ZINC03832274 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.6098 -0.1493 0.7636 C 0 0 0 0 0 0 -2.9470 -1.2787 1.2793 C 0 0 0 0 0 0 -1.5835 -1.4954 1.0072 C 0 0 0 0 0 0 -0.8745 -0.5667 0.2044 C 0 0 0 0 0 0 -1.5553 0.5577 -0.3167 C 0 0 0 0 0 0 -2.9242 0.7901 -0.0402 C 0 0 0 0 0 0 -3.5817 1.8741 -0.5368 N 0 0 0 0 0 0 -4.5568 2.4282 0.2996 O 0 0 0 0 0 0 -2.8395 2.7669 -1.3202 O 0 0 0 0 0 0 0.5761 -0.7528 -0.1300 C 0 0 0 0 0 0 0.9764 -1.8056 -0.6210 O 0 0 0 0 0 0 1.3358 0.3246 0.1389 N 0 0 0 0 0 0 2.7309 0.5331 -0.0425 C 0 0 0 0 0 0 3.6537 -0.4682 -0.4142 C 0 0 0 0 0 0 5.0103 -0.1289 -0.5521 C 0 0 0 0 0 0 5.4829 1.1139 -0.3428 N 0 0 0 0 0 0 4.6074 2.0691 0.0172 C 0 0 0 0 0 0 3.2309 1.8307 0.1815 C 0 0 0 0 0 0 -0.8270 -2.8803 1.7158 Cl 0 0 0 0 0 0 -4.6545 -0.0092 0.9964 H 0 0 0 0 0 0 -3.4860 -1.9816 1.8975 H 0 0 0 0 0 0 -1.0079 1.2484 -0.9409 H 0 0 0 0 0 0 -5.3938 2.2328 -0.0953 H 0 0 0 0 0 0 -3.1399 2.6533 -2.2106 H 0 0 0 0 0 0 0.8268 1.1039 0.5225 H 0 0 0 0 0 0 3.3566 -1.4907 -0.5948 H 0 0 0 0 0 0 5.7357 -0.8770 -0.8363 H 0 0 0 0 0 0 5.0151 3.0558 0.1803 H 0 0 0 0 0 0 2.5868 2.6473 0.4722 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03832274 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -29.0942 > 0.00011123 > 1 $$$$ ZINC03832303 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.6624 2.2327 -0.8336 C 0 0 0 0 0 0 -1.0312 1.0643 -0.2424 N 0 0 0 0 0 0 0.3329 0.9331 -0.0085 C 0 0 0 0 0 0 1.4106 1.8121 -0.2247 C 0 0 0 0 0 0 2.7169 1.4030 0.1003 C 0 0 0 0 0 0 2.9428 0.1220 0.6439 C 0 0 0 0 0 0 1.8526 -0.7495 0.8616 C 0 0 0 0 0 0 0.5297 -0.3676 0.5404 C 0 0 0 0 0 0 -0.7489 -1.0039 0.6333 C 0 0 0 0 0 0 -1.6729 -0.1060 0.1692 C 0 0 0 0 0 0 -3.1178 -0.2821 0.0680 C 0 0 0 0 0 0 -3.6446 -1.3833 -0.6387 C 0 0 0 0 0 0 -5.0372 -1.5721 -0.7379 C 0 0 0 0 0 0 -5.9166 -0.6603 -0.1232 C 0 0 0 0 0 0 -5.4004 0.4370 0.5923 C 0 0 0 0 0 0 -4.0071 0.6219 0.6885 C 0 0 0 0 0 0 4.3599 -0.3093 1.0196 C 0 0 0 0 0 0 5.2268 -0.5140 -0.2288 C 0 0 0 0 0 0 5.3818 -1.6892 -0.6294 O 0 0 0 0 0 0 5.7592 0.5031 -0.7282 O 0 5 0 0 0 0 -1.9800 2.9156 -0.0462 H 0 0 0 0 0 0 -0.9601 2.7474 -1.4892 H 0 0 0 0 0 0 -2.5255 1.9379 -1.4305 H 0 0 0 0 0 0 1.2513 2.7879 -0.6516 H 0 0 0 0 0 0 3.5624 2.0540 -0.0843 H 0 0 0 0 0 0 2.0393 -1.7334 1.2630 H 0 0 0 0 0 0 -0.9348 -1.9977 1.0095 H 0 0 0 0 0 0 -2.9710 -2.0836 -1.1119 H 0 0 0 0 0 0 -5.4276 -2.4172 -1.2858 H 0 0 0 0 0 0 -6.9846 -0.8045 -0.1978 H 0 0 0 0 0 0 -6.0707 1.1361 1.0704 H 0 0 0 0 0 0 -3.6128 1.4594 1.2452 H 0 0 0 0 0 0 4.8220 0.4533 1.6453 H 0 0 0 0 0 0 4.3457 -1.2328 1.5973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 1 20 -1 M END > ZINC03832303 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 18.7901 > 8.42074e-05 > 1 $$$$ ZINC03606204 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.3647 2.7944 0.1316 C 0 0 0 0 0 0 -3.8544 1.4260 0.2255 N 0 0 1 0 0 0 -3.2660 1.1858 1.5522 C 0 0 0 0 0 0 -2.5255 -0.1513 1.7304 C 0 0 0 0 0 0 -1.6048 -0.3256 0.6616 O 0 0 0 0 0 0 -0.9161 -1.5680 0.6579 C 0 0 0 0 0 0 0.2611 -1.5544 1.6517 C 0 0 0 0 0 0 1.3271 -0.5181 1.2576 C 0 0 0 0 0 0 1.8490 -0.7487 -0.1773 C 0 0 0 0 0 0 0.6656 -0.7639 -1.1658 C 0 0 0 0 0 0 -0.4029 -1.7978 -0.7718 C 0 0 0 0 0 0 2.8932 0.3063 -0.6049 C 0 0 0 0 0 0 4.2172 0.2840 0.1909 C 0 0 2 0 0 0 5.1837 1.3937 -0.2614 C 0 0 0 0 0 0 4.8670 2.5790 -0.2672 O 0 0 0 0 0 0 6.3868 0.9547 -0.6408 N 0 0 0 0 0 0 6.5609 -0.3590 -0.5968 C 0 0 0 0 0 0 7.6085 -0.9115 -0.9159 O 0 0 0 0 0 0 5.1608 -1.2385 -0.0464 S 0 0 0 0 0 0 -4.8083 0.3915 -0.1858 C 0 0 2 0 0 0 -5.2904 0.4989 -1.6476 C 0 0 0 0 0 0 -6.2237 -0.6706 -1.9890 C 0 0 0 0 0 0 -7.3612 -0.7412 -0.9602 C 0 0 0 0 0 0 -6.8005 -0.7642 0.4731 C 0 0 0 0 0 0 -5.9658 0.4119 0.7028 N 0 0 2 0 0 0 -5.2043 2.9578 0.8079 H 0 0 0 0 0 0 -3.5860 3.5123 0.3919 H 0 0 0 0 0 0 -4.6835 3.0357 -0.8814 H 0 0 0 0 0 0 -2.5479 1.9790 1.7622 H 0 0 0 0 0 0 -4.0344 1.2693 2.3222 H 0 0 0 0 0 0 -2.0052 -0.1476 2.6878 H 0 0 0 0 0 0 -3.2370 -0.9771 1.7638 H 0 0 0 0 0 0 -1.6080 -2.3741 0.9084 H 0 0 0 0 0 0 -0.0885 -1.3628 2.6653 H 0 0 0 0 0 0 0.7171 -2.5447 1.6772 H 0 0 0 0 0 0 2.1427 -0.5665 1.9779 H 0 0 0 0 0 0 0.9011 0.4834 1.3385 H 0 0 0 0 0 0 2.3153 -1.7340 -0.2159 H 0 0 0 0 0 0 1.0191 -0.9774 -2.1749 H 0 0 0 0 0 0 0.2057 0.2253 -1.2057 H 0 0 0 0 0 0 0.0144 -2.8019 -0.8526 H 0 0 0 0 0 0 -1.2374 -1.7535 -1.4725 H 0 0 0 0 0 0 3.1219 0.1746 -1.6637 H 0 0 0 0 0 0 2.4437 1.2982 -0.5262 H 0 0 0 0 0 0 4.0376 0.4280 1.2553 H 0 0 0 0 0 0 7.1102 1.5793 -0.9512 H 0 0 0 0 0 0 -4.3180 -0.5791 -0.0984 H 0 0 0 0 0 0 -5.8175 1.4356 -1.8256 H 0 0 0 0 0 0 -4.4307 0.4935 -2.3191 H 0 0 0 0 0 0 -5.6576 -1.6028 -1.9741 H 0 0 0 0 0 0 -6.6230 -0.5598 -2.9972 H 0 0 0 0 0 0 -7.9668 -1.6312 -1.1365 H 0 0 0 0 0 0 -8.0290 0.1124 -1.0853 H 0 0 0 0 0 0 -7.6191 -0.7665 1.1940 H 0 0 0 0 0 0 -6.2218 -1.6725 0.6501 H 0 0 0 0 0 0 -6.4999 1.2395 0.4885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 M END > ZINC03606204 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_20_3_1 > 13_R_19_14_12_45 > 20_R_2_25_21_47 > -12.5452 > 0.000101812 > 1 $$$$ ZINC01482422 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.9801 -3.2627 -0.4098 C 0 0 0 0 0 0 -4.3928 -2.1603 0.3420 N 0 0 0 0 0 0 -3.5373 -2.6565 1.4186 C 0 0 0 0 0 0 -2.0592 -2.7168 1.0004 C 0 0 0 0 0 0 -1.5617 -1.3936 0.8627 O 0 0 0 0 0 0 -0.2957 -1.2164 0.3539 C 0 0 0 0 0 0 0.6279 -2.2658 0.1252 C 0 0 0 0 0 0 1.9064 -1.9876 -0.3965 C 0 0 0 0 0 0 2.2802 -0.6617 -0.6945 C 0 0 0 0 0 0 1.3643 0.3854 -0.4682 C 0 0 0 0 0 0 0.0878 0.1053 0.0549 C 0 0 0 0 0 0 3.6617 -0.3681 -1.2515 C 0 0 0 0 0 0 4.7555 -0.3838 -0.1664 C 0 0 1 0 0 0 6.1604 -0.1930 -0.7610 C 0 0 0 0 0 0 6.6043 -0.9225 -1.6421 O 0 0 0 0 0 0 6.8448 0.8282 -0.2383 N 0 0 0 0 0 0 6.2071 1.5353 0.6848 C 0 0 0 0 0 0 6.7011 2.5051 1.2499 O 0 0 0 0 0 0 4.5943 0.9681 1.0215 S 0 0 0 0 0 0 -4.5766 -0.8178 0.0226 C 0 0 0 0 0 0 -5.2091 -0.3179 -1.0448 N 0 0 0 0 0 0 -5.0769 1.0421 -0.8506 C 0 0 0 0 0 0 -5.5016 2.1555 -1.6075 C 0 0 0 0 0 0 -5.2222 3.4671 -1.1584 C 0 0 0 0 0 0 -4.5184 3.6805 0.0494 C 0 0 0 0 0 0 -4.0874 2.5806 0.8204 C 0 0 0 0 0 0 -4.3759 1.2876 0.3537 C 0 0 0 0 0 0 -4.0654 0.0714 0.9261 O 0 0 0 0 0 0 -5.7077 -3.7984 0.2005 H 0 0 0 0 0 0 -5.4979 -2.9006 -1.2991 H 0 0 0 0 0 0 -4.2152 -3.9662 -0.7396 H 0 0 0 0 0 0 -3.8668 -3.6489 1.7288 H 0 0 0 0 0 0 -3.6458 -2.0204 2.2981 H 0 0 0 0 0 0 -1.9544 -3.2761 0.0693 H 0 0 0 0 0 0 -1.4885 -3.2367 1.7710 H 0 0 0 0 0 0 0.3799 -3.2925 0.3449 H 0 0 0 0 0 0 2.5994 -2.7990 -0.5665 H 0 0 0 0 0 0 1.6332 1.4078 -0.6905 H 0 0 0 0 0 0 -0.6117 0.9105 0.2267 H 0 0 0 0 0 0 3.8854 -1.1150 -2.0154 H 0 0 0 0 0 0 3.6532 0.5928 -1.7684 H 0 0 0 0 0 0 4.7443 -1.3315 0.3721 H 0 0 0 0 0 0 7.7783 1.0559 -0.5333 H 0 0 0 0 0 0 -6.0381 1.9883 -2.5288 H 0 0 0 0 0 0 -5.5503 4.3152 -1.7445 H 0 0 0 0 0 0 -4.3111 4.6890 0.3825 H 0 0 0 0 0 0 -3.5490 2.7144 1.7463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC01482422 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_19_14_12_42 > -29.1157 > 5.48203e-05 > 1 $$$$ ZINC03806787 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.9802 2.9162 -2.1241 C 0 0 0 0 0 0 4.3572 1.9020 -1.0985 C 0 0 0 0 0 0 3.7817 1.5021 0.0793 C 0 0 0 0 0 0 4.5744 0.5045 0.6267 N 0 0 0 0 0 0 5.5873 0.3487 -0.2279 C 0 0 0 0 0 0 5.5016 1.1806 -1.3043 O 0 0 0 0 0 0 6.7171 -0.5730 -0.1398 C 0 0 0 0 0 0 6.8313 -1.4461 0.9640 C 0 0 0 0 0 0 7.9175 -2.3390 1.0573 C 0 0 0 0 0 0 8.8970 -2.3636 0.0457 C 0 0 0 0 0 0 8.7901 -1.4957 -1.0583 C 0 0 0 0 0 0 7.7034 -0.6030 -1.1507 C 0 0 0 0 0 0 2.5258 1.9778 0.7431 C 0 0 0 0 0 0 1.3593 1.0071 0.5349 C 0 0 0 0 0 0 0.1951 1.5532 1.1416 O 0 0 0 0 0 0 -0.9771 0.8330 1.0680 C 0 0 0 0 0 0 -2.1159 1.4081 1.6655 C 0 0 0 0 0 0 -3.3581 0.7463 1.6395 C 0 0 0 0 0 0 -3.4771 -0.5084 1.0087 C 0 0 0 0 0 0 -2.3437 -1.0941 0.4102 C 0 0 0 0 0 0 -1.1017 -0.4304 0.4379 C 0 0 0 0 0 0 -4.8143 -1.2265 0.9699 C 0 0 0 0 0 0 -5.5140 -1.1066 -0.3976 C 0 0 1 0 0 0 -6.8154 -1.9235 -0.4531 C 0 0 0 0 0 0 -6.8466 -3.1248 -0.2058 O 0 0 0 0 0 0 -7.8961 -1.2139 -0.7891 N 0 0 0 0 0 0 -7.6933 0.0807 -0.9938 C 0 0 0 0 0 0 -8.5876 0.8616 -1.3009 O 0 0 0 0 0 0 -6.0377 0.5799 -0.7797 S 0 0 0 0 0 0 4.1831 3.9239 -1.7617 H 0 0 0 0 0 0 4.5431 2.7686 -3.0460 H 0 0 0 0 0 0 2.9188 2.8489 -2.3633 H 0 0 0 0 0 0 6.0801 -1.4275 1.7411 H 0 0 0 0 0 0 7.9980 -3.0038 1.9053 H 0 0 0 0 0 0 9.7303 -3.0480 0.1169 H 0 0 0 0 0 0 9.5415 -1.5139 -1.8345 H 0 0 0 0 0 0 7.6282 0.0601 -2.0005 H 0 0 0 0 0 0 2.2496 2.9596 0.3584 H 0 0 0 0 0 0 2.6975 2.1107 1.8115 H 0 0 0 0 0 0 1.6040 0.0404 0.9785 H 0 0 0 0 0 0 1.1912 0.8606 -0.5334 H 0 0 0 0 0 0 -2.0322 2.3699 2.1501 H 0 0 0 0 0 0 -4.2160 1.2103 2.1041 H 0 0 0 0 0 0 -2.4207 -2.0575 -0.0730 H 0 0 0 0 0 0 -0.2588 -0.9145 -0.0307 H 0 0 0 0 0 0 -5.4603 -0.8446 1.7619 H 0 0 0 0 0 0 -4.6416 -2.2778 1.2077 H 0 0 0 0 0 0 -4.8594 -1.4628 -1.1931 H 0 0 0 0 0 0 -8.8077 -1.6297 -0.8695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M END > ZINC03806787 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 23_S_29_24_22_48 > -13.7677 > 8.02221e-05 > 1 $$$$ ZINC04617934 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.9734 0.1825 -2.7435 C 0 0 0 0 0 0 3.4778 -0.5909 -1.5278 C 0 0 0 0 0 0 3.1771 -2.0542 -1.7874 C 0 0 0 0 0 0 1.6885 -2.2806 -2.0707 C 0 0 0 0 0 0 1.3031 -2.2283 -3.2422 O 0 0 0 0 0 0 0.7691 -2.6321 -0.9413 C 0 0 0 0 0 0 1.2004 -2.6825 0.4067 C 0 0 0 0 0 0 0.3034 -3.0357 1.4344 C 0 0 0 0 0 0 -1.0384 -3.3326 1.1321 C 0 0 0 0 0 0 -1.4838 -3.2733 -0.2011 C 0 0 0 0 0 0 -0.5851 -2.9258 -1.2291 C 0 0 0 0 0 0 3.3394 -0.1114 -0.3569 N 0 0 0 0 0 0 3.6883 1.2773 -0.0499 C 0 0 1 0 0 0 2.9750 1.7112 1.2453 C 0 0 0 0 0 0 1.4557 1.6746 1.1617 C 0 0 0 0 0 0 0.7441 2.7440 0.5837 C 0 0 0 0 0 0 -0.6571 2.6709 0.4528 C 0 0 0 0 0 0 -1.3640 1.5299 0.8843 C 0 0 0 0 0 0 -0.6430 0.4687 1.4854 C 0 0 0 0 0 0 0.7546 0.5463 1.6249 C 0 0 0 0 0 0 -2.7277 1.5182 0.6846 O 0 0 0 0 0 0 -3.4077 0.2800 0.8516 C 0 0 0 0 0 0 -4.8749 0.3711 0.4722 C 0 0 0 0 0 0 -5.5751 1.5895 0.6010 C 0 0 0 0 0 0 -6.9414 1.6617 0.2654 C 0 0 0 0 0 0 -7.6154 0.5139 -0.1951 C 0 0 0 0 0 0 -6.9227 -0.7063 -0.3181 C 0 0 0 0 0 0 -5.5562 -0.7777 0.0177 C 0 0 0 0 0 0 5.2154 1.4994 0.0871 C 0 0 0 0 0 0 5.5978 2.6883 0.1330 O 0 0 0 0 0 0 5.9733 0.5020 0.1107 O 0 5 0 0 0 0 5.0045 0.5029 -2.5903 H 0 0 0 0 0 0 3.9395 -0.4275 -3.6451 H 0 0 0 0 0 0 3.3551 1.0626 -2.9159 H 0 0 0 0 0 0 3.7529 -2.3972 -2.6455 H 0 0 0 0 0 0 3.5146 -2.6528 -0.9440 H 0 0 0 0 0 0 2.2149 -2.4305 0.6814 H 0 0 0 0 0 0 0.6484 -3.0625 2.4579 H 0 0 0 0 0 0 -1.7246 -3.5969 1.9232 H 0 0 0 0 0 0 -2.5139 -3.4936 -0.4390 H 0 0 0 0 0 0 -0.9408 -2.8833 -2.2492 H 0 0 0 0 0 0 3.3487 1.9502 -0.8375 H 0 0 0 0 0 0 3.2812 2.7260 1.5044 H 0 0 0 0 0 0 3.3126 1.0844 2.0715 H 0 0 0 0 0 0 1.2794 3.6091 0.2201 H 0 0 0 0 0 0 -1.1920 3.4880 -0.0066 H 0 0 0 0 0 0 -1.1303 -0.4275 1.8334 H 0 0 0 0 0 0 1.3024 -0.2788 2.0550 H 0 0 0 0 0 0 -2.9318 -0.4883 0.2391 H 0 0 0 0 0 0 -3.3553 -0.0377 1.8938 H 0 0 0 0 0 0 -5.0599 2.4714 0.9547 H 0 0 0 0 0 0 -7.4695 2.5991 0.3612 H 0 0 0 0 0 0 -8.6627 0.5701 -0.4540 H 0 0 0 0 0 0 -7.4382 -1.5876 -0.6707 H 0 0 0 0 0 0 -5.0283 -1.7155 -0.0774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 12 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04617934 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_12_29_14_42 > 21.1935 > 0.000107294 > 1 $$$$