 6.6280 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 8.2398 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 9.3097 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 8.1333 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 6.7775 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 8.5179 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 7.4481 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 5.2166 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 2.3742 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 7.0244 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 1.8196 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4949 2.2269 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 2.3829 2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 5.1082 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 3.8184 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 3.4112 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 4.7650 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 4.6090 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 5.8988 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 4.6574 4.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 4.2523 5.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 2.2038 5.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 0.5428 3.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 1.4312 -3.6843 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03803823 $$$$ ZINC03806697 -OEChem-08230709463D 64 66 0 0 0 0 0 0 0999 V2000 1.4910 4.1213 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 3.4712 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 4.3537 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 3.3177 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 4.4411 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 4.3231 2.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 3.0654 3.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 1.9303 2.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 2.0737 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 0.7785 3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 1.2597 4.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 2.6295 4.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7631 3.4946 5.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 4.0481 5.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 4.8380 3.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6179 5.3245 3.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6147 5.0532 4.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4451 4.3096 5.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2044 3.7844 5.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 0.4244 5.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5222 0.0998 5.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3135 1.4007 4.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 -0.6793 3.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1287 -0.7339 6.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 -1.0373 7.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 -0.9121 2.6296 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -1.4974 3.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -1.3389 4.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 -2.9723 2.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 -0.6746 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 5.1021 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 3.4925 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 4.2323 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 2.4904 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2854 4.4648 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 3.8906 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 5.3346 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 5.4174 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 5.2032 3.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 1.2041 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 2.9162 6.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 4.3162 5.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 5.0674 3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7951 5.9377 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2855 4.1088 6.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0717 3.1767 6.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 -0.5024 5.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 0.9782 6.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8008 2.0596 4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3122 1.1775 4.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3914 1.8919 5.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 -1.6061 3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6047 -0.9105 3.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1303 -0.0763 2.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.9251 5.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.6906 5.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 -0.2882 5.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 -3.0853 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 -3.3240 3.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -3.5585 3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 0.3761 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -1.0263 3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 -0.7875 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4050 -1.1394 6.0352 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 64 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03806697 $$$$ ZINC03808222 -OEChem-08230709463D 55 59 0 1 0 0 0 0 0999 V2000 -5.9090 4.7851 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3202 3.3781 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 3.1630 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 2.6813 -1.2649 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7595 2.6224 -2.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 2.1999 -3.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9588 2.2833 -4.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 2.7767 -4.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 3.1696 -2.9573 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 3.1162 -2.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 3.4446 -0.7109 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 4.0008 0.1004 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8110 4.1767 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 5.3122 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 5.2612 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 3.7888 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 3.0635 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 1.6851 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 1.0284 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 1.7540 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 3.1389 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 1.0560 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 1.3892 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 0.7364 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 -0.2520 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 -0.5962 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 0.0485 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 -0.3201 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 0.3214 -1.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 2.8658 -5.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 1.6680 -4.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1383 5.5220 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7341 4.8950 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2742 4.9407 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0910 2.6412 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4952 3.2682 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 1.9659 -5.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 5.3183 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 6.1774 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 5.7768 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 5.7082 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 1.1226 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0233 -0.0453 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 3.7056 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2881 2.1586 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 0.9976 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 -0.7563 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -1.3679 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 3.8380 -5.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 2.7457 -4.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7124 2.0782 -5.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9681 2.4903 -4.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2194 0.9392 -4.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8226 1.1897 -3.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 -1.3683 -2.7469 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03808222 $$$$ ZINC03808465 -OEChem-08230709463D 55 58 0 1 0 0 0 0 0999 V2000 -5.9794 3.7994 -6.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8998 3.6177 -5.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3866 2.2395 -4.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6202 1.9344 -4.4879 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7058 0.6109 -4.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7582 -0.2372 -3.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4740 -1.5708 -3.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1712 -2.0243 -3.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1938 -1.2094 -4.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4112 0.0757 -4.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5998 1.1323 -4.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 1.0732 -4.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 1.3341 -3.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 0.2813 -2.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 0.5207 -1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 1.8128 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 2.8661 -2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 2.6263 -3.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 2.0738 0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0792 3.5784 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 3.7914 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 3.0376 2.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 2.0801 2.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 1.5970 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 0.4447 0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8672 -3.4801 -3.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1635 0.2890 -3.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 3.0514 -7.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0125 3.6800 -6.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 4.7962 -6.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5241 4.3656 -4.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 3.7370 -4.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2617 -2.2554 -3.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8801 1.8285 -5.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 0.0853 -5.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3586 -0.7282 -3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 -0.3018 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 3.8761 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 3.4489 -3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 3.9640 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 4.0948 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 4.8544 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 3.4341 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 3.3108 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 1.5986 3.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 1.9883 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 0.5076 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9682 -4.0337 -4.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8483 -3.5808 -3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5654 -3.8786 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6769 0.2131 -4.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6987 -0.2981 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1312 1.3325 -3.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 1.6790 -0.8724 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03808465 $$$$ ZINC03808474 -OEChem-08230709463D 55 58 0 0 0 0 0 0 0999 V2000 0.4557 8.2041 4.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 7.0274 3.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 6.8325 2.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 5.6246 1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 5.6394 1.1637 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 4.3837 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 3.8292 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 2.4712 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 1.7070 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 2.2485 0.9831 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 3.5437 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 4.3600 2.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 3.9425 2.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 3.9190 1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 2.7838 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 2.7637 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9423 3.8758 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 5.0092 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 5.0307 1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1396 3.8526 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 3.2577 -2.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9855 2.4529 -2.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 2.2259 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1986 2.8414 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 5.2302 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8809 5.4302 -0.5676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 0.2263 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 4.6889 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 7.9983 4.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 9.1095 4.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 8.3429 5.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 6.1220 4.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 7.2332 3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 7.7155 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 6.6844 2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 2.0081 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 4.6454 3.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 2.9458 3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 1.9137 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 1.8781 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 5.8779 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 5.9161 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 2.6114 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5876 4.0548 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1832 2.1108 -3.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6882 1.6706 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9827 3.3553 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 2.0775 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 0.0415 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -0.2883 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 -0.1453 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 5.0688 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4155 4.0944 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 5.5254 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9865 6.2352 -1.3717 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03808474 $$$$ ZINC03824486 -OEChem-08230709463D 57 60 0 0 0 0 0 0 0999 V2000 -0.8376 3.3362 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 1.8473 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 0.9956 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 1.4950 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 2.6669 -1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 1.3375 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 2.1892 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 1.6782 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6368 2.5256 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4277 4.0145 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9555 1.9927 1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6860 1.2321 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9195 0.7310 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4453 0.9876 2.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7271 1.7462 3.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4900 2.2480 2.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3039 2.0204 4.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3213 2.8709 5.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9069 3.1493 6.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2310 3.9016 6.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2136 3.0510 5.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6280 2.7727 4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4577 1.7265 6.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1336 0.9742 6.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1511 1.8248 7.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5480 0.6959 5.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6650 0.4956 2.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 3.6493 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 3.8497 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 3.5866 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 -0.0624 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 0.2704 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 3.2562 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 0.6112 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6395 4.3421 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0978 4.5239 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 4.2545 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2803 1.0357 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4819 0.1413 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9330 2.8375 3.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3780 2.3350 5.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1474 3.8146 4.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2069 3.7553 7.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0571 4.8452 6.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6482 4.0999 7.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1569 3.5869 5.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4541 3.7163 3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3280 2.1667 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8749 1.9248 7.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1577 1.1205 5.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3076 0.0306 7.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2078 1.2889 7.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5683 2.0231 8.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2480 0.0899 4.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6047 0.1599 5.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3999 1.0876 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 0.6732 -0.8384 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 57 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC03824486 $$$$ ZINC03824493 -OEChem-08230709463D 56 60 0 0 0 0 0 0 0999 V2000 -4.6643 -1.6517 -10.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 -0.1754 -10.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3951 0.2551 -12.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7338 -0.6739 -13.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5999 -1.8668 -12.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3791 0.7593 -9.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 0.3367 -8.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1499 1.3160 -7.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 2.6948 -8.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 3.6163 -7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 3.2023 -6.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 4.1410 -5.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 3.7062 -4.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 2.3397 -3.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 1.4090 -4.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 1.8180 -5.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 0.8775 -6.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 1.8935 -2.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 2.4194 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 1.9663 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 2.5163 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 1.9904 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 2.4434 -2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 0.4617 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -0.0882 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 0.4376 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 0.3648 -2.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 4.6144 -3.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 -1.8051 -9.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6327 -2.1433 -10.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -2.0745 -11.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 1.3071 -12.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5734 1.8121 -10.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -0.7204 -8.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 3.0208 -8.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 4.6691 -7.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6953 5.1982 -5.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 0.3575 -4.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 -0.1793 -6.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 2.0276 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 3.5085 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 2.3410 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 3.6054 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 2.1935 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 2.3822 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 3.5326 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 2.0688 -3.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 0.1390 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 0.0871 -2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 -1.1773 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 0.1149 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 0.0458 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -0.0098 -3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -0.0270 -2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 4.8861 -3.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2057 -0.2380 -14.2215 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 56 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03824493 $$$$ ZINC03824495 -OEChem-08230709463D 59 63 0 0 0 0 0 0 0999 V2000 1.2081 7.1505 -10.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 6.7934 -10.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 7.3341 -11.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 8.3192 -12.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 8.6161 -12.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 5.8980 -9.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2662 5.4469 -8.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 4.6030 -7.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3364 4.2654 -8.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 3.4885 -7.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 3.0068 -6.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 2.2016 -5.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 1.7458 -3.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 2.0767 -3.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 2.8592 -4.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 3.3382 -5.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 4.1430 -6.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 1.5638 -2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 2.0759 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 1.5552 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 2.0523 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 1.5401 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 2.0609 -2.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 0.0102 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 -0.4869 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 0.0253 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 0.0339 -2.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 0.9659 -3.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 0.6627 -3.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 6.5552 -9.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 6.9454 -11.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 8.2093 -10.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 7.0112 -12.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 5.5720 -10.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 5.7077 -8.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 4.6302 -8.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 3.2384 -7.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1183 1.9405 -5.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 3.1101 -4.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 4.4035 -6.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 1.7218 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 3.1659 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 1.9200 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 3.1422 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 1.6813 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 1.8942 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 3.1508 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 1.6960 -3.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -0.3608 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 -0.3547 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -1.5768 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -0.3457 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 -0.3288 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 -0.3310 -3.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 -0.3202 -2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 0.0345 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 1.5883 -3.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 0.1342 -4.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 8.9305 -13.5924 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 4 5 2 0 0 0 0 4 59 1 0 0 0 0 6 7 2 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03824495 $$$$ ZINC03852888 -OEChem-08230709463D 54 56 0 0 0 0 0 0 0999 V2000 3.6826 0.5049 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 0.3068 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 1.5682 0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 1.5660 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 0.5369 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 2.8025 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 3.7150 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 4.8304 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 4.6697 0.9959 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 3.1631 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 2.4813 2.5604 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 2.9888 3.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 4.0456 3.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 2.2615 4.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 2.7032 5.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 3.4134 5.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 3.4661 4.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 3.4410 -2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 3.1070 -2.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 2.8483 -3.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 2.9301 -4.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 3.2662 -4.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9956 3.5219 -3.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 2.6515 -6.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 1.2234 -6.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 0.9406 -7.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 1.9292 -7.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 3.3572 -7.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 3.6401 -6.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 0.8546 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2082 -0.4420 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 1.2434 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 -0.4316 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 -0.0428 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 5.6258 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 1.6380 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 1.3740 5.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 2.5381 6.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 3.0472 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 2.5854 -3.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 3.3289 -5.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 3.7845 -3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 2.7632 -6.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 1.1118 -5.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 0.5192 -5.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 1.0523 -8.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -0.0768 -7.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 1.7277 -8.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 1.8175 -7.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 3.4689 -8.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 4.0615 -7.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2302 4.6575 -6.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 3.5284 -5.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 4.0039 6.7457 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 3 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03852888 $$$$ ZINC03856658 -OEChem-08230709463D 53 55 0 1 0 0 0 0 0999 V2000 1.7495 -1.4490 -2.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -1.9589 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 -3.3278 -2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -2.0856 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 -0.6960 -0.0228 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0178 -0.2023 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -0.8293 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 -0.3121 2.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 0.1003 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 1.4835 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 2.3692 -0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 3.6756 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 4.1035 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 2.5407 -0.1108 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 4.6557 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 6.0224 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 6.9298 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 6.4855 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0837 5.1304 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 4.2138 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 7.4814 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8689 8.3272 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 9.3383 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8999 10.2487 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9702 9.4029 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 8.3918 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 -2.1512 -2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -1.3588 -3.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -0.4739 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -1.2567 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 -4.0316 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 -3.6881 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -3.2388 -3.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 -2.7052 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 -2.5461 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -0.3408 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 5.1090 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 6.3706 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 7.9889 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 4.7892 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2682 3.1561 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8908 6.9508 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9174 8.8578 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 7.6786 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9687 8.8077 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9671 9.9408 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7179 10.9690 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 10.7793 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 8.8723 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8867 10.0515 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 7.7893 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8704 8.9224 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 -1.5225 1.6280 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 53 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856658 $$$$ ZINC03856725 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 -4.2367 2.2860 10.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8737 2.0898 9.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 0.8835 9.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6669 3.3423 9.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1874 3.2032 7.6182 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7798 2.2921 7.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0462 4.3940 7.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7433 5.1136 6.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 3.1371 6.6911 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 2.5134 5.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 2.3500 4.4985 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6314 1.7182 3.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8992 1.2366 3.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6402 1.7176 4.7631 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 1.5443 2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9236 0.7887 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 0.6263 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 1.2198 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 1.9756 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 2.1428 2.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 2.8862 3.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 3.4675 3.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 -0.1952 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 -0.2114 -1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 0.4184 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 -1.6266 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 2.5450 11.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 1.3632 11.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 3.0897 10.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 1.9171 8.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2678 0.7437 8.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 -0.0088 9.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5951 1.0562 10.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0195 4.2166 9.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5084 3.4594 9.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2030 3.5299 6.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3340 0.7093 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8953 0.3277 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 1.0924 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 2.4364 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 4.0333 4.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 2.6783 3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 4.1343 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 0.8083 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.8056 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 -0.6485 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 -0.1758 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3658 0.4299 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 1.4381 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 -2.0637 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4997 -1.6151 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 -2.2208 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1475 4.6553 7.9995 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 53 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856725 $$$$ ZINC03856726 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 3.5794 -3.3669 2.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -2.5499 2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -2.9678 2.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -2.8034 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 -2.2543 0.0224 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4462 -2.6988 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -2.5961 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -1.7145 -2.2615 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 -0.7990 0.1878 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 -0.1351 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 1.1555 0.4097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 1.6238 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 0.7523 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 -0.7985 0.1866 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3064 3.0766 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 3.5760 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2181 4.9290 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 5.7919 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 5.3067 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 3.9505 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 3.4717 0.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6867 4.4233 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 5.4682 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 4.8232 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 6.9849 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 5.1440 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 -4.4272 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 -3.1864 3.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -3.0692 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 -1.4897 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1618 -4.0445 2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -2.4501 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1190 -2.7066 3.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 -3.8751 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 -2.3034 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 -0.3002 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 0.9465 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 2.9053 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 6.8494 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 5.9851 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 5.1575 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 4.9282 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 3.9102 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0329 5.0542 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4842 5.2132 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 3.7427 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 7.4444 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 7.3749 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 7.2159 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 4.0635 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 5.5340 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6328 5.6035 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 -3.8799 -1.8326 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 53 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856726 $$$$ ZINC03856727 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 -3.1780 2.9953 9.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 2.4953 9.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 3.6623 8.6171 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5823 4.1292 9.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 4.6924 7.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3473 3.1439 7.7635 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9207 2.4135 8.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2413 4.2943 7.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1007 4.8366 6.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8174 2.5108 6.5532 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5588 1.5417 5.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2624 0.8603 4.8055 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1041 -0.0434 4.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2961 -0.2638 4.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1698 0.8833 6.3035 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7538 -0.7985 3.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6287 -1.7582 2.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2959 -2.4617 1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1004 -2.2104 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2276 -1.2566 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5468 -0.5466 2.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 0.3912 2.9042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 0.5941 2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2408 -3.5029 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6428 -4.1257 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5810 -2.8478 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4578 -4.5923 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 2.1639 10.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 3.7635 9.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 3.4147 10.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 1.7271 9.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 2.0759 8.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 4.2255 6.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 5.5238 7.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 5.0617 8.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 2.7702 6.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0944 -0.9446 4.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5645 -1.9540 3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8481 -2.7616 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2961 -1.0646 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 0.9059 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 1.3673 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9076 -0.3360 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4882 -3.3496 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3263 -4.8788 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6880 -4.5924 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2645 -3.6008 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0070 -2.4040 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4264 -2.0717 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5030 -5.0590 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8838 -4.1486 2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1412 -5.3453 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1938 4.7166 8.2247 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856727 $$$$ ZINC03856728 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 -6.1355 3.5307 11.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7703 3.4609 10.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6707 3.3432 9.0499 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0347 2.4885 9.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8276 4.6200 9.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3067 3.1483 7.6721 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9770 2.2892 7.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0871 4.3826 7.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7957 5.0047 6.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2562 2.9164 6.6777 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5448 2.2216 5.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7487 1.9121 4.5073 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 1.2306 3.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5124 0.8507 3.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0929 1.5061 4.9798 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2918 0.8926 2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7395 0.0878 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8878 -0.2282 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 0.2597 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 1.0629 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 1.3840 2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 2.1735 3.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 2.6383 3.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -1.1026 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 -1.2929 -1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5686 -0.4381 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7928 -2.4647 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9189 3.6146 12.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 2.6264 11.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4814 4.4007 11.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3518 4.3652 9.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4244 2.5909 10.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4636 5.4746 8.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3745 4.7588 10.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0443 4.5361 8.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 3.2493 6.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0504 0.3042 2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7507 -0.2914 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 0.0122 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 1.4407 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 1.7848 3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 3.2283 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 3.2562 4.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 -0.3225 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5948 -1.9253 -2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -1.7663 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9186 -1.0706 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3714 -0.3026 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2685 0.5323 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 -2.9382 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 -2.3292 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1428 -3.0972 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1059 4.7908 8.0726 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856728 $$$$ ZINC03856729 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 -6.7806 5.9382 10.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0590 4.6288 9.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9623 4.3877 8.4986 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8895 5.2529 7.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 4.1739 9.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3056 3.1458 7.6735 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2588 3.2981 7.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4063 1.9495 8.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6758 1.0014 8.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2555 2.9149 6.6785 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 2.2200 5.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 1.9112 4.5078 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2006 1.2297 3.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5118 0.8491 3.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0920 1.5037 4.9813 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2918 0.8925 2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7398 0.0886 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 -0.2258 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 0.2629 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 1.0653 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 1.3848 2.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 2.1735 3.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 2.6391 3.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 -1.0993 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 -1.2878 -1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5707 -0.4348 -1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7928 -2.4622 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8141 5.8743 10.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 6.7631 9.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5619 6.1100 11.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0255 4.6927 9.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0723 3.8040 10.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 3.3086 9.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 4.0021 8.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 5.0586 9.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 3.2485 6.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0499 0.3024 2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7510 -0.2908 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 0.0166 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 1.4438 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 1.7861 3.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 3.2302 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 3.2563 4.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 -0.3169 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 -1.9197 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 -1.7613 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9210 -1.0666 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3731 -0.3005 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 0.5362 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9395 -2.9357 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5952 -2.3279 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1431 -3.0941 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3075 1.9374 9.5792 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856729 $$$$ ZINC03856730 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 -5.2622 6.8887 8.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7322 5.6388 7.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5678 4.4139 8.3911 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0816 4.5874 9.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 4.1713 8.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1696 3.1880 7.7011 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2251 3.3677 7.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0294 1.9864 8.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1310 1.1988 8.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4635 2.9409 6.4416 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 2.2635 5.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6407 1.9448 4.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3986 1.2847 3.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6725 0.9374 3.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7528 1.5908 5.3547 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8674 0.9354 2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6255 0.1573 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1244 -0.1694 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8758 0.2826 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 1.0598 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6060 1.3905 1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 2.1541 2.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 2.5824 1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9428 -1.0161 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1685 -1.2251 -2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2665 -0.3103 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2242 -2.3727 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 7.7614 7.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8597 7.0191 9.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 6.7762 8.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 5.5084 6.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7816 5.7513 7.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 3.2987 9.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 3.9978 7.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 5.0447 9.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5516 3.2515 6.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4238 0.4114 3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6025 -0.1932 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 0.0272 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 1.4100 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 1.7108 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 3.1805 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 3.1825 2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9680 -0.2586 -2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 -1.8375 -3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 -1.7279 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8584 -0.9228 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8181 -0.1615 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0660 0.6561 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2812 -2.8756 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7758 -2.2239 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8161 -2.9852 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9025 1.7912 9.6004 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856730 $$$$ ZINC03856731 -OEChem-08230709463D 56 57 0 1 0 0 0 0 0999 V2000 -1.1984 1.4460 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.8245 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 1.2396 0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 0.7728 1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -0.0710 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -0.5415 2.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -0.1821 3.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 0.6538 3.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 1.1378 2.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 2.0358 2.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 2.3002 4.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7201 3.4004 3.7161 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 3.3900 1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 2.5882 1.8334 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1781 4.0485 0.9565 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 4.8989 1.3139 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1162 5.3930 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5266 5.9533 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3053 6.8727 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 7.8380 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1994 7.6692 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5563 4.0518 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4956 2.8601 1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 -0.7056 4.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 -1.5149 5.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 -1.6023 4.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 0.4690 5.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 1.1293 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 1.1188 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 2.5326 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 -0.2622 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 1.1516 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 -0.3583 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -1.1959 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 0.9325 4.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 1.9437 5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 3.9465 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6597 5.4601 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4137 6.5428 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4051 6.2725 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3969 8.3763 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 8.5492 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 7.2762 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 6.9815 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 8.3241 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0995 8.2694 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -2.3517 5.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 -1.8935 6.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -0.8760 6.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 -1.0257 3.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 -1.9809 5.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 -2.4391 3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 1.1079 6.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 0.0905 6.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 1.0456 5.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7283 4.6213 1.7616 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856731 $$$$ ZINC03856732 -OEChem-08230709463D 56 57 0 1 0 0 0 0 0999 V2000 -8.3684 5.6585 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4758 5.7952 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2129 4.9521 0.1215 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4932 3.9224 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 5.5176 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 4.9888 1.4043 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9665 4.5860 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 6.4125 1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 6.7211 1.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 4.1815 1.2248 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5354 3.6312 2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 2.8832 2.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 2.4364 3.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 2.7545 4.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 3.7464 4.0559 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 1.5970 3.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 1.2252 4.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 0.4434 4.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 0.0268 3.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 0.3862 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 1.1748 2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 1.5321 1.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 1.0640 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 1.5634 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 0.0418 6.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -0.7627 6.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -0.8155 5.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 1.2959 6.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2680 6.2592 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8269 6.0060 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6461 4.6130 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0173 5.4478 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1981 6.8408 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1093 6.5473 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 4.9169 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9830 5.4914 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 4.0322 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 2.4830 5.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 1.5486 5.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 -0.5850 3.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 0.0545 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 -0.0259 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 1.4410 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 1.1864 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 2.6533 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 1.2063 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 -1.6561 6.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 -1.0532 7.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 -0.1519 7.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 -0.2423 5.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 -1.1059 6.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -1.7089 5.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 1.9067 7.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 1.0054 7.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 1.8691 6.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 7.3377 1.9152 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 56 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856732 $$$$ ZINC03856754 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 0.4089 -0.4128 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0322 1.0163 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 1.8344 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 1.6557 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 0.9258 1.3299 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9493 -0.1375 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 1.4855 2.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 1.9883 2.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 1.1120 0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 0.1827 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6734 0.1716 -1.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5469 -0.8150 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6207 -1.8261 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3646 -1.3144 0.5893 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4347 -0.8136 -2.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4214 -1.7891 -2.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2455 -1.7848 -3.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0935 -0.8103 -4.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1123 0.1623 -4.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2881 0.1665 -3.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9508 1.2182 -5.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8081 2.1596 -5.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6310 0.5496 -7.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2493 2.0174 -5.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9070 -0.8089 -5.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8950 -1.8388 -6.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -0.3925 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 -0.9956 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 -0.8683 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 0.9960 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 1.3763 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 2.8512 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 1.8585 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 1.5821 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 2.7049 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7489 1.8859 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2617 -2.6951 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5404 -2.5473 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0103 -2.5400 -4.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5277 0.9262 -3.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8829 1.5902 -5.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6912 2.9233 -6.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0359 2.6359 -4.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4451 -0.1211 -7.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5141 1.3134 -7.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7059 -0.0197 -7.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4772 2.4937 -5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1325 2.7811 -6.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0634 1.3467 -6.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4745 -1.7222 -6.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4053 -2.8126 -6.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5587 -1.7672 -5.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 1.4255 3.7356 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 53 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856754 $$$$ ZINC03856755 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 1.5263 2.2910 -2.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 1.4969 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 1.8118 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 1.8850 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 1.4373 -0.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5040 1.8568 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 1.9208 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 1.1253 1.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 -0.0252 -0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 -0.6506 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 -1.9400 -0.7703 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 -2.3676 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 -1.4546 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 0.0745 -1.3315 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 -3.8203 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9504 -4.2608 -2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 -5.6121 -2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 -6.5335 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 -6.0983 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 -4.7479 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -7.1019 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -6.3656 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -7.9797 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 -7.9796 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 -7.8646 -1.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7119 -8.2428 -2.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 3.3575 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 2.0145 -3.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 2.0667 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 0.4305 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 1.2412 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 1.5413 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 2.8772 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 2.9666 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 1.3990 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 -0.5558 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 -1.6128 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6419 -3.5445 -2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0624 -5.9540 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -4.4098 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 -5.7403 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -7.0915 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 -5.7403 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7566 -8.5043 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 -8.7056 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -7.3544 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 -7.3543 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 -8.7055 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 -8.5042 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 -7.8433 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 -7.8437 -3.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 -9.3300 -2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 3.2351 1.4931 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 53 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856755 $$$$ ZINC03856756 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 -0.4491 0.1797 3.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 1.6686 2.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 2.0806 1.6881 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1092 1.4302 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 1.9557 2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 3.5306 1.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0694 3.6330 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 3.9085 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 4.5229 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 4.4139 2.4211 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 5.6441 2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 6.5756 3.4355 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 7.7088 3.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 7.9140 2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5626 6.3937 1.3814 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 8.7408 4.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 9.9700 4.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 10.9274 5.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 10.6684 6.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 9.4458 6.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 8.4859 5.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 9.1688 7.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 7.7611 7.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 9.2703 9.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 10.1936 7.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 11.6140 7.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 12.8494 7.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -0.0055 3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 -0.4022 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 -0.1138 3.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 2.2505 3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 1.8538 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 2.2493 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 0.9228 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 2.6061 3.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 4.1374 3.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 8.7612 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 10.1723 3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 11.8798 5.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 7.5364 5.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 7.0310 7.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 7.5607 8.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 7.6888 6.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 10.2731 9.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 9.0698 9.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 8.5401 8.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6193 10.1213 6.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 9.9932 8.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 11.1964 7.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 13.3178 6.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 13.5133 7.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 12.6596 7.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 3.5624 -1.1202 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856756 $$$$ ZINC03856757 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 -1.7003 3.9407 -2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 3.2909 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 3.6385 -1.2327 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6407 4.7213 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 3.0106 -2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 3.0943 0.0069 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7441 3.4725 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 1.5884 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 0.9442 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 3.5287 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 3.6279 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 3.9905 1.3854 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 4.0330 2.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 3.6846 3.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 3.2913 2.8531 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5168 4.4492 2.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0847 4.3874 4.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3949 4.7746 4.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1482 5.2257 3.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5858 5.2884 1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2773 4.8975 1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4071 5.7787 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5571 5.7493 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8711 7.2113 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6270 4.8731 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4390 5.6070 3.3906 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9542 5.5174 4.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 5.0226 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 3.5694 -3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 3.6930 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 2.2089 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 3.6622 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 3.3984 -3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 3.2583 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 1.9279 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 3.7470 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5736 3.6544 4.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4994 4.0363 4.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8355 4.7266 5.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8416 4.9424 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 6.3945 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1511 6.1039 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2265 4.7287 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4766 7.2322 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 7.5659 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0020 7.8565 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2964 3.8524 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2210 5.2276 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2325 4.8940 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9013 4.4836 5.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9918 5.8511 4.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3623 6.1493 5.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856757 $$$$ ZINC03856758 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 7.7949 9.3260 1.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7536 8.0390 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3383 7.4585 0.8719 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0243 7.3210 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 8.4207 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 6.1090 0.1512 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0096 5.4235 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7592 6.2991 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0132 6.0010 -2.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 5.5532 0.1804 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 4.1844 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 3.4953 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 2.1681 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 1.5116 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9947 2.8847 -0.0916 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 1.4107 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 0.0166 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 -0.6848 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3836 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 2.0911 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 2.1185 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 3.6266 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 1.7443 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 1.7307 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 -0.6982 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 -2.1241 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0963 10.0498 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5147 9.1056 2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8032 9.7395 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4523 7.3152 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0338 8.2594 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 9.3821 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 8.5582 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 8.0072 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 6.1435 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0479 0.4541 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -0.5135 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -1.7647 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 3.1709 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 3.9028 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 4.1581 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 3.8931 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 0.6700 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 2.2759 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 2.0206 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 1.9973 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 2.2623 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3074 0.6564 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 -2.5532 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 -2.4487 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 -2.4582 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9747 6.7997 -1.5509 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856758 $$$$ ZINC03856759 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 4.8251 8.3961 2.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 7.1581 2.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 7.3844 0.7793 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2083 8.3053 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 7.4956 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 6.2068 0.1749 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3812 6.1086 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6310 6.4496 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 5.9442 -2.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 4.9751 0.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2913 3.7501 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 2.5405 0.5347 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5631 1.4622 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9112 1.6116 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0340 3.3884 0.2254 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9741 0.1119 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8034 -1.0039 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 -2.2580 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 -2.4102 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 -1.3015 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 -0.0443 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -1.4720 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -0.1056 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 -2.3812 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -2.1024 2.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 -3.6475 1.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 -4.7444 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4680 9.2613 2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 8.5742 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6963 8.2349 3.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 6.2929 2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 6.9800 2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 6.5748 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 8.3346 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 7.6569 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 5.0171 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6890 0.8627 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8761 -0.8862 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8945 -3.1227 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 0.8180 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 0.3436 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 -0.2289 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 0.5421 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 -3.3547 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -2.5045 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 -1.9321 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -1.4547 3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -2.2258 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 -3.0759 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 -4.8011 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8965 -4.5974 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 -5.6714 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 7.2273 -1.7076 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856759 $$$$ ZINC03856760 -OEChem-08230709463D 56 57 0 1 0 0 0 0 0999 V2000 -4.8060 -9.7689 -2.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7118 -8.2428 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 -7.8646 -1.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 -6.5335 -1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 -5.6121 -2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9504 -4.2607 -2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 -3.8203 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 -4.7479 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 -6.0983 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -7.1019 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 -6.3656 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -7.9792 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -7.9800 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 -2.3675 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 -1.4546 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 0.0745 -1.3315 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 -0.6506 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 -1.9400 -0.7703 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 -0.0252 -0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 1.4373 -0.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5040 1.8568 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 1.8850 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 1.4969 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 2.2910 -2.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 1.8118 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 1.9208 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 1.1253 1.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 -10.0573 -3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 -10.1682 -3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8501 -10.1682 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5884 -7.8435 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6676 -7.8435 -3.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -5.9539 -2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 -3.5445 -2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 -4.4098 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 -5.7400 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -7.0915 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 -5.7406 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 -8.5038 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 -8.7052 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 -7.3537 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 -7.3550 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -8.7059 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -8.5046 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4362 -1.6128 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 -0.5558 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 2.9666 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 1.3990 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 0.4305 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 3.3575 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 2.0145 -3.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 2.0667 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 1.2412 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 1.5413 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 2.8772 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 3.2351 1.4931 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856760 $$$$ ZINC03856761 -OEChem-08230709463D 56 57 0 1 0 0 0 0 0999 V2000 -0.4491 0.1797 3.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 1.6686 2.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 2.0806 1.6881 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1092 1.4302 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 1.9557 2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 3.5306 1.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0694 3.6330 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 3.9085 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 4.5229 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 4.4139 2.4211 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 5.6441 2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 6.5756 3.4355 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 7.7094 3.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8058 7.9145 2.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5626 6.3937 1.3814 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 8.7420 4.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 9.9715 4.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 10.9296 5.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 10.6709 6.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 9.4479 6.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 8.4873 5.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 9.1713 7.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 7.7631 7.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 9.2744 9.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 10.1954 7.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 11.6174 7.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 12.8534 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 13.7862 8.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 -0.4022 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 -0.1138 3.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -0.0055 3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 2.2505 3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 1.8538 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 2.6061 3.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 2.2492 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 0.9227 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 4.1374 3.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 8.7619 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 10.1735 3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 11.8824 5.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 7.5375 5.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 7.0335 7.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 7.5630 8.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 7.6896 6.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 10.2776 9.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 9.0743 9.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 8.5448 8.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6238 10.1219 6.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 9.9953 8.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 11.1986 7.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 12.6649 7.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 13.3203 6.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 13.9748 8.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 13.3194 9.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 14.7291 8.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 3.5624 -1.1202 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 56 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856761 $$$$ ZINC03856762 -OEChem-08230709463D 56 57 0 1 0 0 0 0 0999 V2000 -3.9729 -11.4996 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 -10.8017 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1204 -9.3042 0.5923 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3109 -8.9019 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 -9.0879 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -8.5879 -0.0258 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0229 -8.8147 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 -9.0562 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -8.2635 -2.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 -7.1419 -0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -6.2657 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -4.9453 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 -4.2572 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -4.9310 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -6.6235 -0.0411 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -2.7741 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -2.0592 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.6802 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 -0.7128 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -2.0922 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 0.0253 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -0.9826 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 0.8963 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 0.9114 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3549 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 2.0209 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 3.5349 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7617 -12.5664 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -11.0795 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8997 -11.3502 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 -11.2218 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 -10.9511 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 -9.5982 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5629 -8.0211 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1611 -9.4903 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 -6.7979 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -4.5472 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -2.5846 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -0.1258 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 -2.6432 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 -1.6139 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6063 -0.4487 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 -1.6031 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 1.6143 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 1.4302 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 0.2650 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 0.2908 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5589 1.4452 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 1.6294 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 1.7309 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 1.7405 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 3.8154 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 4.0429 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 3.8249 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 -10.3541 -1.6995 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 56 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856762 $$$$ ZINC03856763 -OEChem-08230709463D 56 57 0 1 0 0 0 0 0999 V2000 -4.9303 -8.4768 -2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 -8.3840 -1.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 -8.6717 -0.4980 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8909 -9.6318 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 -7.5671 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 -8.7164 -0.0473 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4252 -9.4828 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 -9.0417 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 -8.1547 2.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -7.4130 -0.2861 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 -7.3237 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -6.2564 -0.6781 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 -6.3580 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 -7.5869 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -8.6218 -0.4430 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 -5.1484 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 -5.2606 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 -4.1347 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 -2.8890 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -2.7739 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -3.8970 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 -1.4205 -1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -1.5712 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 -0.5035 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -0.8126 -2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -1.7806 -1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6214 -1.9712 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2959 -0.6209 -2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5366 -7.7461 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9745 -8.2718 -3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3133 -9.4787 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 -7.3821 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 -9.1147 -2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 -6.6070 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 -7.5353 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1085 -7.7721 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 -6.6125 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -7.8587 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 -6.2288 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1376 -4.2215 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 -3.8068 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -2.0043 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4443 -0.5923 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -2.2245 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 -0.3961 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 0.4754 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 -0.9366 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 -1.4658 -3.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 0.1664 -2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7795 -0.7052 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0227 -2.4145 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8144 -2.6353 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8946 -0.1776 -3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 0.0433 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3706 -0.7662 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 -10.3168 1.8325 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 56 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856763 $$$$ ZINC03856764 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 -4.4415 -9.6390 2.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 -8.9229 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 -9.3041 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -8.5879 -0.0240 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0233 -8.8145 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 -9.0567 -1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 -8.2642 -2.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 -7.1419 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -6.2657 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -4.9453 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 -4.2572 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -4.9311 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -6.6235 -0.0388 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -2.7741 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2366 -2.0592 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.6802 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 -0.7128 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -2.0922 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 0.0253 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -0.9826 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 0.8967 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 0.9110 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3549 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 2.0209 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 3.5349 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3495 -9.3427 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3066 -10.7171 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 -9.3675 3.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -9.2192 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 -7.8448 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0289 -9.0077 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 -10.3822 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 -6.7979 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -4.5472 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -2.5846 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -0.1258 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 -2.6432 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5823 -1.6136 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6063 -0.4487 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 -1.6034 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 1.6147 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 1.4306 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 0.2657 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 0.2901 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 1.4448 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 1.6290 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 1.7309 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 1.7405 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 3.8249 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 3.8153 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 4.0429 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 -10.3546 -1.6967 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 53 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856764 $$$$ ZINC03856765 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 -4.4943 -9.6108 -2.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -8.9010 -2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1329 -9.2977 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -8.5879 -0.0258 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0349 -8.8083 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 -9.0715 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 -8.2886 2.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 -7.1419 -0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -6.2657 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -4.9453 -0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 -4.2572 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -4.9310 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -6.6235 -0.0411 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -2.7741 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -2.0592 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.6802 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 -0.7128 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -2.0922 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 0.0253 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -0.9826 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 0.8963 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 0.9114 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3549 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 2.0209 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 3.5349 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5987 -9.3282 -3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3579 -10.6897 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 -9.3200 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 -7.8221 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -9.1917 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -10.3766 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 -9.0069 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 -6.7979 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -4.5472 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -2.5846 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -0.1258 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 -2.6432 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 -1.6139 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6063 -0.4487 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 -1.6031 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 1.6143 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 1.4302 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 0.2650 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 0.2908 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5589 1.4452 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 1.6294 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 1.7309 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 1.7405 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 4.0429 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 3.8249 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 3.8154 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 -10.3720 1.6198 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 53 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856765 $$$$ ZINC03856778 -OEChem-08230709463D 54 56 0 1 0 0 0 0 0999 V2000 -4.9664 8.1995 -9.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 7.4229 -9.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 8.2689 -8.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 7.7287 -7.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 7.0914 -8.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 6.5419 -7.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 6.6270 -6.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 7.2629 -5.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 7.8151 -6.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 8.5078 -5.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 7.3516 -4.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 6.0366 -5.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 5.2922 -6.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 4.8602 -4.6971 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 5.7079 -3.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 6.2224 -4.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 5.7966 -2.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 5.1335 -1.4738 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7045 4.1998 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 4.8373 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 3.8405 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 2.4861 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 1.5717 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 2.0116 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 3.3661 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 4.2805 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 6.0341 -1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 7.1186 -2.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 6.9995 -10.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3244 9.0665 -9.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 8.5309 -10.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8089 7.5542 -10.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6071 6.5558 -9.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 7.0914 -8.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 6.0460 -8.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 7.7840 -5.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 8.9483 -4.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 9.2921 -6.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 8.2007 -3.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 7.4842 -3.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 6.4343 -3.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 5.0355 -7.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 6.2978 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 5.7593 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 4.4253 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 2.1423 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 0.5136 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 1.2970 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 3.7099 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 5.3386 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 6.0867 -10.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 7.8633 -10.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 6.9821 -10.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 5.6315 -1.0155 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03856778 $$$$ ZINC03856779 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 1.2579 0.5772 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 2.1010 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 2.4801 1.7175 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7513 1.9887 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 2.0321 3.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 3.9970 1.7321 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4187 4.3162 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 4.6764 1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 5.3905 2.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 4.3600 2.8249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6318 5.5308 2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 6.0273 3.6197 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1178 7.1810 3.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8632 7.8553 2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 6.7650 1.4616 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 7.7256 4.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 8.9941 4.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5258 9.4974 5.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8825 8.7423 6.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3388 7.4791 6.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4459 6.9678 5.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 5.5936 5.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7289 6.6628 7.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7663 9.2409 7.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1504 8.9668 6.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9853 9.6039 8.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1189 10.8683 4.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 0.1805 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 0.1585 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 0.3072 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 2.5198 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 2.4977 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 2.3021 3.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 0.9514 3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 2.5235 3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 3.7806 3.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 8.7900 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 9.5819 3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 5.6804 6.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5246 5.0051 6.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 5.1014 4.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5997 6.0530 7.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 6.0154 7.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9697 7.3296 8.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4502 9.3819 5.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3115 7.8888 6.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6855 9.1888 8.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8241 10.6820 8.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0410 9.3949 7.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0387 10.7855 4.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3391 11.3137 5.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4078 11.4974 4.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 4.4882 1.0505 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856779 $$$$ ZINC03856797 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 8.1296 -2.4116 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6142 -2.2035 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -2.9816 -0.0601 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2628 -4.0289 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4251 -2.3955 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -2.8772 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 -1.6404 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 -1.5451 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 -2.7001 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -3.9332 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 -4.0251 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 -5.2418 -0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -6.3815 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -0.2172 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 -0.1228 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 1.6513 -0.0920 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 2.0848 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 0.8949 -0.1245 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 3.3379 -0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 4.5396 0.0132 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8266 4.3353 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 5.6814 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8323 5.3152 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 6.3889 2.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 5.2269 2.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3325 4.9338 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 4.2781 -2.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3533 -3.4728 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5911 -1.8573 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5241 -2.0528 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2198 -2.5623 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 -1.1423 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1288 -1.3481 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9636 -2.9497 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 -2.4709 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 -0.7471 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -2.6293 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 -4.8284 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 -6.4324 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -6.2953 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 -7.2862 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -0.9045 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 3.4194 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 5.8460 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 6.5910 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 4.3524 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 7.3600 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 6.1539 3.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 6.4178 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 4.4620 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 4.9660 3.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 6.1897 2.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 6.0133 -1.5903 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856797 $$$$ ZINC03856798 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 -5.4413 -3.0651 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 -2.3247 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3497 -2.7377 0.2227 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2474 -3.8226 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 -2.2712 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 -2.1041 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 -0.7303 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 -0.1451 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -0.9508 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 -2.3233 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 -2.9032 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 -4.2564 0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -5.0184 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 1.3317 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 1.9111 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 3.6427 0.1184 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 3.4221 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 2.1059 0.1295 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 4.3788 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 5.8019 0.0486 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1841 5.9429 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 6.5932 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 6.1544 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6454 6.8374 -2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1723 6.5507 -2.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 6.2915 1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 5.5298 2.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0372 -2.8121 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9785 -2.7709 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2610 -4.1399 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 -1.2498 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5079 -2.5777 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 -1.1863 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1165 -2.7295 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 -2.5654 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 -0.1090 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -0.5004 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 -2.9479 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 -4.7967 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -4.7586 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 -6.0812 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 1.4501 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 4.1064 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 6.4051 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 7.6577 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5408 5.0728 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 7.9188 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 6.5636 -3.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 6.5166 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 6.0640 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 6.2380 -3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 7.6323 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 7.5737 1.6752 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856798 $$$$ ZINC03856799 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 -2.5440 -2.9706 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 -2.5074 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 -2.8717 0.0092 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2500 -3.9401 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2618 -2.5217 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 -2.0981 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 -0.7188 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -0.6861 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -2.0651 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7741 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -4.1331 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -4.7644 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 -6.2838 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4791 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 2.1850 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 3.8611 0.0170 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 3.4558 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 2.1359 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 4.3024 0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 5.7543 0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2356 6.0052 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 6.4374 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 6.1880 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 7.9423 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 6.2282 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 5.4345 2.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -2.4798 -2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -4.0509 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 -2.7110 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 -2.9981 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 -1.4271 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 -1.4532 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1972 -3.0812 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6779 -2.7812 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -0.1933 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -0.1351 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 -2.5941 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -4.4589 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 -4.4691 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -6.5791 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -6.7654 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 -6.5893 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 1.8288 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 3.9339 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 6.0296 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4320 6.6746 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7338 5.1159 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 6.5958 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 8.1200 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 8.4289 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8934 8.3501 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 7.5319 1.7174 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856799 $$$$ ZINC03856816 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 -0.4491 0.1797 3.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 1.6686 2.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 2.0806 1.6881 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1092 1.4302 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 1.9557 2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 3.5306 1.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0694 3.6330 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 3.9085 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 4.5229 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 4.4139 2.4211 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 5.6441 2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 6.5756 3.4355 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 7.7094 3.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8058 7.9145 2.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5626 6.3937 1.3814 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 8.7420 4.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 9.9715 4.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 10.9296 5.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 10.6709 6.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 9.4479 6.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 8.4873 5.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 9.1713 7.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 8.8809 7.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 7.9599 8.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 11.6174 7.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 12.8534 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 13.7862 8.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 -0.1138 3.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -0.0055 3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 -0.4022 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 2.2505 3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 1.8538 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 2.2492 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 0.9227 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 2.6061 3.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 4.1374 3.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 8.7621 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 10.1735 3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 11.8821 5.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 7.5375 5.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 10.0411 8.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 8.0111 6.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 8.6808 8.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 9.7439 6.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 7.7598 9.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 7.0901 7.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2567 8.1668 8.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 12.6649 7.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 13.3203 6.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 14.7291 8.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 13.9748 8.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 13.3194 9.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 3.5624 -1.1202 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856816 $$$$ ZINC03856817 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 -1.7003 3.9407 -2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 3.2909 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 3.6385 -1.2327 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6407 4.7213 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 3.0106 -2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 3.0943 0.0069 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7441 3.4725 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 1.5884 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 0.9442 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 3.5287 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 3.6279 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 3.9905 1.3854 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 4.0325 2.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 3.6842 3.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 3.2913 2.8531 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 4.4475 2.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 4.3846 4.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3960 4.7707 4.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1494 5.2217 3.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5868 5.2855 1.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2780 4.8957 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 5.7756 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4990 4.6752 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7451 7.0139 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4408 5.6011 3.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9565 5.5096 4.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4136 5.9759 4.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 5.0226 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 3.5694 -3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 3.6930 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 2.2089 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 3.6622 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 3.2583 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 1.9279 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 3.3984 -3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 3.7470 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 3.6541 4.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 4.0336 4.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8366 4.7226 5.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 4.9414 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4101 6.0320 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0931 5.0297 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9714 3.7931 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4971 4.4189 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 7.7978 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3392 7.3684 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7432 6.7575 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3659 6.1417 5.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9024 4.4755 5.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4677 7.0100 4.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8070 5.9061 5.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0043 5.3439 4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856817 $$$$ ZINC03856818 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 1.5502 -7.1393 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 -6.8121 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 -7.1241 1.3778 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1095 -8.1560 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 -6.1817 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 -6.9298 2.8824 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4013 -7.5790 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -7.2778 3.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 -6.4030 3.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 -5.5330 3.1526 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 -5.2058 4.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 -4.0213 4.7155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 -3.8917 5.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -5.0034 6.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -6.2747 5.5873 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 -2.5532 6.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 -2.4338 7.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 -1.1878 7.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0389 -0.0532 7.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -0.1686 6.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 -1.4117 5.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 1.0657 5.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 0.9754 3.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 1.1719 5.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 1.1734 7.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 1.2195 8.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 2.6733 9.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 -8.1966 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -6.5372 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 -6.9170 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -5.7547 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -7.4141 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -6.3201 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 -6.4040 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 -5.1498 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 -4.8371 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -5.0905 7.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3025 -3.3160 7.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -1.0946 8.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -1.5005 4.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 1.9473 5.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 0.0938 3.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 0.8997 3.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 1.8682 3.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 0.2903 4.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 1.2362 6.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 2.0647 4.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 0.7897 9.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 0.6490 8.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 3.1031 8.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 3.2438 9.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2586 2.7085 9.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -8.5597 3.8828 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856818 $$$$ ZINC03856830 -OEChem-08230709463D 56 57 0 1 0 0 0 0 0999 V2000 2.4176 -4.0391 2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -3.1217 3.1866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3319 -3.6514 3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -2.7142 3.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5403 -1.5461 4.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 -1.9275 2.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -1.9528 2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -0.9944 1.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -1.1972 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 -2.4167 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -3.2915 2.5731 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -0.1084 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 -0.3287 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 0.6881 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5222 1.9263 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1781 2.1572 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3734 1.1441 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 1.3685 1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 0.9119 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 3.5107 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 4.4690 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 4.0564 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 3.3809 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5418 0.4487 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8947 -0.9896 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3649 1.4198 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8561 0.6727 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -4.9277 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 -4.3339 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -3.5094 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 -1.1191 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 -2.7589 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7188 -1.2942 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1454 2.7174 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 -0.1779 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 1.2940 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 1.2713 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4306 4.5614 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2696 5.4479 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 4.0802 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 3.3737 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 5.0354 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 4.1488 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 2.8134 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 4.3737 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 2.8633 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6708 -1.1493 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9563 -1.1628 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3083 -1.6815 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1135 2.4445 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4265 1.2467 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1410 1.2602 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2698 -0.0192 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9177 0.4995 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6047 1.6974 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 -3.6489 4.5351 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 2 0 0 0 0 4 56 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856830 $$$$ ZINC03856831 -OEChem-08230709463D 56 57 0 1 0 0 0 0 0999 V2000 1.8551 -3.1630 4.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 -3.1234 3.1831 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5624 -4.0135 2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -3.0828 2.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 -2.1514 2.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -1.9287 2.6532 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -1.9539 2.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 -0.9951 1.9002 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 -1.1976 1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 -2.4172 1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 -3.2927 2.5696 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9282 -0.1085 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 -0.3287 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 0.6884 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5225 1.9268 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 2.1574 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3737 1.1441 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0512 1.3683 1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 0.9122 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 3.5109 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 4.4694 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9028 4.0562 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 3.3813 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5420 0.4490 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8948 -0.9897 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3654 1.4194 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8558 0.6740 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 -3.1923 4.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -4.0519 5.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -2.2728 5.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -1.1200 2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 -2.7590 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 -1.2943 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 2.7182 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 -0.1776 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 1.2943 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 1.2720 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4303 4.5618 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 5.4484 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 4.0810 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 3.3733 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 5.0351 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 4.1485 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 2.8137 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 4.3740 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 2.8637 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6712 -1.1500 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9563 -1.1628 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3082 -1.6810 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1140 2.4443 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4269 1.2463 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1418 1.2591 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 -0.0174 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9173 0.5009 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6044 1.6989 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -4.0813 3.2191 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 2 0 0 0 0 4 56 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856831 $$$$ ZINC03856832 -OEChem-08230709463D 53 54 0 0 0 0 0 0 0999 V2000 -2.0245 6.0646 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 4.8294 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 4.0277 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 5.2681 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 3.9705 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 2.6735 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 1.8769 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 2.4011 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 3.7054 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 4.4860 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 4.2745 1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 5.7584 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 3.5256 2.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 4.1175 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 1.6333 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 0.6222 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 0.4812 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 -0.1543 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 -1.7467 -1.6859 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -1.4083 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -0.1635 -1.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -2.2318 -1.6791 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 -3.5931 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -4.2728 -2.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -3.6809 -2.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 5.7521 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 6.6858 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 6.6358 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 3.1477 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 4.6489 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 3.7152 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 5.8392 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 5.8893 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 4.3881 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 2.2757 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 5.5026 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 5.8703 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 6.1701 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 6.2919 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 2.4685 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 3.9373 3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 3.6376 3.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 4.6977 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 4.4768 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 3.0659 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 0.1918 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 1.0626 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 -0.1589 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 0.2060 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 -1.9070 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 -4.1543 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 -3.5531 -3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -5.5359 -2.7909 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856832 $$$$ ZINC03856833 -OEChem-08230709463D 60 61 0 1 0 0 0 0 0999 V2000 1.1684 -4.4529 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 -4.0392 2.0300 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1015 -3.5095 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 -3.1217 3.1867 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3319 -3.6515 3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 -2.7142 3.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 -1.5461 4.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -1.9275 2.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -1.9528 2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -0.9944 1.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -1.1972 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 -2.4167 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -3.2915 2.5731 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -0.1084 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 -0.3287 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 0.6881 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5222 1.9263 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1781 2.1572 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3734 1.1441 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 1.3685 1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 0.9119 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 3.5107 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 4.4690 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 4.0564 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 3.3809 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5419 0.4487 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8947 -0.9896 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3649 1.4198 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8561 0.6727 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 -5.2040 2.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -3.5644 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -5.1065 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 -4.9826 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 -1.1191 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 -2.7589 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7188 -1.2942 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1454 2.7174 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 -0.1779 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 1.2940 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 1.2713 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4306 4.5614 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2696 5.4479 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 4.0802 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 3.3737 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 5.0353 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 4.1488 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 2.8134 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 4.3737 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 2.8633 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6708 -1.1492 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9563 -1.1628 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3083 -1.6815 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1135 2.4445 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4265 1.2467 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1410 1.2602 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2697 -0.0192 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9177 0.4995 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6047 1.6974 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -5.0167 3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 -3.6490 4.5352 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03856833 $$$$ ZINC03856834 -OEChem-08230709463D 60 61 0 1 0 0 0 0 0999 V2000 -1.6352 1.6400 -1.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 1.9901 -2.4960 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4731 2.9369 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 0.8870 -3.5062 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7982 0.8580 -4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 1.1695 -4.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 0.3733 -4.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 -0.4049 -2.8176 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 -1.5748 -3.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -2.8232 -3.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4638 -3.8361 -3.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 -3.5774 -5.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.7943 -5.2486 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -5.2312 -3.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 -6.2873 -4.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -7.5845 -3.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 -7.8393 -2.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 -6.7982 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -5.4920 -2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 -4.4678 -1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 -3.7237 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 -7.0845 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -8.5975 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 -6.4871 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 -6.4596 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -8.7267 -4.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -9.4868 -4.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -8.1785 -6.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -9.6744 -4.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 2.1062 -1.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5068 0.6932 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 2.4259 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 1.5515 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 -0.4412 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 -4.2616 -6.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 -6.0916 -5.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 -8.8563 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -3.0805 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.1113 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -4.4116 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 -9.0427 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 -8.8046 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 -9.0231 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -5.4091 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -6.6942 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 -6.9323 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 -6.6739 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 -6.8789 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 -5.3806 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1148 -8.8116 -4.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -10.3129 -4.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 -9.8773 -3.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 -7.6370 -6.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -9.0047 -6.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 -7.5033 -6.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -10.0649 -3.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -10.5005 -5.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 -9.1329 -5.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 2.7883 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 2.3055 -4.8418 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03856834 $$$$ ZINC03856835 -OEChem-08230709463D 60 61 0 1 0 0 0 0 0999 V2000 5.4063 1.1964 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9564 1.2522 -1.4400 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9350 1.5558 -2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3172 -0.1305 -1.2969 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8733 -0.8517 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 -0.0756 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 -0.3492 -1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -0.5385 0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -1.1525 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6978 -1.5849 1.8575 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8526 -2.1610 2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8245 -2.2958 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0132 -1.5617 -0.1802 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0837 -2.6459 3.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -3.2581 3.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5023 -3.7022 5.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5168 -3.5527 6.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 -2.9518 5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 -2.4960 4.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -1.9056 4.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -2.7056 3.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 -2.7921 6.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 -3.2882 8.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 -1.3158 6.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 -3.6102 6.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 -4.3578 5.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5475 -5.7839 6.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7182 -4.3987 4.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4918 -3.5562 6.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 2.1976 -0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 0.4753 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 2.1815 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 0.8929 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 -0.3788 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8114 -2.7268 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 -3.3810 3.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6879 -3.9069 7.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 -2.8672 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 -3.6665 4.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 -2.1934 3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6554 -2.7053 8.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 -3.1726 8.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0523 -4.3399 8.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -0.9624 6.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -1.2002 7.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 -0.7329 7.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -4.5973 6.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -3.7148 7.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -3.1012 5.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0618 -6.3550 5.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4934 -6.2581 6.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9005 -5.7548 6.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9051 -3.3827 3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6640 -4.8729 4.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2324 -4.9698 3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8448 -3.5270 7.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4376 -4.0303 6.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6788 -2.5401 6.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 1.9903 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 0.2773 -3.0414 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03856835 $$$$ ZINC03856836 -OEChem-08230709463D 60 61 0 1 0 0 0 0 0999 V2000 -0.2311 3.2819 3.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 2.4777 2.8858 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2355 2.9690 2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 1.0663 3.4676 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5867 1.1277 4.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 0.3439 3.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -0.6773 2.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 0.3347 2.7889 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 -0.7169 3.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 -1.4923 2.9959 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5451 -2.4666 3.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0316 -2.6653 5.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 -1.3881 5.0605 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6418 -3.3277 3.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1449 -4.3569 4.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1694 -5.1522 3.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6912 -4.9384 2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1956 -3.9232 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1716 -3.1139 1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 -2.1160 1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 -2.3668 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7702 -3.6964 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9394 -4.6564 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2655 -2.2533 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6892 -3.9493 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7175 -6.2610 4.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5266 -7.6016 3.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9740 -6.2835 5.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2082 -6.0237 4.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 2.4007 1.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 2.7906 3.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 4.2874 3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 3.3407 4.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 0.5865 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3027 -3.3958 5.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7367 -4.5297 5.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4896 -5.5672 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 -3.3369 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2788 -1.5881 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6331 -2.3668 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7095 -4.4762 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3550 -4.4924 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5865 -5.6845 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4325 -1.5693 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6811 -2.0892 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0356 -2.0731 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1534 -4.8669 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1536 -4.0482 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9905 -3.1127 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4645 -7.7707 3.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9230 -8.4036 4.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0562 -7.5856 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1100 -5.3285 6.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3705 -7.0855 6.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 -6.4526 5.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7379 -6.0077 3.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6047 -6.8257 5.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3442 -5.0686 5.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 1.9740 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 0.8379 3.7968 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03856836 $$$$ ZINC03856839 -OEChem-08230709463D 59 60 0 1 0 0 0 0 0999 V2000 5.3850 1.2600 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 0.9302 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 1.3816 -0.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 1.2853 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 0.0443 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -0.0443 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.0908 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 2.3167 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 2.4157 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 3.7553 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 4.8390 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 4.0651 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 3.7216 -2.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 0.9937 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9105 1.4732 -2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 -0.4603 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1196 1.8697 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 -1.1716 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -2.3960 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 -3.4424 0.3761 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -2.1530 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 -1.0805 0.1534 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3834 -2.2525 0.5973 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9931 -3.5610 0.8473 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3059 -4.1773 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2925 -4.2474 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2757 -3.3787 1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6428 -2.2696 1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9700 0.9157 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5036 2.3379 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 0.7614 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 -0.1476 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 1.4288 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.9998 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 3.1999 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 4.8630 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 5.8079 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 4.6183 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 3.2930 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 5.0339 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 4.0891 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 3.3510 -2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 4.7274 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 3.0624 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 0.8492 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 1.4030 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 2.5091 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 -0.8019 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9882 -0.5305 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -1.0844 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 2.9056 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 1.7995 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 1.5281 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 -2.6595 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9364 -1.4559 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7461 -5.2209 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3648 -4.3793 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 -3.6311 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -4.4484 1.9606 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03856839 $$$$ ZINC03856840 -OEChem-08230709463D 59 60 0 1 0 0 0 0 0999 V2000 5.3812 1.2254 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 0.9040 -1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 1.3669 -0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 1.2786 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 0.0424 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 -0.0380 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 1.1005 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 2.3217 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 2.4125 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 3.7469 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 4.8361 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 4.0590 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 3.7003 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 1.0125 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 1.4877 -2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -0.4377 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 1.8982 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 -1.1773 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 -2.3977 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -3.4513 0.4026 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 -2.1693 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 -1.0934 0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 -2.2760 0.6125 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 -3.5871 0.8657 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4388 -4.3472 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 -3.9147 2.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4166 -3.5621 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8967 -2.5528 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5074 2.3031 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7301 0.7298 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9603 0.8723 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -0.1737 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 1.3996 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -0.9898 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 3.2076 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 4.8693 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 5.8012 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 4.6137 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 3.2831 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 5.0242 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 4.0922 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 3.3287 -2.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 4.7024 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4734 3.0365 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 0.8567 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0028 1.4240 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 2.5208 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -0.7762 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0005 -0.5014 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -1.0686 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7975 2.9313 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 1.8345 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7959 1.5597 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 -2.6554 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 -1.4827 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3166 -4.8902 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3970 -3.1546 2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 -3.9328 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1740 -4.6613 0.5941 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03856840 $$$$ ZINC03856841 -OEChem-08230709463D 56 57 0 0 0 0 0 0 0999 V2000 5.4910 2.4016 1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 1.4832 1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 2.0450 0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 1.4191 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 0.2117 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -0.4227 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 0.1420 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 1.3362 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 1.9743 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0979 3.2751 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 3.7342 1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 3.0754 2.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 4.3364 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 -0.5455 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 0.3802 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 -1.8364 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -0.8782 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -0.3901 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 -1.7014 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0523 -1.8605 -1.9838 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -0.1780 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 0.3434 -1.1657 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 0.4218 -1.8805 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8939 -0.3546 -2.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1108 0.5242 -2.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0623 1.6804 -2.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0017 2.5037 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 3.3824 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 1.9731 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 1.3811 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 0.5024 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -1.3554 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 1.7746 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 2.9781 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 4.6751 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 3.8765 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9109 2.7484 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 4.0163 3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 2.3193 3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 4.5292 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 5.2570 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 3.9790 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 0.6172 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -0.1171 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6754 1.2998 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 -2.4959 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 -2.3337 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 -1.5994 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 0.0415 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 -1.3755 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -1.5377 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5809 -2.4390 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9228 1.3558 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1238 -1.1962 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6040 -0.7264 -3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2485 0.0225 -3.0934 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856841 $$$$ ZINC03856846 -OEChem-08230709463D 56 57 0 1 0 0 0 0 0999 V2000 -0.6469 3.5450 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 2.0192 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.5258 0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7475 2.0250 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 1.6699 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 2.1364 -2.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 2.9513 -3.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 3.2985 -3.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 2.8370 -2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 3.1805 -1.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 2.3134 -2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 4.1794 -4.2429 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9809 4.3438 -3.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 5.5232 -4.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 3.4994 -5.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 4.3335 -6.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 1.7615 -2.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8095 0.9634 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4222 0.8554 -2.6418 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0663 1.8759 -4.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 2.2039 -3.8468 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8950 2.2328 -5.1165 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2788 1.7534 -5.1538 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6732 1.7027 -4.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3194 0.3611 -5.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1171 2.7018 -5.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6106 3.6779 -6.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 3.8474 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 3.9781 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 3.8965 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 1.7168 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 1.5861 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 1.0346 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 3.3107 -4.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 1.3171 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 2.2596 -3.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 2.7022 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 6.0076 -3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 6.1603 -5.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 5.3588 -4.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 2.5048 -5.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 3.4153 -5.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 5.3281 -6.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 4.4176 -6.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 3.8491 -7.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4509 0.5200 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5589 2.8000 -5.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9251 0.4118 -6.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7131 -0.3248 -5.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3491 0.0045 -5.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4265 2.4621 -6.1442 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856846 $$$$ ZINC03856847 -OEChem-08230709463D 53 54 0 1 0 0 0 0 0999 V2000 1.6079 3.3637 7.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 2.2854 6.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 2.5152 5.5151 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5482 3.5300 5.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 2.3214 5.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 1.5293 4.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 0.1748 4.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -0.7363 3.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 -0.2753 2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0800 2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5287 1.9851 3.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 3.3203 3.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 3.9449 3.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 1.0497 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 1.6557 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 -2.1934 4.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 -2.6512 5.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -4.4177 4.9105 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 -4.3688 3.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -3.0685 3.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 -5.4176 2.5859 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 -6.8009 2.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -7.7426 1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 -7.3033 1.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 3.3134 7.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 4.3459 7.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 3.2000 8.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 2.3358 6.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 1.3032 7.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 1.3066 5.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 2.4851 4.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 3.0345 6.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -0.1792 5.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 -0.9788 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 5.0078 3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 3.4854 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 3.8177 4.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 -0.0361 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 1.3263 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 1.3790 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 1.2784 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 2.7414 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -2.0983 5.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -5.2359 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 -6.9628 3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 -6.9871 3.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 -9.0694 2.1369 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856847 $$$$ ZINC03856892 -OEChem-08230709463D 56 57 0 1 0 0 0 0 0999 V2000 -4.2675 5.1054 -3.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 4.5706 -1.9526 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6579 5.3479 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4328 4.1654 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 3.0224 -1.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 3.4075 -1.9750 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8273 3.5858 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 2.6796 -1.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 3.0351 -1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 4.3604 -1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 5.1033 -1.8575 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 2.0025 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 2.3815 -1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8085 1.4187 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 0.0741 -1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 -0.3063 -1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 0.6514 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 -1.7673 -2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -1.9131 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 -2.3828 -3.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 -2.4891 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -0.8720 -1.9536 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 -1.0651 -3.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2582 1.8273 -1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 3.3317 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9650 1.0679 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 1.4970 -3.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2972 5.3984 -3.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 4.3280 -4.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9301 5.9707 -3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 2.5126 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 4.8303 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 3.4276 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 0.3548 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1622 -1.3988 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -2.9697 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 -1.4745 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -2.8731 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -3.1152 -3.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -1.5986 -4.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -2.0506 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 -3.5458 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 -2.3852 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1178 -1.5139 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 -1.7255 -3.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2847 -0.1034 -3.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 3.5670 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4043 3.6273 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 3.8727 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8956 -0.0039 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 1.3634 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 1.3032 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 1.4179 -3.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6294 2.2879 -3.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4588 0.5499 -3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4139 5.0743 -1.2839 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 2 0 0 0 0 4 56 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856892 $$$$ ZINC03856893 -OEChem-08230709463D 56 57 0 1 0 0 0 0 0999 V2000 9.5203 -0.2937 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 -1.4617 1.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7558 -1.8535 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8055 -2.5490 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9072 -2.8994 -0.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1847 -0.9967 1.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5734 -0.4153 2.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3464 0.0576 2.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 0.5922 3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7726 0.6415 4.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2348 -0.1128 3.8416 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 1.1231 3.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 1.6761 4.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 2.1685 4.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 2.1188 3.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 1.5641 2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 1.0699 2.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 1.5073 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 1.1641 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 2.8666 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 0.4337 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 2.6096 3.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 3.9874 3.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 2.7669 6.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 2.5917 7.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 4.2571 5.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 2.0594 6.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3352 0.0981 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3505 0.4927 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5515 -0.6397 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6950 -1.0957 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 1.0291 5.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 1.7184 5.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 0.6418 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 0.1958 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 1.9289 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 1.1231 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 2.9992 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 2.9104 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 3.6583 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -0.5180 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 0.7220 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 0.3324 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0873 4.4657 4.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 4.4822 3.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 4.0652 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 3.0957 6.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 3.0245 8.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 1.5300 7.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 4.3891 5.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 4.6613 6.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 4.7827 5.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 1.0056 6.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 2.5192 7.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 2.1493 5.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0126 -3.1281 0.0901 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 2 0 0 0 0 4 56 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856893 $$$$ ZINC03856894 -OEChem-08230709463D 53 54 0 0 0 0 0 0 0999 V2000 -1.1114 -0.2998 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 -0.4457 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 -1.1754 3.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0575 -1.2485 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 0.9202 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 2.0490 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 3.3121 1.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4531 3.4300 1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 2.2972 1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 1.0409 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 -0.0733 1.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0886 -0.4130 3.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7405 2.4237 1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1205 3.8857 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 1.5597 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3414 1.9539 3.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 4.5281 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 5.7683 1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 6.8064 1.9677 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 5.4942 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 4.4220 2.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 5.5794 2.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 6.8905 2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 6.7067 2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8826 5.5947 2.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 0.2721 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -1.2877 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 0.2200 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 -1.8334 3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 -1.7663 3.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -0.4463 4.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 -0.7286 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -2.2364 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 -1.3523 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.9544 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 4.4073 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4008 -0.9615 3.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4103 0.4979 3.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9573 -1.0346 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6925 4.2204 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2059 3.9772 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7338 4.5012 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0126 0.5181 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3687 1.6512 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8553 1.8944 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 2.0100 3.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1840 2.5930 3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6840 0.9241 3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 6.0457 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 4.7710 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 7.4259 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 7.4634 2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 7.7784 2.1241 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856894 $$$$ ZINC03856895 -OEChem-08230709463D 60 61 0 1 0 0 0 0 0999 V2000 -0.7918 2.1516 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 0.6730 0.2001 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3693 0.5766 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 0.0862 1.0384 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2847 0.1826 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -1.3701 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -1.7627 0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 0.8106 0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 1.9861 1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 2.7747 1.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 3.8806 2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 4.1961 2.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 2.8323 2.6797 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 4.7576 1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5136 5.9142 2.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6220 6.7251 2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6237 6.3961 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 5.2479 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 4.4300 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 4.8948 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2389 3.5989 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7603 6.0245 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9244 4.7026 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7119 7.2003 1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8123 6.9472 2.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7428 7.9727 3.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4395 8.1994 4.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8979 7.8126 4.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 9.1726 2.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 -0.0336 0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 2.6906 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 2.5696 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 2.2480 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 0.4673 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 5.0376 3.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 6.1729 3.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 3.5366 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2994 3.7358 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0270 3.3435 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1288 2.7940 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1094 6.9251 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4839 5.7308 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7977 6.2224 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7231 4.2817 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5667 4.0236 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4229 5.6655 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2427 5.9724 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5694 7.7196 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4642 6.9565 3.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 7.3445 4.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 9.1017 4.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 8.3134 3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8345 8.0833 3.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7334 8.4639 5.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9486 6.7764 4.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 9.3288 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1696 10.0628 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9045 8.9813 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 0.0092 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 -2.2312 0.8753 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03856895 $$$$ ZINC03856896 -OEChem-08230709463D 60 61 0 1 0 0 0 0 0999 V2000 -0.1334 3.6070 2.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 2.6308 3.2207 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9214 3.1709 3.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 1.5521 2.1436 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4396 2.0086 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 0.5228 2.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -0.6318 2.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 0.9062 1.9389 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 0.2993 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -0.3332 0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 -0.8574 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -0.7482 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 0.1583 -0.7364 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -1.5586 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -2.1057 -2.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 -2.7613 -2.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 -2.8673 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 -2.3189 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 -1.6667 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2956 -2.4359 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9334 -1.7433 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5338 -1.7696 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5901 -3.9135 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3814 -3.5090 -2.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4312 -4.9206 -2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 -3.3581 -4.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -2.9491 -5.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3518 -4.8833 -4.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -2.8478 -4.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 2.0184 4.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 3.0668 2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 4.3754 3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 4.0741 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 0.9035 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -1.1101 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 -2.0200 -3.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 -1.2406 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 -0.6906 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 -1.8279 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0513 -2.2180 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8455 -2.3187 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3416 -1.7739 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2964 -0.7414 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6598 -4.4806 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0496 -4.0214 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 -4.2913 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5686 -5.3911 -2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4162 -5.1250 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3468 -5.3225 -2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -3.3126 -4.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 -3.3807 -6.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 -1.8625 -5.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3784 -5.1974 -4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -5.3260 -5.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7142 -5.2132 -3.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -1.7689 -5.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 -3.3322 -5.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4324 -3.0788 -4.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 1.5194 4.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.8877 2.8262 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03856896 $$$$ ZINC03856897 -OEChem-08230709463D 60 61 0 1 0 0 0 0 0999 V2000 9.2819 0.8101 1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5203 -0.2937 0.9297 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5515 -0.6397 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5708 -1.4617 1.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7558 -1.8535 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8056 -2.5490 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9073 -2.8994 -0.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1847 -0.9966 1.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5734 -0.4153 2.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3464 0.0576 2.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 0.5922 3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7726 0.6415 4.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2348 -0.1128 3.8416 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 1.1231 3.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 1.6761 4.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 2.1685 4.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 2.1188 3.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 1.5641 2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 1.0699 2.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 1.5073 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 1.1641 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 2.8666 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 0.4337 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 2.6096 3.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 3.9874 3.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 2.7669 6.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 2.5917 7.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 4.2571 5.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 2.0594 6.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2777 0.2200 -0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4670 0.4183 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9584 1.6423 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2507 1.1562 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6950 -1.0957 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 1.0291 5.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 1.7184 5.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 0.6418 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 0.1958 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 1.9289 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 1.1231 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 2.9992 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 2.9104 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 3.6583 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -0.5180 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 0.7220 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 0.3324 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0873 4.4657 4.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 4.4822 3.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 4.0652 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 3.0957 6.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 3.0245 8.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 1.5300 7.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 4.3891 5.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 4.6613 6.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 4.7827 5.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 1.0056 6.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 2.5192 7.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 2.1493 5.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3775 0.5465 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0126 -3.1281 0.0901 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03856897 $$$$ ZINC03856898 -OEChem-08230709463D 60 61 0 1 0 0 0 0 0999 V2000 3.9717 8.1376 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 6.7525 1.5038 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2899 6.2836 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 6.8915 2.0662 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3455 7.5796 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 7.4259 3.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 6.7780 4.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 5.5804 2.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 5.4952 2.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 4.4229 2.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 4.5291 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 5.7693 1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 6.8073 1.9573 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 3.3131 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 3.4310 1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2390 2.2981 1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6502 1.0419 1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 0.9212 1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 2.0500 2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 -0.4447 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 -0.2988 2.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 -1.1737 3.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 -1.2481 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4285 -0.0724 1.9384 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0871 -0.4114 3.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7397 2.4246 1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1198 3.8865 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2830 1.5601 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3399 1.9555 3.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 5.9436 2.3829 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 8.6065 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 8.0386 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 8.7546 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 4.7720 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 6.0466 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9110 4.4082 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 1.9554 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 0.2735 2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -1.2867 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 0.2206 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 -1.8319 3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 -1.7645 3.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 -0.4442 4.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 -0.7287 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -2.2360 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 -1.3520 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 -0.9596 3.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 0.4998 3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9560 -1.0331 2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6922 4.2207 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2052 3.9780 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7327 4.5024 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0122 0.5185 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3684 1.6515 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8554 1.8943 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5823 2.0120 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1824 2.5947 3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6826 0.9256 3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 6.3008 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 8.6215 3.7109 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03856898 $$$$ ZINC03856901 -OEChem-08230709463D 59 60 0 1 0 0 0 0 0999 V2000 5.9630 -1.7042 -3.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 -1.0757 -3.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 -0.9417 -1.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 -0.3898 -1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 -1.2064 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 -0.6494 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 0.7353 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 1.5523 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 0.9893 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 1.8721 -1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 3.3329 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 1.4787 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3898 1.7011 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 1.3376 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 2.6934 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 2.8306 -0.3569 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 1.0822 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 0.5623 -0.4348 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 0.4418 0.0904 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5074 1.2267 0.3179 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2495 2.1584 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1714 1.5392 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4608 0.4380 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1559 -0.6663 1.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 -2.7032 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -3.3659 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 -3.1843 -2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -3.0789 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 -1.0665 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9419 -2.6874 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 -1.8064 -4.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -1.7134 -3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -0.0925 -3.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 -1.2853 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 2.6252 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 3.4548 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 3.9714 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 3.6132 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 0.4380 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 2.1172 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 1.6005 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 1.2089 -3.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 2.6795 -3.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 1.0929 -3.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 3.4691 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 -0.5263 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4293 0.6075 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0760 2.1232 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4818 2.1096 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -3.0983 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 -4.4486 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -3.0232 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 -3.3123 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 -4.1364 -2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -2.4469 -3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -2.7361 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 -4.1615 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9832 -2.6067 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6487 0.9625 1.5183 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03856901 $$$$ ZINC03856902 -OEChem-08230709463D 59 60 0 1 0 0 0 0 0999 V2000 -2.3369 -0.4853 3.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 0.0525 2.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -0.8390 1.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -0.9131 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -1.9293 2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7381 -2.0042 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -1.0611 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 -0.0450 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 0.0244 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 1.1229 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 2.0330 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 0.5085 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 1.9424 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 -1.1390 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 -2.1321 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1267 -1.7344 0.3679 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6070 -0.2969 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 -0.2449 -0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3550 0.5387 -1.3716 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7858 0.2876 -1.5614 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9688 -0.7869 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5731 0.9355 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 0.8767 -2.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4318 1.4478 -3.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 -2.9481 2.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -4.0456 3.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 -2.2666 4.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -3.5664 2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 -0.5642 2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 -1.4695 3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 0.1947 4.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 0.1315 3.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 1.0368 2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 -2.7928 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 0.6870 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 1.4492 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 2.8275 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 2.4707 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 -0.0722 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 1.3028 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 -0.1430 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 1.6929 2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 3.0047 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 1.7134 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -2.9365 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 1.2901 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3901 2.0100 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2524 0.5094 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6376 0.7486 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -3.6050 3.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 -4.7825 3.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 -4.5311 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1636 -1.3244 3.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -2.9170 4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 -2.0728 4.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -4.0431 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 -4.3107 2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -2.7861 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5099 0.7671 -3.2624 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03856902 $$$$ ZINC03856903 -OEChem-08230709463D 56 57 0 0 0 0 0 0 0999 V2000 -6.6148 -1.2829 3.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3801 -0.3807 3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0274 -0.1314 1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8803 0.5626 1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 -0.1156 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 0.5858 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 1.9773 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 2.6551 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 1.9482 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 2.6805 1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9472 4.1831 1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2810 2.1948 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5280 2.4070 3.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 2.7347 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 4.0980 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 4.4436 0.5163 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 2.7515 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 2.0926 0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 2.2606 -0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 3.1855 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 2.4038 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 1.1979 -0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 -1.6200 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 -2.1168 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 -2.2087 2.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 -2.0616 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4452 -0.7907 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 -2.2277 2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8838 -1.4731 4.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 -0.8729 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6000 0.5640 3.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 0.0575 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 3.7329 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 4.3779 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8679 4.7127 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1448 4.5291 2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4287 1.1243 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2016 2.7245 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0150 2.3896 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6781 1.9590 3.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7958 3.3440 3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3761 1.7232 3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 4.7794 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 1.3047 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 3.8633 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 3.7613 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -1.8022 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 -3.2049 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -1.6974 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 -2.4623 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 -3.1072 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -1.4761 3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 -1.6422 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 -3.1497 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 -1.7076 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7305 3.0473 -0.8137 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856903 $$$$ ZINC03856912 -OEChem-08230709463D 54 56 0 1 0 0 0 0 0999 V2000 2.0093 -0.2374 6.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 0.2141 4.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 1.5339 4.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3044 1.9516 3.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 1.0412 2.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 -0.2796 2.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 -0.7013 3.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 -2.1213 3.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -3.0495 2.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -4.5255 3.6678 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 -3.7650 5.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 -2.5050 4.9601 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 -4.3442 6.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 -5.7802 6.0954 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7098 -6.1005 5.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 -6.0619 6.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 -5.4047 6.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7440 -6.0980 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8166 -5.4935 4.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1719 -4.1993 4.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4514 -3.5078 5.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3756 -4.1105 6.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -6.5373 6.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 -5.9387 7.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 1.4980 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 1.2369 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 0.7257 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 3.2537 3.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 4.1364 4.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 -0.2534 5.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 0.4527 6.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 -1.2379 6.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 2.2437 5.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 -0.9864 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 -2.9258 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 -3.7990 6.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -5.6618 7.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 -7.1379 6.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 -7.1107 5.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3797 -6.0339 3.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0127 -3.7286 4.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7293 -2.4968 6.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8129 -3.5703 7.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 2.5646 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 0.1703 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 1.7871 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 1.5673 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -0.3409 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 0.9117 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 1.0561 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 3.7920 5.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 4.1482 4.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 5.1424 4.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 -7.8765 6.7854 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03856912 $$$$ ZINC03856913 -OEChem-08230709463D 54 56 0 1 0 0 0 0 0999 V2000 -1.8891 5.7397 -4.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 6.4908 -6.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 7.0650 -6.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 7.7512 -8.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 7.8678 -8.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 7.3013 -7.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 6.6109 -6.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 6.0005 -5.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 5.2435 -5.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 4.7973 -4.1846 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 5.6492 -3.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7948 6.1851 -3.9869 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 5.7309 -1.7291 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 5.0484 -0.9466 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9177 4.1132 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 4.7526 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 3.7729 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 2.4144 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 1.5157 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 1.9754 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 3.3341 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3227 4.2327 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.9307 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8699 7.0180 -1.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 8.6137 -9.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 9.7895 -9.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 7.6705 -10.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 8.3106 -8.9563 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 8.1525 -8.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 6.4060 -4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 5.3731 -5.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 4.8967 -4.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 6.9766 -6.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 7.3920 -7.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 4.9881 -6.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 6.2399 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 5.6774 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 4.3257 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 2.0551 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 0.4544 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 1.2732 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3817 3.6933 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 5.2941 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 8.9875 -10.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 9.4157 -8.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 10.3291 -9.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 10.4615 -8.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 6.8328 -10.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 8.2100 -11.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 7.2966 -9.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 8.6007 -7.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5853 8.6449 -9.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 7.0913 -8.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 5.5086 -0.1685 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03856913 $$$$ ZINC03856969 -OEChem-08230709463D 54 55 0 1 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -0.4987 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -1.8491 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 -2.6766 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -4.0594 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 -4.6044 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 -3.7677 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -2.3955 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 -1.4900 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 -2.3367 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 -0.6145 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9703 -0.5997 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 -5.9535 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 -6.4394 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 -7.9694 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 -4.9506 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 -4.4232 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -5.9145 -0.0590 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -7.0806 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -6.2729 -0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -8.4656 -0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -9.1644 -0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5623 -8.5948 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -9.3047 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 -10.5326 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -10.8876 -1.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -2.2503 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -4.1876 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2581 -2.9710 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1237 -1.6817 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2836 -2.9604 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0266 -0.0114 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 0.0404 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 -1.2488 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0014 -1.2234 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 0.0553 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 0.0035 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 -6.0839 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8782 -6.0755 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 -8.3248 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 -8.3332 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 -8.3400 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 -3.3899 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7332 -8.9726 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -9.8743 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 -9.8246 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 -8.3150 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 -11.3569 -0.8010 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03856969 $$$$ ZINC03856970 -OEChem-08230709463D 54 55 0 1 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -0.4987 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -1.8491 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 -2.6766 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -4.0594 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 -4.6043 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 -3.7677 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -2.3955 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 -1.4900 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 -2.3367 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -0.6145 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 -0.5997 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 -5.9535 -0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 -6.4394 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 -7.9693 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 -4.9506 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 -4.4232 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -5.9145 -0.0582 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -7.0806 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -6.2729 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -8.4656 -0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -9.1644 -0.0766 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5742 -8.6012 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -9.2889 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 -10.5392 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 -10.8984 0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -2.2503 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -4.1876 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2582 -2.9710 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1237 -1.6817 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2836 -2.9604 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 -0.0113 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 0.0404 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9402 -1.2488 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 -1.2234 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 0.0552 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 0.0035 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8612 -6.0842 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 -6.0753 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 -8.3335 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 -8.3400 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 -8.3246 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 -3.3899 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7332 -8.9725 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -8.2945 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 -9.8088 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 -9.8521 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 -11.3647 0.6063 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03856970 $$$$ ZINC03856983 -OEChem-08230709463D 54 55 0 1 0 0 0 0 0999 V2000 -1.0866 7.2748 -3.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 6.7589 -2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2365 7.7960 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 7.2801 -0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6060 7.0244 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 8.3502 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 8.1400 2.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 6.0896 0.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 5.1569 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 4.0324 1.7327 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 3.2484 2.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 3.6182 2.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 5.1571 1.4720 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 1.9893 2.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 1.6788 4.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 0.5069 4.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -0.3643 4.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 -0.0639 2.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 1.1106 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 1.4057 1.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 0.9434 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 -0.9208 2.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -2.1090 2.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 0.1745 6.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 1.2688 7.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -1.1678 6.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 0.0852 6.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 6.5359 -4.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 7.4464 -3.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 8.2095 -3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 6.5872 -2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 5.8242 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 7.9677 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1855 8.7307 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 5.9544 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 3.1181 2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 2.3555 4.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -1.2795 4.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 -0.1436 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 1.3757 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 1.2456 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -2.6906 3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 -1.8401 3.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 -2.7024 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 1.3325 7.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 1.0284 8.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 2.2251 6.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 -1.9474 6.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -1.4082 7.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 -1.1042 6.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.0415 5.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 -0.1552 7.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.6944 5.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 9.5369 0.6539 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 54 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03856983 $$$$ ZINC03856988 -OEChem-08230709463D 54 55 0 1 0 0 0 0 0999 V2000 -0.0686 0.1486 -4.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -0.7867 -3.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -0.0118 -2.3789 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.6951 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -2.0815 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 -2.7814 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -2.1053 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -0.7117 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3557 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 2.0217 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 3.5356 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 0.0171 2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -0.6703 3.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 0.6794 4.8504 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 2.0123 3.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 1.3479 2.5191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 3.3805 3.8774 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 3.9052 5.2453 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5776 3.2415 5.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 3.9898 5.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 5.2792 5.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 5.7698 4.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 -4.2882 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 -4.8218 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -4.7847 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -4.7879 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 0.7651 -4.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 0.7894 -4.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -0.4425 -5.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -1.4033 -3.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9201 -1.4275 -3.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -2.6170 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -2.6562 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 1.7316 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 1.7412 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 3.8256 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 3.8161 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 4.0436 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -1.7357 3.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 3.9911 3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0126 4.6535 5.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 4.3801 6.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 2.9960 5.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 -4.4659 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1609 -5.9117 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 -4.4681 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -4.4045 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0673 -5.8745 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -4.4287 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -4.4341 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 -5.8777 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 -4.4077 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 5.9579 6.4121 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03856988 $$$$ ZINC03856989 -OEChem-08230709463D 54 55 0 1 0 0 0 0 0999 V2000 -0.0684 0.1486 -4.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 -0.7867 -3.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -0.0118 -2.3789 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.6951 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -2.0815 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 -2.7814 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -2.1053 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -0.7117 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3557 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 2.0217 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 3.5356 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 0.0171 2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -0.6703 3.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 0.6794 4.8504 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 2.0123 3.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 1.3479 2.5191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 3.3805 3.8775 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 3.9052 5.2453 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6012 3.2578 5.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 3.9500 5.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 5.2958 5.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 5.7972 4.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 -4.2882 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 -4.8218 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -4.7847 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -4.7878 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 0.7652 -4.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 0.7894 -4.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -0.4425 -5.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -1.4033 -3.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9201 -1.4275 -3.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -2.6170 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -2.6562 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 1.7316 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 1.7412 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 3.8256 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 3.8161 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 4.0436 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -1.7357 3.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 3.9911 3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 2.9441 5.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 4.3403 6.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 4.5973 5.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 -4.4658 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1609 -5.9117 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 -4.4681 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -4.4045 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0673 -5.8745 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -4.4287 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -4.4341 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 -5.8777 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 -4.4077 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 5.9774 6.3991 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03856989 $$$$ ZINC03868920 -OEChem-08230709463D 55 57 0 0 0 0 0 0 0999 V2000 3.6103 -12.2920 3.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 -11.7774 3.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -10.9283 4.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 -12.9644 3.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -10.9379 2.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 -9.6125 2.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 -8.8374 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 -9.4047 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -10.7337 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -11.4961 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 -11.3497 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 -12.8417 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -11.1699 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -10.6630 -2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -8.6544 -0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -7.7214 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 -7.4147 1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 -6.7257 3.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 -5.4299 2.8554 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 -4.2554 3.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -3.1646 3.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 -3.7444 1.3800 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 -5.4143 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 -6.5812 1.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -1.7979 3.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -0.9511 3.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 -1.4103 2.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 -11.4464 3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 -12.8992 4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -12.8969 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -10.5617 5.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 -11.5355 5.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -10.0827 4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -13.5693 2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -13.5716 4.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 -12.5978 4.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 -9.1785 3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 -12.5323 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 -13.3310 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 -13.2873 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 -12.9699 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -10.1069 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 -11.6154 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 -11.6591 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7362 -10.6432 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -11.2137 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 -9.6426 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -6.9145 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 -8.2285 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 -7.3098 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -7.1126 3.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -4.2190 4.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -1.8938 4.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 -1.3261 3.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 0.3132 3.8095 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03868920 $$$$ ZINC03868921 -OEChem-08230709463D 58 60 0 0 0 0 0 0 0999 V2000 5.3879 2.4410 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 1.5848 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 2.0848 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 1.5196 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 0.2738 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 -0.2974 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 0.3674 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 1.5994 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 2.1753 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 3.5178 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 4.0845 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 3.3569 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 4.4751 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -0.2516 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 0.6755 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -1.6024 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 -0.4564 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 -0.4364 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 -1.6934 -1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 -1.9754 -2.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1971 -3.0199 -2.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 -2.9184 -2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8486 -1.2686 -2.2278 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 -0.8441 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 0.0585 -1.2516 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4619 -3.9324 -3.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5381 -3.7528 -4.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.8899 -5.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9362 2.4004 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1101 3.4730 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 2.0596 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 1.6254 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4023 0.5528 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 -1.2595 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 2.1159 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 3.4025 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 5.0555 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 4.1991 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 2.9532 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9502 4.3279 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 2.6749 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 4.6399 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 5.4258 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 4.0415 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 0.8215 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 0.2278 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7814 1.6379 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -2.2629 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 -2.0502 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -1.4565 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 0.5059 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 -0.9042 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 -1.1170 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -2.3561 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6852 -3.9322 -2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4518 -3.7911 -2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -4.9371 -3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3302 -4.5515 -5.6287 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 25 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03868921 $$$$ ZINC03868923 -OEChem-08230709463D 55 57 0 1 0 0 0 0 0999 V2000 1.6102 3.3632 7.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 2.2851 6.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 2.5149 5.5145 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5495 3.5297 5.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 2.3209 5.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 1.5291 4.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 0.1746 4.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -0.7363 3.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 -0.2753 2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0800 2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 1.9851 3.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 3.3202 3.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 3.9445 3.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 1.0497 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 1.6557 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -2.1938 4.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -2.7706 5.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -4.1493 4.9361 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 -5.2874 5.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 -6.4958 5.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 -6.0960 3.6087 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -4.3260 3.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5227 -3.1757 3.2493 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -7.8490 5.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 -8.3214 6.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 -7.6301 6.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 3.3127 7.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 4.3455 7.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 3.1995 8.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 2.3356 6.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 1.3028 7.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 1.3061 5.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 2.4846 4.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6893 3.0339 6.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 -0.1796 5.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 -0.9788 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 5.0075 3.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 3.4850 3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 3.8172 4.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 -0.0361 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 1.3263 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 1.3790 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 1.2784 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 2.7414 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -2.2537 5.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -5.1986 6.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -8.5590 4.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 -7.7762 6.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -9.5101 7.1901 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 26 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03868923 $$$$ ZINC03868924 -OEChem-08230709463D 55 57 0 1 0 0 0 0 0999 V2000 2.2763 -12.0475 -2.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -10.9257 -1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -11.3152 -0.5794 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0041 -12.2786 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -11.4159 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 -10.2679 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 -8.9625 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -7.9943 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 -8.3476 2.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 -9.6558 2.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 -10.6177 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 -11.9048 2.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 -12.2694 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 -10.0400 4.2645 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8103 -11.1056 4.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7168 -9.2420 4.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -9.7322 4.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 -10.2357 6.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 -6.5891 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 -5.5566 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 -4.4176 0.8215 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -3.0811 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 -2.2530 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -3.3500 -1.3957 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -4.8415 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 -6.1166 -0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 -12.2059 -3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -11.7700 -3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 -12.9658 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -10.0074 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 -10.7673 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -11.6934 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -10.4525 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3101 -12.1735 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -8.6910 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -7.5987 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 -12.1093 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 -11.6564 3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -13.3208 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -9.5198 5.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -9.4612 4.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 -8.1763 4.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -8.6557 4.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 -10.2306 4.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -10.0164 6.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -11.3122 6.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 -9.7373 6.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -5.6086 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 -2.7003 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -0.5245 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 26 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03868924 $$$$ ZINC03868925 -OEChem-08230709463D 55 57 0 1 0 0 0 0 0999 V2000 -0.3007 -12.5628 -2.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 -11.4157 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -11.3154 -0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0030 -12.2788 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 -10.9262 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 -10.2680 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -8.9625 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -7.9944 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 -8.3478 2.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 -9.6560 2.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -10.6179 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -11.9049 2.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 -12.2689 2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 -10.0401 4.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8095 -11.1058 4.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 -9.7323 4.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 -9.2421 4.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 -9.7204 6.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 -6.5893 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -5.5567 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 -4.4176 0.8215 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -3.0811 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 -2.2530 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -3.3500 -1.3957 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -4.8415 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2315 -6.1167 -0.5289 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -0.5939 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -12.3730 -3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 -13.4983 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 -12.6342 -3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 -11.6054 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 -10.4802 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 -10.8547 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -11.6837 -2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -9.9627 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 -8.6907 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -7.5989 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -13.3203 2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -12.1085 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -11.6558 3.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -10.3008 4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 -10.0101 6.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 -8.6666 4.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 -9.3923 4.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -8.1827 4.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -10.7797 6.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -9.1518 6.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -9.5702 6.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 -5.6086 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 -2.7004 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -0.5245 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 26 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03868925 $$$$ ZINC03868926 -OEChem-08230709463D 55 57 0 1 0 0 0 0 0999 V2000 -2.9403 1.6557 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 1.0497 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0800 2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 -0.2758 2.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -0.7366 3.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 0.1746 4.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 1.5287 4.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 1.9848 3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 3.3199 3.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 3.9445 3.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 2.5144 5.5155 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5481 3.5293 5.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 2.3206 5.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1254 2.2845 6.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 3.3626 7.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 -2.1941 4.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 -2.7709 5.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 -4.1496 4.9362 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 -5.2877 5.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -6.4961 5.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 -6.0963 3.6083 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -4.3263 3.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.1759 3.2491 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -7.8493 5.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -8.3211 6.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -7.6295 6.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 1.3790 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 1.2784 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 2.7414 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 -0.0361 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 1.3263 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 -0.9793 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -0.1796 5.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 5.0075 3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 3.4852 3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 3.8173 4.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 1.3058 5.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 2.4844 4.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 3.0336 6.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 2.3348 6.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 1.3022 7.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 3.3122 7.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 4.3448 7.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 3.1987 8.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -2.2539 5.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 -5.1988 6.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 -8.5595 4.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 -7.7767 6.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 -9.5097 7.1900 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 26 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03868926 $$$$ ZINC03868927 -OEChem-08230709463D 55 57 0 0 0 0 0 0 0999 V2000 0.4657 -8.9088 -3.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -9.5047 -1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 -9.6615 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -10.8742 -1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 -8.5881 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 -7.4232 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 -6.5758 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -6.9060 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -8.0748 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 -8.9169 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -10.0655 0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -11.2277 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 -8.4352 2.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -7.2682 3.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 -9.6762 2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 -8.7272 3.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 -5.3216 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 -4.4153 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -3.3928 -1.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 -2.2048 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1345 -1.4579 -2.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -2.4132 -3.5005 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -3.7522 -2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 -4.8851 -2.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 -0.1446 -2.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9001 0.9895 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 0.7553 -1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 -7.9332 -3.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -9.5718 -3.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 -8.7971 -3.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 -10.1685 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 -10.2502 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 -8.6776 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3439 -10.7470 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 -11.3634 -2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -11.4880 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 -7.1681 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 -6.2492 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -11.5145 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 -12.0453 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -11.0098 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0742 -7.0602 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 -7.5289 4.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -6.3841 3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -10.5715 2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8151 -9.6910 3.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0867 -9.6503 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 -7.8229 3.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 -9.0548 4.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -9.5119 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1857 -4.4758 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4281 -1.8770 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6859 -0.0955 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2362 -0.0639 -3.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3248 2.2598 -2.2622 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03868927 $$$$ ZINC03868928 -OEChem-08230709463D 58 60 0 0 0 0 0 0 0999 V2000 -0.1203 -12.4317 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 -11.2730 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -10.1047 0.9826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -8.9602 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 -8.6341 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 -7.4733 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 -6.6274 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 -6.9550 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 -8.1197 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -8.4772 2.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -7.3131 3.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -9.7246 2.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -8.7571 3.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 -5.3778 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 -4.4734 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -3.4550 -1.3581 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9563 -2.2705 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 -1.5272 -2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 -2.4810 -3.6268 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 -3.8147 -2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -4.9439 -2.4119 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7812 -0.2180 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 0.9217 -2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 0.6941 -1.9961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 -9.5489 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6306 -8.9438 -3.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -9.7177 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 -10.9141 -1.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 -12.6295 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 -12.1683 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -13.3229 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 -11.0752 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -11.5364 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 -7.2202 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 -6.2994 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 -7.1138 2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 -7.5718 4.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -6.4245 3.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 -10.6159 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 -9.7297 3.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1282 -9.7169 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 -7.8480 3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 -9.0837 4.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 -9.5389 2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -4.5325 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 -1.9426 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6394 -0.1714 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1221 -0.1418 -3.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 -7.9712 -3.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 -9.6055 -3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -8.8235 -3.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 -10.2313 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 -10.3047 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -8.7372 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 -10.7813 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 -11.3976 -2.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 -11.5361 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2707 2.1896 -2.4451 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 21 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03868928 $$$$ ZINC03868951 -OEChem-08230709463D 55 57 0 0 0 0 0 0 0999 V2000 5.0542 1.8925 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 1.3833 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 1.7256 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 1.4548 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 0.1406 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -0.1264 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 0.9037 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 2.2007 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 2.4771 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 3.8931 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 4.8367 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 4.2854 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9966 3.9949 -2.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 0.6143 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1492 1.0382 -2.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 -0.8842 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 1.3951 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 -0.9584 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -0.8345 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 -2.3896 0.8676 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 -3.0918 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 -2.1129 -0.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 -2.6099 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -3.8490 -2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 -4.1123 -1.3183 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 -4.7438 -3.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 -4.3943 -4.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7185 1.6314 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0317 2.9757 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 1.4331 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 0.3001 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 1.8427 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 -1.1376 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 3.0009 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 4.7642 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 5.8608 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 4.5572 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 3.6132 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1817 5.3096 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 4.2129 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 3.4776 -2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 5.0439 -2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 3.5356 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 0.4819 -3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2107 0.8289 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 2.1058 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 -1.1862 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 -1.0935 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 -1.4405 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 2.4626 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 1.1858 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 1.0931 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 -0.0082 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -2.1071 -2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 -5.9510 -3.4549 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 25 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03868951 $$$$ ZINC03868952 -OEChem-08230709463D 55 57 0 1 0 0 0 0 0999 V2000 -0.1315 -1.2877 -4.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 -1.9443 -4.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 -1.7562 -2.6390 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2766 -0.6953 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -2.3023 -2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -2.4999 -2.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 -3.8649 -2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -4.5527 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -3.8554 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -2.4901 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -1.8102 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -0.4649 -1.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 -0.0044 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 1.5255 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -1.7354 -0.0267 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6582 -0.6762 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 -2.2743 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 -1.9173 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -1.0523 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -6.0164 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 -6.6186 -2.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -8.3289 -2.6347 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -8.1146 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 -6.7620 -0.9522 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -6.5404 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -7.7425 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 -8.6913 -0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -7.9732 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 -7.0382 2.4646 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 -0.2232 -4.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -1.7504 -4.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 -1.4217 -5.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 -3.0089 -4.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -1.4816 -4.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 -2.1683 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 -1.7644 -2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 -3.3632 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -4.4008 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -4.3841 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -0.3703 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 -0.3771 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 1.8982 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5457 1.8914 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 1.8768 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7507 -1.7285 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 -2.1448 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -3.3336 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 -2.9645 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -1.6157 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 -0.0051 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 -1.3538 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2837 -1.1819 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 -6.1802 -3.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -5.5853 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 -9.2214 2.0631 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 27 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03868952 $$$$ ZINC03868953 -OEChem-08230709463D 55 57 0 1 0 0 0 0 0999 V2000 0.1939 2.8064 4.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 3.1926 3.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 1.9439 2.5066 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2372 1.4511 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 0.9840 3.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 2.3406 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 2.9788 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6365 3.3501 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 3.0692 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 2.4264 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 2.0583 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.0031 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -0.5328 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 2.1225 -2.5019 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1197 1.6154 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 3.4283 -3.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 1.2202 -3.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -0.1331 -2.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9453 4.0390 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 4.7929 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 5.3793 -0.5968 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0022 4.5661 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 3.9010 1.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8217 3.2475 2.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0057 3.5354 2.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7083 4.3526 2.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 3.0487 4.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 2.3183 4.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 3.6960 5.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 2.3632 4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7807 2.0848 5.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 3.6357 3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 3.9141 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 0.0944 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 1.4768 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 0.6971 4.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 3.1947 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 3.3546 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 -0.3253 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5432 -0.3925 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -1.6219 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -0.2106 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -0.1433 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 3.9355 -3.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 3.2086 -4.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 4.0712 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 1.0728 -4.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 1.6888 -3.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 -0.7760 -3.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 0.0143 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -0.6018 -2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7468 4.9926 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 2.6212 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6494 3.4130 4.6812 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 27 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03868953 $$$$ ZINC03868954 -OEChem-08230709463D 55 57 0 1 0 0 0 0 0999 V2000 0.6839 -2.1677 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 -0.6408 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 -0.0840 0.0482 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9934 -0.4548 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 1.4446 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 -0.5284 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -0.1710 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -0.5872 -2.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 -1.3551 -3.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -1.7039 -3.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -1.2923 -2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 -1.6379 -1.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 -0.7400 -2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 -1.2929 -2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -2.5326 -4.3249 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1017 -2.7064 -3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -3.8742 -4.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 -1.7883 -5.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 -2.5703 -6.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 -0.2103 -2.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 -0.1878 -4.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2506 0.3167 -3.8723 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 0.4521 -2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 0.1121 -1.7999 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 0.2021 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 0.5854 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8641 0.7301 -1.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 0.8044 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5515 0.6423 2.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -2.5609 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -2.5644 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 -2.4657 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 -0.3428 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -0.2476 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 1.8155 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 1.8413 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 1.7661 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 0.4268 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 -1.6753 -4.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 0.2342 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -0.6355 -3.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7796 -2.2671 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 -1.3975 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 -0.6081 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 -4.4736 -5.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -3.7003 -4.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 -4.4044 -3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -0.7966 -5.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -1.6927 -6.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -3.5620 -6.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 -2.6659 -6.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 -2.0400 -7.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0444 -0.4146 -5.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9354 0.0040 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6370 1.1849 1.7898 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 27 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03868954 $$$$ ZINC03868955 -OEChem-08230709463D 55 57 0 1 0 0 0 0 0999 V2000 5.3170 -1.0521 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -1.9171 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 -1.7352 -0.0268 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6578 -0.6760 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -2.2741 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 -2.4899 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 -3.8556 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -4.5527 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -3.8647 -2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -2.5001 -2.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -1.8102 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -0.4649 -1.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 -0.0044 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 1.5255 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -1.7564 -2.6392 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2769 -0.6955 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 -2.3025 -2.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -1.9445 -4.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -1.2879 -4.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -6.0164 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -6.6185 -2.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 -8.3289 -2.6350 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -8.1146 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 -6.7620 -0.9523 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 -6.5404 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -7.7426 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 -8.6913 -0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 -7.9733 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 -7.0383 2.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 -0.0049 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -1.3537 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2833 -1.1817 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 -2.9643 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -1.6155 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 -1.7283 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 -2.1446 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 -3.3334 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 -4.3843 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -4.4006 -2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -0.3703 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 -0.3771 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 1.8982 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5457 1.8914 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 1.8768 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 -2.1685 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -1.7646 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 -3.3634 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -3.0091 -4.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2692 -1.4818 -4.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 -0.2234 -4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 -1.7506 -4.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -1.4219 -5.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 -6.1802 -3.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 -5.5853 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 -9.2214 2.0630 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 27 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03868955 $$$$ ZINC03871916 -OEChem-08230709463D 54 57 0 0 0 0 0 0 0999 V2000 -6.1428 7.5118 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 8.2130 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1437 9.7015 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 10.3447 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 9.8477 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 8.3439 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8350 7.5921 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 6.2067 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 5.5705 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 6.3261 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 7.7150 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 5.6589 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 6.1226 -0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 4.4279 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 3.9847 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 2.8605 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 2.1143 2.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 0.9461 3.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 0.2368 3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 0.6793 2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 1.8074 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 2.5502 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 3.7184 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -0.9945 3.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 -1.3811 4.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 10.4393 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 10.3034 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7440 8.0383 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1401 7.9450 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1892 6.4488 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 7.6422 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9109 9.8301 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1026 10.1688 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 11.4295 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 10.0591 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6689 5.6228 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 4.4937 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 8.3045 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 4.5486 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 2.5351 3.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 0.6020 3.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 0.1148 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 2.1350 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 4.0620 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 10.1026 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 11.5275 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1946 10.1092 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 9.8761 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 11.3912 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 9.9674 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0836 8.5448 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7892 6.9768 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7432 8.4689 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -1.6882 3.8265 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03871916 $$$$ ZINC03885063 -OEChem-08230709463D 54 57 0 0 0 0 0 0 0999 V2000 -0.7920 -1.4547 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 -0.1988 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 0.9830 1.4883 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 1.6762 2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 2.7620 1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 1.4479 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 0.7915 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4961 1.2447 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 2.3731 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 3.0333 2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 2.5706 2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2743 2.8646 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9581 2.7349 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2781 2.2547 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7682 3.1305 -2.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2680 2.9239 -2.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0208 3.1610 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3988 3.0625 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0648 3.2550 1.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3618 3.5590 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0400 3.7539 2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3646 4.0666 2.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0654 4.1974 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 4.0139 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0810 3.6914 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3705 3.4809 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0649 3.6034 -2.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1069 4.6765 -3.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -2.3340 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -1.3907 2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 -1.5341 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -0.1194 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 -0.2628 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 2.1332 3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 0.9614 2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 3.2777 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 2.3050 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 3.4768 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -0.0769 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 0.7323 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 3.9045 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 3.0799 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7409 3.3294 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1971 2.3487 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5437 1.2150 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2421 2.8564 -3.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5722 4.1770 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4473 1.9026 -2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6279 3.6177 -3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5116 3.6553 3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8808 4.2155 3.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1160 4.4469 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9947 4.1175 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6512 2.5248 -3.2702 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03885063 $$$$ ZINC03885957 -OEChem-08230709463D 57 60 0 1 0 0 0 0 0999 V2000 -1.6766 2.6651 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 2.4776 2.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 1.6713 3.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 0.2120 3.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 -0.3892 1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 2.2924 3.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6228 3.6781 3.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 4.2958 3.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 3.5276 4.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 2.1344 4.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 1.5247 3.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 4.1835 4.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 5.3166 4.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 5.8419 2.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 6.3005 1.9062 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5576 5.4743 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6557 7.4681 2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 7.1150 3.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 6.0880 4.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1475 5.7863 5.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1854 6.4258 6.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6727 6.0796 7.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7358 6.7509 8.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3539 7.7793 7.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9086 8.1422 6.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8180 7.4740 5.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3034 7.8306 4.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9202 8.9132 3.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8266 8.6618 2.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 6.7462 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 1.6911 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 3.1727 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 3.2651 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 3.4517 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 1.9700 2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 -0.1705 3.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 -0.0628 3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -0.1143 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 -1.4749 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 -0.0067 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 4.2702 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 5.3717 3.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 1.5379 4.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 0.4491 4.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 3.7551 5.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 5.0510 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 6.6853 3.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9912 8.3260 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4756 7.7305 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2044 5.2851 8.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1061 6.4820 9.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1963 8.2955 7.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3952 8.9412 5.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 7.0726 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 5.9121 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 7.5714 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4770 10.1790 3.6701 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC03885957 $$$$ ZINC03896000 -OEChem-08230709463D 61 62 0 1 0 0 0 0 0999 V2000 -2.1243 16.0096 2.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 14.4798 2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 13.9870 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 12.4572 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 11.9645 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 10.4346 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 9.9408 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 8.4110 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 7.9045 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 8.3984 1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 9.9282 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 6.3977 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 5.7254 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 4.3460 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 3.6288 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 4.3132 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 5.6927 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 2.1505 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 1.5571 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4608 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8543 -0.3591 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -0.5351 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 -0.1415 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 -2.0597 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -0.4971 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 0.2940 -2.3285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 16.3864 2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 16.3717 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 16.3607 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1231 14.1030 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 14.1177 3.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 14.3638 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7275 14.3491 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 12.0804 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 12.0951 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 12.3412 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 12.3265 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 10.0574 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 10.3181 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 10.3016 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 8.0591 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 8.0337 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 8.2818 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 8.0211 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 8.0376 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 10.3055 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 10.2800 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 6.2816 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 3.8224 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 3.7641 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 6.2235 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 1.9343 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -0.1076 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 -0.5690 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 -0.5198 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 0.9446 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 -2.3400 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.4380 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 -2.4871 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 -1.8150 -1.6690 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 2 0 0 0 0 26 61 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03896000 $$$$ ZINC03896216 -OEChem-08230709463D 52 53 0 0 0 0 0 0 0999 V2000 9.3246 -3.2853 -2.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3540 -2.7824 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4008 -1.2531 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4302 -0.7502 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4749 0.7141 -0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7654 1.4076 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2284 1.6422 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5762 2.3664 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0392 2.6010 2.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2917 1.4463 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3365 2.8380 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1730 3.5633 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 2.9025 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 1.5029 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0662 0.7853 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 3.6194 -0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 3.0088 -0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 3.7270 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 5.1223 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 5.8430 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 5.1918 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 3.8131 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 3.0647 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 1.5909 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 0.9431 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2913 -4.3748 -2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4413 -2.8926 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2203 -2.9469 -3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2374 -3.1751 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -3.1208 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5174 -0.8604 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2965 -0.9147 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3135 -1.1429 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5345 -1.0886 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5017 0.7980 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6593 2.3659 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4921 2.2517 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3345 0.6838 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3125 1.7568 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4701 3.3247 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9993 3.1169 2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3029 3.2105 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1453 1.6426 3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2890 3.3469 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2086 4.6427 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 0.9894 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 -0.2943 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 5.6376 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 6.9225 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 5.7675 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 3.3136 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 M CHG 1 52 -1 M END > ZINC03896216 $$$$ ZINC03917395 -OEChem-08230709463D 58 61 0 1 0 0 0 0 0999 V2000 -3.7461 13.0367 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 11.7772 -1.1788 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1486 11.7597 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8515 11.6767 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1259 10.1969 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3231 9.4981 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3406 8.1325 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1443 7.4474 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 8.1554 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 9.5246 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7856 10.5074 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 9.9456 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3521 10.8194 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1522 5.9859 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0383 5.3532 0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 3.9903 0.3753 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 3.3060 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8848 1.9508 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 1.2725 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 1.9426 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 3.3048 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 3.9762 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 1.2164 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 0.0341 1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4532 5.2266 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4941 3.9438 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2112 5.2020 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6559 12.2363 -2.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1961 12.4292 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9178 13.0166 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 13.0724 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2234 13.9184 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2477 10.0280 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2759 7.5934 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 7.6322 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 10.6930 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 9.0502 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 9.6934 -2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 11.1128 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 9.9335 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 11.6341 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 3.5245 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.4339 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 0.2217 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 3.8260 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 5.0269 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0436 5.2511 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 3.6490 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1118 3.1245 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3004 5.2098 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7691 5.7352 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7208 12.1138 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4289 13.2952 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3910 11.6987 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6552 11.9859 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9104 13.4760 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2683 12.3618 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 1.8621 1.0332 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03917395 $$$$ ZINC03917397 -OEChem-08230709463D 54 56 0 0 0 0 0 0 0999 V2000 -3.6781 3.3261 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 4.0988 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2505 3.4663 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 2.0655 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3889 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 2.1046 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 1.4397 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 0.0411 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 -0.6747 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 -0.6768 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 -1.8919 -0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 5.5731 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 6.2599 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6268 7.6358 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 8.3510 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 7.6799 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2128 6.2938 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 8.3944 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 9.8514 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 10.4723 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 9.8554 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6174 10.2980 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 10.3371 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 8.3460 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 7.6958 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 3.1342 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 3.9067 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 2.3785 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0626 1.5682 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 3.1845 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 1.9951 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 -1.7546 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -0.5562 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 5.7140 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 8.1667 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 5.7688 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 10.3942 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 9.8972 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 10.2620 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 11.5502 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 11.3850 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 9.8596 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 9.9649 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 10.0319 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8225 9.8988 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 11.4239 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 7.3075 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 8.8621 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 8.8340 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 7.7192 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 8.2100 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 6.6607 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8433 0.0142 -0.0426 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 54 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03917397 $$$$ ZINC03928620 -OEChem-08230709463D 54 58 0 0 0 0 0 0 0999 V2000 0.0736 -9.5204 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 -8.8539 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 -7.4958 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -6.8202 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -5.4431 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -4.7247 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -5.4091 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -6.7868 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 -7.5257 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -8.3980 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 -9.1482 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3908 -8.1410 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 -7.2687 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 -6.5186 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4141 -8.1537 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2623 -9.1608 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3415 -10.0332 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 -8.4107 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -3.2929 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -2.1190 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 -0.6871 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3611 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 2.0771 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 1.3949 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 0.0298 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 3.5515 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 4.1443 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2314 -10.5989 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 -9.2402 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 -9.2306 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -7.3759 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -4.9190 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 -4.8587 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -9.1155 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -7.7675 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 -9.7696 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3179 -7.5106 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3408 -8.6755 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1322 -6.5512 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 -5.8881 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 -5.8971 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3640 -8.6882 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3577 -7.5323 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 -9.7913 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -10.7506 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2914 -10.5676 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 -7.7892 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -9.1282 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.5568 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.8882 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 1.9482 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -0.4968 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 4.2416 0.0022 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 3 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03928620 $$$$ ZINC03931932 -OEChem-08230709463D 51 53 0 0 0 0 0 0 0999 V2000 2.4260 -5.8151 -2.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 -6.5018 -3.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 -6.1878 -4.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5482 -5.1858 -4.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 -4.4991 -3.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 -4.8121 -2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -4.0752 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4696 -2.6823 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -2.0012 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 -2.6969 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -4.0789 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 -4.7754 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 -6.1338 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 -6.7811 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -8.2980 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 -8.7431 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 -10.2599 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 -10.9505 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -10.5055 2.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 -8.9886 2.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -0.4944 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 2.1211 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -6.8623 -6.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -6.0571 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 -7.2818 -4.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 -4.9440 -5.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -3.7194 -3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4534 -2.1360 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 -2.1575 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -4.6164 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 -6.4750 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -6.5004 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -8.5696 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 -8.4715 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 -8.2511 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 -10.5315 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -10.5770 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 -12.0312 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 -10.6789 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 -10.7770 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -10.9974 3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 -8.6715 2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -8.7170 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 -0.1193 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 -0.1289 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -0.3791 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 -0.3696 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -6.4621 -6.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 2.1580 0.0194 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 25 50 1 0 0 0 0 M CHG 1 51 -1 M END > ZINC03931932 $$$$ ZINC03932199 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -6.2657 3.8017 -6.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0994 3.3996 -5.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7183 4.6299 -4.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 4.2278 -3.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 5.4395 -2.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0272 6.6286 -2.7678 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 7.5446 -1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 8.8677 -2.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 9.7006 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 10.3613 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6306 6.7818 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9578 5.4073 -0.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 4.2419 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4728 4.0221 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3094 3.2629 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6228 3.0582 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1062 3.6184 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2597 4.3871 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9467 4.5801 1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5157 3.4027 1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5522 3.7677 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8640 3.5707 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1598 3.0096 2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1471 2.6414 3.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8147 2.8333 2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7272 2.4419 3.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6266 2.1771 3.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2383 6.8778 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 6.5548 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 7.2106 1.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 7.3404 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0508 4.5531 -6.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3276 4.2131 -7.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5372 2.9252 -7.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 2.6482 -5.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0375 2.9882 -4.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5034 5.3813 -4.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 5.0413 -4.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8317 3.5384 -2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4901 3.8164 -2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 9.2933 -3.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 4.4153 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 3.3604 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9337 2.8293 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2750 2.4656 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6297 4.8268 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2888 5.1716 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3300 4.2054 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6651 3.8557 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1898 2.8600 2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3850 2.2052 4.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 6.1397 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 7.8839 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 6.9915 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5849 5.4773 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 8.1964 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 6.5813 2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8192 8.3877 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5277 6.7612 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9544 2.3781 5.0286 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 3 0 0 0 0 11 31 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03932199 $$$$ ZINC03932199 -OEChem-08230709463D 60 63 0 1 0 0 0 0 0999 V2000 -6.1084 0.5532 -2.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0207 1.7753 -2.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6397 3.0056 -2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 4.2278 -3.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 5.4395 -2.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 6.6285 -2.7679 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6908 7.5446 -1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4573 8.8667 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 9.6998 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 10.3606 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 6.7818 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9578 5.4073 -0.9170 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.0395 4.2419 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4728 4.0221 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3094 3.2629 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6228 3.0582 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1062 3.6184 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2597 4.3871 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9467 4.5801 1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5157 3.4027 1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5522 3.7677 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8640 3.5707 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1598 3.0096 2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1471 2.6414 3.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8147 2.8333 2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7272 2.4419 3.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6266 2.1771 3.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 6.8777 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 6.5548 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 7.2109 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6047 7.3407 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1424 0.3860 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 0.7260 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3799 -0.3234 -2.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9868 1.9425 -3.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2636 1.6025 -3.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6737 2.8384 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3968 3.1785 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0363 9.3806 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6705 4.5143 -4.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5345 9.2914 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 4.4153 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 3.3604 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9337 2.8293 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2750 2.4656 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6297 4.8268 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2888 5.1716 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3300 4.2054 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6651 3.8557 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1898 2.8600 2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3850 2.2052 4.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5619 6.1394 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 7.8837 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 6.9914 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 5.4773 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 8.1967 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 6.5817 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 8.3880 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 6.7616 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9544 2.3781 5.0286 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 40 1 0 0 0 0 4 5 2 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 39 1 0 0 0 0 9 10 3 0 0 0 0 11 31 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03932199 $$$$ ZINC03932199 -OEChem-08230709463D 60 63 0 1 0 0 0 0 0999 V2000 -6.2657 3.8017 -6.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0994 3.3996 -5.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7183 4.6299 -4.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 4.2278 -3.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 5.4395 -2.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 6.6285 -2.7679 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6908 7.5446 -1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4573 8.8667 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 9.6998 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 10.3606 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 6.7818 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9578 5.4073 -0.9170 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.0395 4.2419 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4728 4.0221 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3094 3.2629 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6228 3.0582 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1062 3.6184 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2597 4.3871 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9467 4.5801 1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5157 3.4027 1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5522 3.7677 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8640 3.5707 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1598 3.0096 2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1471 2.6414 3.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8147 2.8333 2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7272 2.4419 3.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6266 2.1771 3.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 6.8777 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 6.5548 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 7.2109 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6047 7.3407 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0508 4.5531 -6.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3276 4.2131 -7.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5372 2.9252 -7.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 2.6482 -5.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0375 2.9882 -4.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5034 5.3813 -4.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 5.0413 -4.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0363 9.3806 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6145 3.3571 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5345 9.2914 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 4.4153 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 3.3604 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9337 2.8293 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2750 2.4656 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6297 4.8268 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2888 5.1716 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3300 4.2054 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6651 3.8557 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1898 2.8600 2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3850 2.2052 4.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5619 6.1394 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 7.8837 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 6.9914 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 5.4773 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 8.1967 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 6.5817 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 8.3880 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 6.7616 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9544 2.3781 5.0286 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 40 1 0 0 0 0 4 5 2 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 39 1 0 0 0 0 9 10 3 0 0 0 0 11 31 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03932199 $$$$ ZINC03938871 -OEChem-08230709463D 60 62 0 1 0 0 0 0 0999 V2000 -3.1523 -3.1184 4.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 -3.9258 3.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3586 -4.7888 2.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 -4.8261 4.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 -2.9841 2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 -1.6215 2.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -0.7496 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -1.2634 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 -2.6276 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 -3.4901 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 -4.8344 1.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -3.1833 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -2.0306 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 -4.0262 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 -4.0571 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 0.7091 2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 1.4897 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 0.9154 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 1.2916 0.3048 N 0 0 1 0 0 0 0 0 0 0 0 0 1.6985 2.6474 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 3.0402 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 4.3497 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 5.3045 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 4.9373 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 3.6168 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 3.2547 1.8657 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 0.6795 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0589 1.2880 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7552 2.0947 1.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 -2.4770 3.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 -3.7994 5.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -2.5035 5.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 -5.3640 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 -5.4699 3.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 -4.1474 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 -4.2112 4.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 -5.5071 4.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 -5.4013 3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -1.2288 3.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 -0.5931 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 -5.2104 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -1.4585 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -2.4311 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -1.3809 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -4.8474 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 -4.4281 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 -3.4036 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -3.4566 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 -4.4590 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 -4.8784 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 1.1471 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -0.1708 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 1.3222 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 2.3030 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 4.6318 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9141 6.3303 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 5.6811 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 -0.3938 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 0.8586 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 0.9339 0.7129 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03938871 $$$$ ZINC03942273 -OEChem-08230709463D 57 60 0 1 0 0 0 0 0999 V2000 -1.3424 3.8921 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 2.4711 -0.6613 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1631 2.5355 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1199 3.4847 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3411 3.0107 0.7250 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8135 2.0297 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2591 3.9294 1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2839 4.5534 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1612 5.3993 1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0195 5.6305 2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9890 5.0058 3.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 4.1603 2.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9995 3.5436 3.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 2.3886 2.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 2.8592 1.4801 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4917 3.8155 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1852 1.8403 0.7246 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7308 0.9033 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 1.6006 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 1.6046 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 1.3519 -2.4361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 0.5072 -2.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 0.3124 -4.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 1.6621 -4.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 -0.6116 -4.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 -0.3220 -4.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9561 6.5307 3.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8289 6.7287 4.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 4.3006 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 4.5181 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 3.8699 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 2.9209 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 1.5417 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0768 3.5128 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6905 4.4865 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3930 4.3728 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9534 5.8812 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8767 5.1814 4.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 4.3048 3.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4119 3.1710 4.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 1.5374 2.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 2.1017 3.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 0.8441 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 2.5305 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 1.4727 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 2.1140 -4.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 1.5135 -5.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 2.3203 -4.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 -1.5731 -3.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -0.7602 -5.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 -0.1596 -4.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 0.3362 -4.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 -0.4706 -5.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -1.2835 -4.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9514 7.1320 2.8116 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC03942273 $$$$ ZINC03948760 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 -1.8098 -1.9317 3.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -1.5336 2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.3772 1.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 0.1673 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -0.4635 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 0.0886 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 1.2742 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 1.9000 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 1.3584 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 2.0327 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 1.4982 0.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 -0.5824 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8103 -1.8747 -0.3253 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 -2.5791 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1248 -1.7626 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -0.3613 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 0.2145 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0057 1.5008 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1848 2.2297 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3589 1.6452 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3444 0.3541 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5225 2.3458 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6866 1.6915 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8900 2.6294 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9702 3.4746 0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 3.3932 1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 2.3858 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 2.8393 3.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 4.7523 1.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 -2.8358 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8797 -3.9198 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -2.7921 3.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.0970 3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5909 -2.1897 2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -2.3683 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -1.2756 3.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 0.0082 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 -1.3797 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 1.6979 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 2.8159 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1047 -2.2274 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 -1.7301 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2577 -0.0901 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8755 0.7859 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5283 1.4297 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0482 2.8911 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7779 2.1302 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7011 3.5349 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 1.8165 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 2.8917 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 3.5071 3.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 2.7653 3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 1.8509 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 5.0998 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 4.6546 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7912 5.4708 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -3.4436 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 -3.3620 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7337 -1.8848 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -3.7447 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 -4.4508 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -4.5191 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 3.2420 -0.4128 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 63 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 27 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC03948760 $$$$ ZINC03948766 -OEChem-08230709463D 64 67 0 0 0 0 0 0 0999 V2000 -0.5893 2.1294 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 1.5052 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 1.9584 1.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 1.4945 2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 0.6208 2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 0.1454 3.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 0.5390 4.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 1.4084 4.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 1.9048 3.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 2.7626 3.8829 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 2.4087 5.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 2.0024 5.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 1.2290 5.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 3.6106 5.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 0.0077 6.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -0.4931 6.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 -0.5263 4.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 -0.7973 3.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 0.8203 4.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 -1.6302 5.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 0.0459 7.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 0.7483 8.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 0.7838 9.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 0.1163 9.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -0.5861 8.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 -0.6251 7.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 0.1539 10.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 0.9905 12.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 0.7798 10.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -1.2488 11.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -2.1833 10.8761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 1.8337 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5185 3.2154 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 1.7836 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 0.4191 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 1.8008 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 0.3135 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 1.2561 6.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 2.8733 6.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 0.8885 6.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 1.5432 4.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 0.4147 4.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 4.4583 5.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 3.8720 5.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 3.3577 6.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 -1.8256 3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 -0.6461 2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 1.0053 5.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 0.8015 3.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 1.6135 4.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 -2.5910 5.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 -1.6598 4.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 -1.4261 5.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 1.2664 8.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 1.3308 10.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -1.1053 8.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -1.1743 6.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 2.0051 11.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 1.0177 12.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 0.5446 12.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4184 0.1838 9.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4721 0.8070 11.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 1.7944 10.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3976 -1.4602 12.6114 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 2 0 0 0 0 30 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03948766 $$$$ ZINC03949848 -OEChem-08230709463D 64 65 0 1 0 0 0 0 0999 V2000 -5.8563 -2.9697 10.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 -2.2546 9.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5293 -2.2933 8.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 -1.5782 7.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2024 -1.6170 6.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 -0.9018 5.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 -0.9406 3.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2353 -0.2395 3.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0557 -2.3955 3.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 -0.2362 2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -0.1439 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 0.5047 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 1.0601 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 0.9611 2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 0.3166 3.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 1.4993 2.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 1.7650 0.0182 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7785 1.7300 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 1.7118 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 3.2073 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 3.8537 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 3.2239 0.4538 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9147 3.2665 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 3.9705 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0784 4.5524 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 4.0477 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 0.9116 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -0.3020 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 0.5948 -0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8251 -2.4703 10.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 -4.0062 10.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4241 -2.9421 11.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 -2.7540 9.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7943 -1.2181 10.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4981 -1.7939 8.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6577 -3.3298 8.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 -2.0776 7.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 -0.5417 7.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1712 -1.1175 6.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -2.6535 5.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 -1.4013 5.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1404 0.1347 5.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6675 -0.2671 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9004 -0.7490 4.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1069 0.7970 4.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0869 -2.8950 3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7208 -2.9050 3.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4878 -2.4231 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2218 -0.5764 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 0.2431 4.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 2.4182 3.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 3.5360 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 3.5108 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 4.9258 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 3.6757 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 4.4971 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0015 5.0875 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 3.2046 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 4.9800 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 4.0143 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -0.1414 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 1.5236 -0.0337 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 64 1 0 0 0 0 30 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03949848 $$$$ ZINC03950525 -OEChem-08230709463D 67 69 0 1 0 0 0 0 0999 V2000 1.8976 -3.8325 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 -3.2777 2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 -1.9997 2.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 -1.3241 4.2289 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3341 0.0813 4.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 0.6939 5.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 -0.1420 6.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 -1.5912 6.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -2.1866 5.1715 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5719 -2.3163 4.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 -3.5877 5.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -4.2475 3.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -1.6782 7.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -2.3910 7.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -1.2241 4.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 -1.1676 1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -1.0289 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -0.3029 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 -0.9815 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4677 -0.2619 -2.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -0.8557 -3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -1.7612 -4.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -2.3110 -5.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -1.9387 -5.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -1.0329 -4.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 -0.4844 -3.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 0.4125 -2.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 -3.2807 -6.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 -3.6028 -6.2284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 1.2037 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 -3.8175 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 -4.8580 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -3.2227 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 0.0393 3.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 0.7125 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 1.7041 5.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 0.7795 5.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 -0.1315 6.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 0.2983 7.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 -3.5630 5.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -4.1916 5.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 -5.0761 3.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -4.6385 3.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 -2.7236 7.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 -1.2299 8.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 -1.1431 7.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 -2.3242 6.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 -1.9767 8.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7217 -3.4354 7.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -2.2213 4.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -0.6073 5.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 -0.7722 3.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -1.6515 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -0.1795 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -0.4650 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 -2.0192 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -2.0567 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -0.3689 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 0.7951 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -2.0459 -4.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 -2.3615 -5.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 -0.7447 -4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 0.0126 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 1.5626 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 1.5508 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 1.5875 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 -3.8096 -7.0202 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 12 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 67 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03950525 $$$$ ZINC03952051 -OEChem-08230709463D 57 63 0 0 0 0 0 0 0999 V2000 -0.0087 3.8799 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 3.1928 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 1.7886 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2334 1.7652 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 3.1844 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 3.8745 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 3.1603 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 1.7531 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 1.0685 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 3.8812 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9447 5.0960 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 1.0635 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 1.7746 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 1.0990 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 -0.2878 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -1.0038 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -0.3303 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 -2.3379 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 -2.4292 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 -1.1744 -0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 1.8702 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9583 1.5183 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2728 2.3012 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9729 3.8015 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 4.1533 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 3.3705 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9968 3.7878 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2967 2.2875 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0919 1.9357 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9822 1.5046 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 4.9599 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 3.7331 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 4.9544 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 1.2115 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4635 -0.0115 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 2.8545 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 -0.8837 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4140 -2.5375 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8564 -3.2605 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1719 0.4494 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 1.7787 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8393 2.0505 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3893 4.0619 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9094 4.3592 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 5.2222 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2796 3.6309 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 3.6211 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9333 4.3456 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4303 4.0385 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8802 2.0271 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3055 0.8668 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0284 2.4934 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4156 1.7553 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 0.4358 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0864 3.1921 0.0751 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 57 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 30 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC03952051 $$$$ ZINC03952976 -OEChem-08230709463D 55 58 0 1 0 0 0 0 0999 V2000 -0.6535 7.6640 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 7.0356 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 5.6116 1.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 4.8961 2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 5.5558 3.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 4.8302 4.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 3.4324 4.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 2.7695 3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 3.5033 2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 2.8640 1.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 1.4353 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 0.8993 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 2.6878 5.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 3.2792 6.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3837 4.6563 6.1209 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1701 4.6549 5.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 5.5105 5.5938 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6018 6.4982 5.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 5.6261 6.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 6.2507 7.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 5.3588 8.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 5.2552 7.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 1.2867 5.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 0.4017 6.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -0.9021 6.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -1.3351 6.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 -0.4471 5.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 0.8549 5.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 -2.7324 6.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 -3.1087 6.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 7.3514 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 7.3380 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 8.7501 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 7.3481 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 7.3615 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 6.6352 3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 1.6900 3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 1.0746 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 1.0881 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -0.1905 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 1.2600 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1162 1.2465 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 6.2535 6.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 4.6336 6.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1241 7.2390 7.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 6.3393 8.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 5.7938 9.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 4.3651 8.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 6.2489 7.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7529 4.6174 7.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5497 0.7379 6.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8603 -1.5882 7.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 -0.7813 5.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 1.5416 4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -3.5886 7.0724 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03952976 $$$$ ZINC03976960 -OEChem-08230709463D 58 60 0 0 0 0 0 0 0999 V2000 1.0847 3.4834 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 1.9824 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 1.2406 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 -0.1407 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -0.7775 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 -0.0360 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 1.3457 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5318 2.0758 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 1.3501 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9187 2.3334 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6884 0.4496 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 0.5030 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 0.5192 -2.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -0.8708 -0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 -2.2888 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 -2.9251 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 -3.1680 -1.8096 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1137 -3.7434 -1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 -3.8076 -0.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 -3.3425 0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2056 -4.2090 -2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 -4.0703 -3.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1047 -4.5085 -4.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2429 -5.0760 -3.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3671 -5.2118 -2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3545 -4.7810 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3520 -5.5478 -4.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6389 -4.7903 -4.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9681 -5.2847 -6.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5751 -7.0474 -4.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 3.7668 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 3.9246 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 3.8446 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9618 1.7368 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -1.8532 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 -0.5317 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8095 2.8866 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 1.7840 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9149 3.0302 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 -0.1601 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 -0.1989 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 1.0663 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 -2.5313 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 -2.6678 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 -3.6235 -4.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0130 -4.4045 -5.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2581 -5.6553 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4528 -4.8868 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4800 -3.7219 -4.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4411 -5.1315 -5.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9124 -4.9777 -3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0513 -5.8244 -6.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7703 -5.6260 -6.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8091 -4.2164 -6.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8486 -7.2348 -3.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3773 -7.3886 -5.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6583 -7.5871 -4.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 -0.2694 -1.2552 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 58 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03976960 $$$$ ZINC03980015 -OEChem-08230709463D 53 55 0 0 0 0 0 0 0999 V2000 -0.8518 3.7991 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 3.2052 -0.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 4.0094 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 1.8723 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 1.1083 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -0.2092 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -0.7682 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 -0.0105 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 1.3076 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -2.2065 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 -2.3882 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 -1.6752 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 -1.8330 2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 -2.7227 3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -3.4429 3.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 -3.2715 2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -2.9007 4.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 -3.6751 5.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 -2.5734 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 -1.7512 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 -2.0869 -3.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 -3.2466 -3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 -4.0675 -3.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -3.7286 -1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -3.5866 -4.9087 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 -4.8698 -5.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 -2.6600 -5.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9233 3.6514 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 4.8663 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 3.3214 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 4.0610 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 5.0156 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 3.5501 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 1.5454 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -0.8038 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 -0.4502 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 1.8986 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -2.8501 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -0.9904 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 -1.2726 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -4.1324 3.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -3.8277 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1687 -0.8474 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2521 -1.4466 -3.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 -4.9697 -3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7684 -4.3666 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 -4.7492 -6.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 -5.2076 -6.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -5.6073 -4.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 -1.8029 -4.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 -3.1683 -5.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 -2.3195 -6.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 -2.2043 4.3108 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 38 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03980015 $$$$ ZINC03990465 -OEChem-08230709463D 53 57 0 0 0 0 0 0 0999 V2000 -3.6603 -1.0928 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 -0.3940 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5041 1.0019 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 1.6868 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8967 0.9922 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8816 -0.4079 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1457 -1.1576 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3233 -0.4959 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5801 -1.2413 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5660 -2.4576 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 1.7577 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 1.7819 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 3.1708 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 3.8525 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 3.1523 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 5.3594 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 5.8553 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 7.3852 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 7.8964 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 7.4005 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 5.8706 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 7.9233 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 7.4122 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 7.9081 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 5.8823 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 3.8637 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 -2.1727 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -0.9218 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 2.7667 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8375 1.5224 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1332 -2.2375 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3358 0.5840 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 1.2547 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 3.6831 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 5.4911 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 5.4828 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 7.7385 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 7.5239 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 8.9863 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 7.7646 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 5.4981 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 5.5173 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 9.0133 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 7.5701 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 7.7847 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 7.5439 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 8.9980 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 5.5290 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 5.5181 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 4.0684 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7564 -0.5803 0.0493 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 53 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03990465 $$$$ ZINC03991014 -OEChem-08230709463D 55 57 0 0 0 0 0 0 0999 V2000 -4.1951 7.8896 2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 7.9869 3.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 7.8334 3.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 8.0166 4.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 7.9882 4.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 8.2061 6.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 8.4552 7.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 8.4869 6.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 8.2680 5.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 8.2367 4.5929 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 7.5385 1.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 6.0469 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 5.3529 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 3.9855 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 3.3087 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 4.0066 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 5.3746 2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 3.2736 2.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 3.8252 1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 3.4696 4.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 1.9636 1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -0.6201 0.9098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 3.2296 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3051 3.4119 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 3.7667 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 6.8584 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0434 8.5345 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7422 8.2056 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 7.7949 4.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 8.1838 6.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 8.6258 8.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 8.6810 7.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 7.9793 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 7.9631 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 5.8801 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 5.9190 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 2.2110 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 4.8878 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 3.2951 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 3.6856 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 3.0766 4.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 2.9395 4.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 4.5322 4.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.8801 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 1.8639 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 2.1704 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5605 4.4712 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0856 2.8652 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2193 3.0293 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 3.6369 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 3.2200 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 4.8259 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5827 -0.6618 -1.0138 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03991014 $$$$ ZINC03991534 -OEChem-08230709463D 57 60 0 1 0 0 0 0 0999 V2000 3.0829 3.8336 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 3.8826 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 5.3398 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 5.9663 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 5.3513 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 3.8474 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 3.1728 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 1.7842 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 1.7529 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 3.1327 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 0.9869 0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3531 1.6841 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5949 0.0964 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 -0.8685 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -1.9100 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 -1.1855 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 0.1046 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 0.4279 2.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 -0.7079 3.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9252 -1.6691 2.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -0.8408 4.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -2.0196 5.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -2.1523 6.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8844 -1.2098 7.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 5.8293 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 5.8004 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 3.1798 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 2.7949 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0447 4.3464 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 4.3247 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 5.3853 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 5.8799 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 7.0436 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 5.7598 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 1.2544 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 3.6610 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 0.7193 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -0.4728 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 -1.3725 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -0.3102 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -2.5797 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -2.4839 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 1.3770 2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -0.0045 5.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 -2.8559 4.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 5.4077 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 6.9174 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 5.5031 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 5.4536 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 6.8885 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1734 5.3790 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0215 3.2037 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 3.6907 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 2.1445 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 -3.3244 7.3262 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC03991534 $$$$ ZINC04116260 -OEChem-08230709463D 55 58 0 0 0 0 0 0 0999 V2000 -2.2866 2.0098 -7.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 0.8832 -7.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 1.1480 -6.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 1.9192 -6.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 0.9690 -7.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 0.6646 -5.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 0.9155 -4.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 0.4378 -2.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 -0.2940 -2.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -0.5498 -3.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1535 -0.0671 -4.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -0.7796 -1.1082 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -0.7984 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 -2.1918 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -2.1136 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -3.3062 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -3.2749 -2.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 -4.4429 -3.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 -5.6703 -2.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 -5.7366 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0531 -4.5537 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 -4.5938 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -3.4368 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -5.7903 1.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 -5.7578 2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 -0.3531 2.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -0.1825 3.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 1.8128 -7.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 2.0614 -5.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 2.9577 -7.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 0.8316 -8.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -0.0647 -6.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 2.6294 -7.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 2.4598 -6.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 1.5428 -7.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 0.2588 -6.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 0.4284 -8.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 1.4846 -4.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 0.6329 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 -1.1228 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 -0.2626 -5.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -2.3292 -3.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 -4.4162 -4.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0532 -6.5829 -3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 -6.6959 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 -3.4770 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -6.7768 3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 -5.2244 2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 -5.2473 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.8801 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 1.8639 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 1.8543 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 -0.1331 3.1438 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC04116260 $$$$ ZINC04226658 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 5.3952 2.0968 2.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 1.3259 1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 1.9262 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 3.3394 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 4.1211 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 3.5000 2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 4.3159 3.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 5.5284 3.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 3.9298 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 3.0897 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 1.7130 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 1.1811 0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 1.0301 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 2.1199 -2.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 3.4174 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 5.3060 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6404 5.8398 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 5.8119 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 4.8069 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 5.4919 2.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6318 5.2854 3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 6.6407 4.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 6.7967 5.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 8.1095 5.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 7.8295 4.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 8.4296 3.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 7.3511 2.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 7.2808 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 1.6262 3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.2495 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 5.1988 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 0.2068 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 0.6654 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 2.1122 -3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.9948 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 3.6915 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 4.2259 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 5.7473 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 5.2291 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 6.8037 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 5.5162 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 4.4381 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 3.9719 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 5.0602 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 6.5587 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 4.8046 4.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 4.6537 4.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6234 6.6972 5.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 7.4384 3.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 5.9619 5.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 6.8075 6.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 8.7905 6.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 8.5632 4.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 6.7528 4.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 8.2793 5.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 9.2467 3.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 8.8084 3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 6.3865 3.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 7.5975 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 7.6095 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 7.9286 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 3.7162 4.1013 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 62 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 28 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC04226658 $$$$ ZINC04252856 -OEChem-08230709463D 59 62 0 1 0 0 0 0 0999 V2000 7.0794 -1.0149 -2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7759 -0.4284 -1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 0.9599 -1.4511 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 1.7083 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 1.1333 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 1.8801 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 3.2077 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 3.7715 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1643 3.0254 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 3.6406 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 3.9991 0.6857 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8583 5.0646 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 3.4975 -0.0871 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5771 3.7294 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 4.1675 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 3.5077 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 2.0480 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 1.3428 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 2.0007 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 1.3293 -0.0974 O 0 3 0 0 0 0 0 0 0 0 0 0 -3.1282 1.3839 0.6749 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 -0.0745 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6125 -0.5578 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 4.2630 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 3.7310 2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 2.4780 2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 2.2300 3.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 3.2357 4.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 4.4931 4.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 4.7486 3.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 6.0911 2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 6.2759 1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4089 -0.4304 -3.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8447 -0.9841 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9131 -2.0478 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 -1.0129 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 -0.4592 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 1.3595 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 0.1094 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 4.7950 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1087 3.4693 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 3.1850 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 4.7126 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 5.2405 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 0.2656 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 1.1222 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 -0.3617 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -0.5280 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2671 -0.1043 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6493 -1.6429 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9432 -0.2706 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 4.5426 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 3.6308 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 5.1618 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 1.6886 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 1.2472 4.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 3.0356 5.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 5.2770 5.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 7.1102 3.5021 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 20 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 M CHG 2 20 1 59 -1 M END > ZINC04252856 $$$$ ZINC04252856 -OEChem-08230709463D 59 62 0 1 0 0 0 0 0999 V2000 7.0794 -1.0149 -2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7759 -0.4284 -1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 0.9599 -1.4511 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 1.7083 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 1.1333 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 1.8801 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 3.2077 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 3.7715 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1643 3.0254 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 3.6406 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 3.9991 0.6857 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8583 5.0646 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 3.4975 -0.0871 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5770 3.7294 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 4.1675 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 3.5077 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 2.0480 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 1.3428 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 2.0007 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 1.3293 -0.0974 O 0 3 0 0 0 0 0 0 0 0 0 0 -3.1282 1.3839 0.6749 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 2.1344 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5267 1.1642 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 4.2630 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 3.7310 2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 2.4780 2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 2.2300 3.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 3.2357 4.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 4.4931 4.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 4.7486 3.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 6.0911 2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 6.2759 1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4089 -0.4304 -3.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8447 -0.9841 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9131 -2.0478 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 -1.0129 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 -0.4592 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 1.3595 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 0.1094 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 4.7950 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1087 3.4693 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 3.1850 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 4.7126 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 5.2405 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 0.7406 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 1.1222 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 2.6760 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 2.8424 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3291 0.4563 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4360 1.7226 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 0.6226 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 4.5426 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 3.6308 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 5.1618 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 1.6886 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 1.2472 4.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 3.0356 5.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 5.2770 5.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 7.1102 3.5021 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 20 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 M CHG 2 20 1 59 -1 M END > ZINC04252856 $$$$ ZINC04252865 -OEChem-08230709463D 59 62 0 1 0 0 0 0 0999 V2000 -4.6040 6.4470 4.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9778 5.7219 3.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 5.8494 3.4381 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 5.2648 2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 4.5646 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 3.9797 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 4.1233 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 4.8141 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 5.3883 2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 6.1459 3.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 3.4911 -0.5994 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6395 4.0241 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 3.6232 -1.8780 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2615 4.5907 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 3.0001 -3.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 2.1824 -3.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 1.8349 -3.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 2.2587 -2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 3.0475 -1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 3.2797 -0.5655 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.1531 1.0889 -4.6405 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 0.7423 -4.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 -0.0853 -5.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 1.6064 -5.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 2.0384 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 1.1318 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 -0.2022 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 -0.6366 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 0.2589 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 1.6068 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 2.5718 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 3.7596 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 7.5016 4.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6889 6.3521 4.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 6.0041 5.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3425 6.1648 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 4.6673 3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 6.3398 4.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 4.4721 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 4.9100 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 7.1957 3.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 6.0628 4.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 5.7275 3.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 3.2249 -3.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 1.9748 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 1.2930 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 0.1616 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 1.6548 -4.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1037 -0.3432 -5.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 0.4954 -6.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -0.9979 -5.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 0.9622 -5.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 2.4165 -5.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 1.0239 -4.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 1.4634 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 -0.9077 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -1.6794 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -0.0816 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 2.1346 0.2389 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 20 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 M CHG 2 20 1 59 -1 M END > ZINC04252865 $$$$ ZINC04252865 -OEChem-08230709463D 59 62 0 1 0 0 0 0 0999 V2000 -4.6040 6.4470 4.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9778 5.7219 3.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 5.8494 3.4381 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 5.2648 2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 4.5646 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 3.9797 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 4.1233 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 4.8141 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 5.3883 2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 6.1459 3.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 3.4911 -0.5994 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6395 4.0241 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 3.6232 -1.8780 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2615 4.5908 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 3.0001 -3.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 2.1824 -3.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 1.8349 -3.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 2.2587 -2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 3.0475 -1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 3.2797 -0.5655 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.1531 1.0889 -4.6405 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 0.6404 -5.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 -0.1647 -6.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 1.6064 -5.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 2.0384 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 1.1318 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 -0.2022 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 -0.6366 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 0.2589 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 1.6068 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 2.5718 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 3.7596 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 7.5016 4.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6889 6.3521 4.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 6.0041 5.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3425 6.1648 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 4.6673 3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 6.3398 4.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 4.4721 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 4.9100 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 7.1957 3.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 6.0628 4.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 5.7275 3.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 3.2249 -3.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 2.7176 -2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 1.2930 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 1.5070 -6.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 0.0137 -5.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 -0.4984 -7.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 -1.0313 -6.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 0.4621 -7.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 0.9622 -5.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 2.4165 -5.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 1.0239 -4.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 1.4634 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 -0.9077 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -1.6794 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -0.0816 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 2.1346 0.2389 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 20 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 M CHG 2 20 1 59 -1 M END > ZINC04252865 $$$$ ZINC04272046 -OEChem-08230709463D 56 59 0 0 0 0 0 0 0999 V2000 -8.3462 6.2140 2.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9591 5.6365 1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0345 4.1737 1.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8909 3.4228 1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6801 4.0644 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 3.3195 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 1.9138 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 1.2816 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 2.0289 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2911 1.3475 1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 1.1186 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 1.8097 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.1050 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 1.7834 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 3.2447 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 3.9080 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 5.3693 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 5.7908 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 3.9523 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 3.2714 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 3.9459 0.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 1.0325 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -0.3547 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 -1.0883 1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 -2.4675 1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -3.1325 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 -2.4250 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7277 -1.0324 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -0.2715 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 0.9426 -1.6087 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0403 5.8989 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6963 5.8520 3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2901 7.3024 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2649 5.9516 2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6089 5.9985 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8825 3.7291 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 5.1430 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9187 0.2037 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8083 1.2106 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1198 0.3761 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9016 1.9630 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 0.0254 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 5.7305 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 5.7951 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 6.8781 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 5.4297 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 5.3650 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 5.0319 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 0.8785 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 1.6092 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 0.0666 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 -0.5772 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -3.0318 2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 -4.2118 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 -2.9513 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 -0.9236 -2.7761 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 21 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC04272046 $$$$