ZINC03814157 3D Structure written by MMmdl. 21 20 0 0 1 0 999 V2000 -2.4784 -1.5186 1.0375 C 0 0 0 0 0 0 -2.0462 -0.5297 -0.0571 C 0 0 1 0 0 0 -2.9664 0.6921 -0.1705 C 0 0 0 0 0 0 -4.1260 0.5021 -0.5892 O 0 0 0 0 0 0 -0.7215 0.0012 0.2027 N 0 0 0 0 0 0 0.4641 -0.5792 0.0251 C 0 0 0 0 0 0 0.5950 -1.7552 -0.3176 O 0 0 0 0 0 0 1.6917 0.2995 0.2761 C 0 0 0 0 0 0 2.9829 -0.3063 -0.2989 C 0 0 0 0 0 0 4.3860 0.7988 0.0326 S 0 0 0 0 0 0 -2.4808 1.7974 0.1788 O 0 5 0 0 0 0 -3.4864 -1.8836 0.8385 H 0 0 0 0 0 0 -1.8115 -2.3786 1.0821 H 0 0 0 0 0 0 -2.4890 -1.0372 2.0152 H 0 0 0 0 0 0 -2.0469 -1.0309 -1.0257 H 0 0 0 0 0 0 -0.8318 0.9987 0.3943 H 0 0 0 0 0 0 1.5136 1.2810 -0.1652 H 0 0 0 0 0 0 1.7902 0.4462 1.3516 H 0 0 0 0 0 0 3.1832 -1.2809 0.1484 H 0 0 0 0 0 0 2.8872 -0.4562 -1.3751 H 0 0 0 0 0 0 5.3022 0.0430 -0.5790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 15 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 20 1 0 0 0 10 21 1 0 0 0 M CHG 1 11 -1 M END > ZINC03814157 > 0 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_5_3_1_15 > -39.4703 > 0.000120336 > 1 $$$$ ZINC03814167 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -2.1114 2.4640 -0.1267 C 0 0 0 0 0 0 -2.9556 1.2016 -0.0954 C 0 0 0 0 0 0 -2.0558 0.1219 0.5317 C 0 0 2 0 0 0 -0.6778 0.5939 0.3180 N 0 0 0 0 0 0 -0.6666 1.9668 -0.1945 C 0 0 0 0 0 0 0.4381 -0.1168 0.6047 C 0 0 0 0 0 0 0.4346 -1.1381 1.2937 O 0 0 0 0 0 0 1.7870 0.4261 0.1071 C 0 0 0 0 0 0 2.9027 -0.6313 0.1448 C 0 0 0 0 0 0 4.4554 0.1001 -0.4511 S 0 0 0 0 0 0 -2.3481 -1.2368 -0.1326 C 0 0 0 0 0 0 -3.1569 -1.9883 0.4529 O 0 0 0 0 0 0 -1.8360 -1.4461 -1.2567 O 0 5 0 0 0 0 -2.2613 3.0133 0.8033 H 0 0 0 0 0 0 -2.3719 3.1268 -0.9522 H 0 0 0 0 0 0 -3.8877 1.3236 0.4558 H 0 0 0 0 0 0 -3.2213 0.9284 -1.1191 H 0 0 0 0 0 0 -2.2335 0.0420 1.6044 H 0 0 0 0 0 0 0.0038 2.6145 0.3713 H 0 0 0 0 0 0 -0.3339 1.9463 -1.2332 H 0 0 0 0 0 0 1.6707 0.7757 -0.9184 H 0 0 0 0 0 0 2.0615 1.2841 0.7198 H 0 0 0 0 0 0 3.0510 -1.0062 1.1585 H 0 0 0 0 0 0 2.6371 -1.4849 -0.4810 H 0 0 0 0 0 0 5.1676 -1.0282 -0.3790 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 19 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M CHG 1 13 -1 M END > ZINC03814167 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_4_11_2_18 > -0.288306 > 9.87017e-05 > 1 $$$$ ZINC03814162 3D Structure written by MMmdl. 23 23 0 0 1 0 999 V2000 -2.1754 2.5442 -0.0533 C 0 0 0 0 0 0 -0.6838 2.1504 -0.0004 C 0 0 0 0 0 0 -0.6805 0.6892 0.1593 N 0 0 0 0 0 0 -1.9792 0.1985 -0.0019 C 0 0 0 0 0 0 -2.8464 1.2032 -0.1295 C 0 0 0 0 0 0 -2.2609 -1.3205 -0.2525 C 0 0 0 0 0 0 -3.4138 -1.7021 0.0445 O 0 0 0 0 0 0 0.3880 0.0050 0.6359 C 0 0 0 0 0 0 0.3154 -0.9579 1.4027 O 0 0 0 0 0 0 1.7785 0.4957 0.2128 C 0 0 0 0 0 0 2.7770 -0.6640 0.0716 C 0 0 0 0 0 0 4.3895 -0.0157 -0.4580 S 0 0 0 0 0 0 -1.3865 -1.9443 -0.8945 O 0 5 0 0 0 0 -2.4101 3.1470 -0.9306 H 0 0 0 0 0 0 -2.4993 3.0703 0.8449 H 0 0 0 0 0 0 -0.1720 2.6461 0.8256 H 0 0 0 0 0 0 -0.1837 2.4178 -0.9315 H 0 0 0 0 0 0 -3.8995 1.0687 -0.3317 H 0 0 0 0 0 0 1.7041 1.0149 -0.7424 H 0 0 0 0 0 0 2.1291 1.2152 0.9518 H 0 0 0 0 0 0 2.8977 -1.1935 1.0178 H 0 0 0 0 0 0 2.4151 -1.3890 -0.6597 H 0 0 0 0 0 0 4.9818 -1.2095 -0.5579 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 M CHG 1 13 -1 M END > ZINC03814162 > 1 > CORINA 3.44 0027 09.01.2008 > 0.87 > 7.12764 > 6.74433e-05 > 1 $$$$ ZINC03814191 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -1.9614 -0.4511 -1.9368 C 0 0 0 0 0 0 -1.5743 0.1610 -0.5756 C 0 0 1 0 0 0 -2.6317 -0.1286 0.5083 C 0 0 0 0 0 0 -4.1506 0.8266 0.2110 S 0 0 0 0 0 0 -0.2108 -0.4010 -0.1204 C 0 0 0 0 0 0 -0.1228 -1.6227 0.0126 O 0 0 0 0 0 0 0.8000 0.4507 0.1818 N 0 0 0 0 0 0 0.6439 1.8933 0.3902 C 0 0 0 0 0 0 1.9634 2.3942 0.9785 C 0 0 0 0 0 0 2.9868 1.3471 0.5780 C 0 0 0 0 0 0 2.1932 0.0376 0.4243 C 0 0 2 0 0 0 2.7972 -0.7886 -0.7268 C 0 0 0 0 0 0 2.4964 -0.4483 -1.8943 O 0 0 0 0 0 0 3.6261 -1.6696 -0.4129 O 0 5 0 0 0 0 -2.1263 -1.5263 -1.8573 H 0 0 0 0 0 0 -1.1659 -0.2991 -2.6685 H 0 0 0 0 0 0 -2.8681 0.0006 -2.3374 H 0 0 0 0 0 0 -1.5105 1.2364 -0.7225 H 0 0 0 0 0 0 -2.8698 -1.1930 0.5357 H 0 0 0 0 0 0 -2.2502 0.1346 1.4960 H 0 0 0 0 0 0 -4.8353 0.3158 1.2381 H 0 0 0 0 0 0 0.4751 2.3645 -0.5793 H 0 0 0 0 0 0 -0.1971 2.1280 1.0437 H 0 0 0 0 0 0 1.8886 2.4187 2.0660 H 0 0 0 0 0 0 2.2274 3.3958 0.6384 H 0 0 0 0 0 0 3.8005 1.2470 1.2959 H 0 0 0 0 0 0 3.4339 1.6367 -0.3758 H 0 0 0 0 0 0 2.2280 -0.5485 1.3430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M CHG 1 14 -1 M END > ZINC03814191 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_3_5_1_18 > 11_R_7_12_10_28 > 6.52503 > 8.11262e-05 > 1 $$$$ ZINC03812885 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -1.9619 -0.4546 1.9349 C 0 0 0 0 0 0 -1.5742 0.1603 0.5752 C 0 0 2 0 0 0 -2.6314 -0.1267 -0.5096 C 0 0 0 0 0 0 -4.1501 0.8283 -0.2107 S 0 0 0 0 0 0 -0.2108 -0.4011 0.1191 C 0 0 0 0 0 0 -0.1231 -1.6226 -0.0165 O 0 0 0 0 0 0 0.8003 0.4509 -0.1810 N 0 0 0 0 0 0 0.6448 1.8940 -0.3863 C 0 0 0 0 0 0 1.9646 2.3957 -0.9731 C 0 0 0 0 0 0 2.9876 1.3475 -0.5747 C 0 0 0 0 0 0 2.1935 0.0379 -0.4240 C 0 0 1 0 0 0 2.7970 -0.7909 0.7255 C 0 0 0 0 0 0 2.4959 -0.4530 1.8936 O 0 0 0 0 0 0 3.6257 -1.6715 0.4099 O 0 5 0 0 0 0 -2.8685 -0.0036 2.3362 H 0 0 0 0 0 0 -2.1271 -1.5296 1.8531 H 0 0 0 0 0 0 -1.1666 -0.3044 2.6672 H 0 0 0 0 0 0 -1.5101 1.2354 0.7244 H 0 0 0 0 0 0 -2.2496 0.1386 -1.4967 H 0 0 0 0 0 0 -2.8699 -1.1910 -0.5394 H 0 0 0 0 0 0 -4.8347 0.3200 -1.2391 H 0 0 0 0 0 0 -0.1960 2.1304 -1.0396 H 0 0 0 0 0 0 0.4758 2.3632 0.5841 H 0 0 0 0 0 0 2.2288 3.3965 -0.6308 H 0 0 0 0 0 0 1.8901 2.4226 -2.0607 H 0 0 0 0 0 0 3.4345 1.6349 0.3799 H 0 0 0 0 0 0 3.8014 1.2487 -1.2926 H 0 0 0 0 0 0 2.2284 -0.5462 -1.3439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M CHG 1 14 -1 M END > ZINC03812885 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_5_1_18 > 11_S_7_12_10_28 > 6.52503 > 7.40857e-05 > 1 $$$$ ZINC03814158 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.3712 0.2963 2.6265 C 0 0 0 0 0 0 0.8620 -0.1873 1.2501 C 0 0 1 0 0 0 -0.1814 0.1633 0.1705 C 0 0 0 0 0 0 0.0444 1.1694 -0.5086 O 0 0 0 0 0 0 -1.2201 -0.6738 -0.0607 N 0 0 0 0 0 0 -1.3433 -2.0261 0.4922 C 0 0 0 0 0 0 -2.5523 -2.6673 -0.1911 C 0 0 0 0 0 0 -3.3780 -1.4966 -0.6931 C 0 0 0 0 0 0 -2.3671 -0.3628 -0.9317 C 0 0 1 0 0 0 -3.0284 0.9966 -0.6382 C 0 0 0 0 0 0 -3.4282 1.6532 -1.6232 O 0 0 0 0 0 0 2.1510 0.4038 0.9012 N 0 0 1 0 0 0 3.0183 -0.1286 -0.4604 P 0 0 0 0 0 0 4.4159 0.3608 -0.5804 O 0 0 0 0 0 0 -3.1887 1.3070 0.5644 O 0 5 0 0 0 0 2.9027 -1.7323 -0.3505 O 0 0 0 0 0 0 2.0678 0.1965 -1.7194 O 0 0 0 0 0 0 -0.5854 -0.1583 2.8889 H 0 0 0 0 0 0 1.0819 0.0462 3.4140 H 0 0 0 0 0 0 0.2203 1.3772 2.6377 H 0 0 0 0 0 0 0.9941 -1.2661 1.2999 H 0 0 0 0 0 0 -0.4479 -2.6243 0.3219 H 0 0 0 0 0 0 -1.5133 -1.9517 1.5669 H 0 0 0 0 0 0 -2.2159 -3.2561 -1.0450 H 0 0 0 0 0 0 -3.1131 -3.3277 0.4706 H 0 0 0 0 0 0 -3.9497 -1.7287 -1.5913 H 0 0 0 0 0 0 -4.0939 -1.2091 0.0802 H 0 0 0 0 0 0 -2.0211 -0.3713 -1.9656 H 0 0 0 0 0 0 2.1026 1.4185 0.9546 H 0 0 0 0 0 0 3.4736 -2.1403 -0.9785 H 0 0 0 0 0 0 1.2794 0.6720 -1.4477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M CHG 1 15 -1 M END > ZINC03814158 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_12_3_1_21 > 9_S_5_10_8_28 > -90.8611 > 0.000118938 > 1 $$$$ ZINC03814161 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 3.3139 -3.1947 0.1403 C 0 0 0 0 0 0 2.5345 -2.8688 -0.9869 C 0 0 0 0 0 0 2.1531 -1.5326 -1.2173 C 0 0 0 0 0 0 2.5489 -0.5176 -0.3213 C 0 0 0 0 0 0 3.3273 -0.8475 0.8075 C 0 0 0 0 0 0 3.7095 -2.1835 1.0378 C 0 0 0 0 0 0 2.1338 0.9264 -0.5655 C 0 0 0 0 0 0 0.8388 1.3216 0.1693 C 0 0 1 0 0 0 0.5331 2.8163 -0.0664 C 0 0 0 0 0 0 1.4331 3.6313 0.2367 O 0 0 0 0 0 0 -0.2309 0.4892 -0.2793 O 0 0 0 0 0 0 -1.2713 0.2489 0.5234 C 0 0 0 0 0 0 -1.3307 0.4736 1.7351 O 0 0 0 0 0 0 -2.4137 -0.4388 -0.2227 C 0 0 0 0 0 0 -3.7476 -0.3580 0.5336 C 0 0 0 0 0 0 -5.0246 -1.2569 -0.3931 S 0 0 0 0 0 0 -0.5716 3.1281 -0.5686 O 0 5 0 0 0 0 3.6038 -4.2193 0.3190 H 0 0 0 0 0 0 2.2236 -3.6418 -1.6738 H 0 0 0 0 0 0 1.5459 -1.2836 -2.0760 H 0 0 0 0 0 0 3.6255 -0.0729 1.5000 H 0 0 0 0 0 0 4.3024 -2.4299 1.9060 H 0 0 0 0 0 0 2.0091 1.0972 -1.6352 H 0 0 0 0 0 0 2.9476 1.5822 -0.2530 H 0 0 0 0 0 0 0.9982 1.1843 1.2395 H 0 0 0 0 0 0 -2.5110 0.0312 -1.2015 H 0 0 0 0 0 0 -2.1329 -1.4779 -0.3894 H 0 0 0 0 0 0 -3.6591 -0.7911 1.5307 H 0 0 0 0 0 0 -4.0494 0.6835 0.6547 H 0 0 0 0 0 0 -6.0347 -0.9261 0.4163 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M CHG 1 17 -1 M END > ZINC03814161 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_11_9_7_25 > -2.43916 > 9.93037e-05 > 1 $$$$ ZINC03814164 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -2.5580 3.1495 0.7546 C 0 0 0 0 0 0 -1.9497 2.9529 -0.5006 C 0 0 0 0 0 0 -1.8060 1.6505 -1.0176 C 0 0 0 0 0 0 -2.2701 0.5401 -0.2816 C 0 0 0 0 0 0 -2.8772 0.7404 0.9750 C 0 0 0 0 0 0 -3.0205 2.0424 1.4927 C 0 0 0 0 0 0 -2.1158 -0.8679 -0.8370 C 0 0 0 0 0 0 -1.0394 -1.7531 -0.1752 C 0 0 1 0 0 0 -1.0244 -3.1685 -0.7615 C 0 0 0 0 0 0 -0.1194 -3.4213 -1.5959 O 0 0 0 0 0 0 0.2996 -1.2335 -0.3960 N 0 0 0 0 0 0 1.0087 -0.4129 0.3781 C 0 0 0 0 0 0 0.5693 0.0993 1.4075 O 0 0 0 0 0 0 2.4402 -0.1208 -0.0750 C 0 0 0 0 0 0 2.9364 1.2484 0.4177 C 0 0 0 0 0 0 4.6072 1.5684 -0.2191 S 0 0 0 0 0 0 -1.9179 -3.9569 -0.3917 O 0 5 0 0 0 0 -2.6621 4.1465 1.1552 H 0 0 0 0 0 0 -1.5863 3.7981 -1.0653 H 0 0 0 0 0 0 -1.3293 1.4997 -1.9750 H 0 0 0 0 0 0 -3.2187 -0.1108 1.5464 H 0 0 0 0 0 0 -3.4766 2.1865 2.4605 H 0 0 0 0 0 0 -1.9276 -0.8178 -1.9100 H 0 0 0 0 0 0 -3.0800 -1.3690 -0.7388 H 0 0 0 0 0 0 -1.2324 -1.8408 0.8949 H 0 0 0 0 0 0 0.7318 -1.7948 -1.1287 H 0 0 0 0 0 0 3.0854 -0.9159 0.2987 H 0 0 0 0 0 0 2.4819 -0.1603 -1.1640 H 0 0 0 0 0 0 2.2641 2.0403 0.0847 H 0 0 0 0 0 0 2.9575 1.2789 1.5080 H 0 0 0 0 0 0 4.7490 2.7607 0.3664 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 M CHG 1 17 -1 M END > ZINC03814164 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_11_9_7_25 > -32.2497 > 0.00014379 > 1 $$$$ ZINC01535869 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.5165 1.8595 1.0948 C 0 0 0 0 0 0 1.0716 1.0336 -0.0865 C 0 0 1 0 0 0 2.5171 0.6312 0.1963 C 0 0 0 0 0 0 2.8343 -0.1585 1.3232 C 0 0 0 0 0 0 4.1690 -0.5250 1.5825 C 0 0 0 0 0 0 5.1969 -0.1005 0.7191 C 0 0 0 0 0 0 4.8882 0.6906 -0.4041 C 0 0 0 0 0 0 3.5529 1.0560 -0.6640 C 0 0 0 0 0 0 0.1584 -0.1686 -0.4860 C 0 0 2 0 0 0 0.7716 -1.0867 -1.5799 C 0 0 0 0 0 0 1.5886 -2.5555 -0.8787 S 0 0 0 0 0 0 -1.2068 0.3437 -0.9772 C 0 0 0 0 0 0 -1.2957 0.9025 -2.0720 O 0 0 0 0 0 0 -2.2500 0.1501 -0.1714 N 0 0 0 0 0 0 -3.6064 0.6440 -0.3053 C 0 0 1 0 0 0 -4.4159 -0.2076 -1.2955 C 0 0 0 0 0 0 -4.1842 0.6571 1.1151 C 0 0 0 0 0 0 -3.5019 0.0908 2.0059 O 0 0 0 0 0 0 -5.2857 1.2178 1.2827 O 0 5 0 0 0 0 -0.4660 2.2790 0.8753 H 0 0 0 0 0 0 1.1745 2.6965 1.3283 H 0 0 0 0 0 0 0.4132 1.2558 1.9967 H 0 0 0 0 0 0 1.0980 1.7091 -0.9435 H 0 0 0 0 0 0 2.0494 -0.4973 1.9842 H 0 0 0 0 0 0 4.3993 -1.1365 2.4424 H 0 0 0 0 0 0 6.2198 -0.3839 0.9177 H 0 0 0 0 0 0 5.6747 1.0171 -1.0681 H 0 0 0 0 0 0 3.3263 1.6628 -1.5285 H 0 0 0 0 0 0 -0.0224 -0.7760 0.4022 H 0 0 0 0 0 0 0.0052 -1.4574 -2.2632 H 0 0 0 0 0 0 1.4805 -0.5332 -2.1954 H 0 0 0 0 0 0 1.9878 -3.0626 -2.0477 H 0 0 0 0 0 0 -2.1534 -0.2060 0.7814 H 0 0 0 0 0 0 -3.5775 1.6778 -0.6519 H 0 0 0 0 0 0 -5.4385 0.1645 -1.3638 H 0 0 0 0 0 0 -3.9790 -0.1790 -2.2929 H 0 0 0 0 0 0 -4.4638 -1.2459 -0.9675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 23 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 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC01535869 > 1 > CORINA 3.44 0027 09.01.2008 > 0.97 > 2_R_3_9_1_23 > 9_S_10_12_2_29 > 15_S_14_17_16_34 > -24.2234 > 8.54467e-05 > 1 $$$$ ZINC03814200 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 2.5579 2.6641 -0.3598 C 0 0 0 0 0 0 1.7228 1.4159 -0.7068 C 0 0 1 0 0 0 2.3451 0.1894 -0.0410 C 0 0 0 0 0 0 2.4258 0.0970 1.3662 C 0 0 0 0 0 0 2.9786 -1.0471 1.9731 C 0 0 0 0 0 0 3.4562 -2.1060 1.1778 C 0 0 0 0 0 0 3.3781 -2.0205 -0.2253 C 0 0 0 0 0 0 2.8243 -0.8768 -0.8324 C 0 0 0 0 0 0 0.2017 1.5502 -0.3802 C 0 0 1 0 0 0 -0.4623 2.8109 -0.9924 C 0 0 0 0 0 0 -0.4142 4.2240 0.1556 S 0 0 0 0 0 0 -0.5653 0.3151 -0.8863 C 0 0 0 0 0 0 -0.5828 0.0514 -2.0901 O 0 0 0 0 0 0 -1.2023 -0.4100 0.0319 N 0 0 0 0 0 0 -2.0830 -1.5463 -0.1441 C 0 0 1 0 0 0 -1.2813 -2.8306 -0.4075 C 0 0 0 0 0 0 -2.9359 -1.6029 1.1299 C 0 0 0 0 0 0 -3.9056 -2.3876 1.1387 O 0 0 0 0 0 0 -2.5888 -0.8511 2.0762 O 0 5 0 0 0 0 2.2376 3.5357 -0.9293 H 0 0 0 0 0 0 2.4863 2.9139 0.6988 H 0 0 0 0 0 0 3.6105 2.5014 -0.5922 H 0 0 0 0 0 0 1.8110 1.2789 -1.7861 H 0 0 0 0 0 0 2.0469 0.8956 1.9869 H 0 0 0 0 0 0 3.0208 -1.1169 3.0501 H 0 0 0 0 0 0 3.8675 -2.9887 1.6444 H 0 0 0 0 0 0 3.7283 -2.8382 -0.8375 H 0 0 0 0 0 0 2.7477 -0.8308 -1.9091 H 0 0 0 0 0 0 0.0749 1.5877 0.7025 H 0 0 0 0 0 0 0.0149 3.0812 -1.9344 H 0 0 0 0 0 0 -1.5141 2.6314 -1.2247 H 0 0 0 0 0 0 -1.1522 3.6458 1.1102 H 0 0 0 0 0 0 -1.2747 -0.1276 1.0106 H 0 0 0 0 0 0 -2.7553 -1.3541 -0.9810 H 0 0 0 0 0 0 -0.6005 -3.0400 0.4179 H 0 0 0 0 0 0 -1.9540 -3.6827 -0.5069 H 0 0 0 0 0 0 -0.6964 -2.7517 -1.3230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 23 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 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03814200 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_3_9_1_23 > 9_R_10_12_2_29 > 15_S_14_17_16_34 > -23.0626 > 4.37972e-05 > 1 $$$$ ZINC03814197 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -3.1458 1.6600 -0.2323 C 0 0 0 0 0 0 -1.9829 0.7903 -0.7467 C 0 0 2 0 0 0 -2.1099 -0.6113 -0.1519 C 0 0 0 0 0 0 -1.8931 -0.8329 1.2263 C 0 0 0 0 0 0 -1.9840 -2.1324 1.7603 C 0 0 0 0 0 0 -2.3023 -3.2184 0.9231 C 0 0 0 0 0 0 -2.5269 -3.0037 -0.4500 C 0 0 0 0 0 0 -2.4299 -1.7047 -0.9857 C 0 0 0 0 0 0 -0.5710 1.4162 -0.5128 C 0 0 2 0 0 0 -0.4115 2.8331 -1.1230 C 0 0 0 0 0 0 -0.8213 4.1379 0.0798 S 0 0 0 0 0 0 0.5276 0.5157 -1.1069 C 0 0 0 0 0 0 0.5478 0.2848 -2.3173 O 0 0 0 0 0 0 1.4398 0.0500 -0.2545 N 0 0 0 0 0 0 2.5383 -0.8686 -0.4744 C 0 0 1 0 0 0 3.6687 -0.2100 -1.2825 C 0 0 0 0 0 0 2.9819 -1.2984 0.9313 C 0 0 0 0 0 0 2.4822 -0.6697 1.8994 O 0 0 0 0 0 0 3.8183 -2.2202 1.0139 O 0 5 0 0 0 0 -4.1030 1.1700 -0.4114 H 0 0 0 0 0 0 -3.0624 1.8428 0.8392 H 0 0 0 0 0 0 -3.1833 2.6255 -0.7350 H 0 0 0 0 0 0 -2.1163 0.6963 -1.8258 H 0 0 0 0 0 0 -1.6312 -0.0129 1.8785 H 0 0 0 0 0 0 -1.7882 -2.2960 2.8099 H 0 0 0 0 0 0 -2.3555 -4.2163 1.3322 H 0 0 0 0 0 0 -2.7551 -3.8376 -1.0967 H 0 0 0 0 0 0 -2.5814 -1.5547 -2.0445 H 0 0 0 0 0 0 -0.3860 1.4818 0.5599 H 0 0 0 0 0 0 0.6168 3.0136 -1.4431 H 0 0 0 0 0 0 -1.0302 2.9435 -2.0136 H 0 0 0 0 0 0 0.1128 3.7959 0.9741 H 0 0 0 0 0 0 1.3807 0.1871 0.7572 H 0 0 0 0 0 0 2.1687 -1.7523 -0.9956 H 0 0 0 0 0 0 4.4992 -0.9061 -1.4037 H 0 0 0 0 0 0 3.3301 0.0844 -2.2749 H 0 0 0 0 0 0 4.0510 0.6730 -0.7706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 23 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 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03814197 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_9_1_23 > 9_S_10_12_2_29 > 15_S_14_17_16_34 > -22.331 > 0.000106434 > 1 $$$$ ZINC03814194 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 1.1145 2.0320 -0.8461 C 0 0 0 0 0 0 1.4219 0.9706 0.2327 C 0 0 2 0 0 0 2.8261 0.4110 0.0196 C 0 0 0 0 0 0 3.1532 -0.2703 -1.1733 C 0 0 0 0 0 0 4.4501 -0.7836 -1.3670 C 0 0 0 0 0 0 5.4306 -0.6154 -0.3707 C 0 0 0 0 0 0 5.1123 0.0663 0.8195 C 0 0 0 0 0 0 3.8147 0.5786 1.0135 C 0 0 0 0 0 0 0.3294 -0.1388 0.3437 C 0 0 1 0 0 0 0.6822 -1.2609 1.3594 C 0 0 0 0 0 0 1.3177 -2.7543 0.5343 S 0 0 0 0 0 0 -1.0272 0.4732 0.7319 C 0 0 0 0 0 0 -1.1634 1.0287 1.8228 O 0 0 0 0 0 0 -2.0097 0.3662 -0.1612 N 0 0 0 0 0 0 -3.4032 0.7469 -0.0475 C 0 0 1 0 0 0 -3.5784 2.2687 -0.1735 C 0 0 0 0 0 0 -4.1265 -0.0425 -1.1463 C 0 0 0 0 0 0 -3.4006 -0.6447 -1.9778 O 0 0 0 0 0 0 -5.3734 -0.0236 -1.1423 O 0 5 0 0 0 0 1.0455 1.5882 -1.8393 H 0 0 0 0 0 0 0.1732 2.5478 -0.6540 H 0 0 0 0 0 0 1.8947 2.7927 -0.8751 H 0 0 0 0 0 0 1.4353 1.4991 1.1877 H 0 0 0 0 0 0 2.4036 -0.4134 -1.9382 H 0 0 0 0 0 0 4.6874 -1.3122 -2.2784 H 0 0 0 0 0 0 6.4237 -1.0133 -0.5179 H 0 0 0 0 0 0 5.8617 0.1937 1.5865 H 0 0 0 0 0 0 3.5799 1.0972 1.9316 H 0 0 0 0 0 0 0.2072 -0.5937 -0.6403 H 0 0 0 0 0 0 1.4117 -0.9112 2.0896 H 0 0 0 0 0 0 -0.1924 -1.5709 1.9348 H 0 0 0 0 0 0 0.2232 -2.9800 -0.2010 H 0 0 0 0 0 0 -1.9249 -0.1754 -1.0242 H 0 0 0 0 0 0 -3.7915 0.4080 0.9136 H 0 0 0 0 0 0 -3.2010 2.6266 -1.1313 H 0 0 0 0 0 0 -4.6349 2.5321 -0.1161 H 0 0 0 0 0 0 -3.0560 2.7965 0.6233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 23 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 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03814194 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_9_1_23 > 9_R_10_12_2_29 > 15_S_14_17_16_34 > -25.7864 > 3.84853e-05 > 1 $$$$ ZINC03814170 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.7684 -0.7426 -2.1132 C 0 0 0 0 0 0 1.6315 0.2695 -2.2528 C 0 0 0 0 0 0 1.1807 0.6052 -0.8142 C 0 0 2 0 0 0 2.3754 0.2007 0.0867 C 0 0 1 0 0 0 3.4909 -0.3005 -0.8449 C 0 0 0 0 0 0 2.9820 1.6122 1.0615 S 0 0 0 0 0 0 -0.1012 -0.1734 -0.4348 C 0 0 0 0 0 0 -0.1063 -1.3926 -0.6175 O 0 0 0 0 0 0 -1.1359 0.4907 0.1350 N 0 0 0 0 0 0 -1.0471 1.8368 0.7080 C 0 0 0 0 0 0 -2.3467 2.0662 1.4802 C 0 0 0 0 0 0 -3.3352 1.0873 0.8721 C 0 0 0 0 0 0 -2.4810 -0.0749 0.3355 C 0 0 1 0 0 0 -3.1165 -0.6171 -0.9590 C 0 0 0 0 0 0 -3.8749 -1.6039 -0.8441 O 0 0 0 0 0 0 -2.9118 0.0295 -2.0125 O 0 5 0 0 0 0 2.3511 -1.7419 -1.9749 H 0 0 0 0 0 0 3.4188 -0.7694 -2.9876 H 0 0 0 0 0 0 0.8200 -0.1169 -2.8740 H 0 0 0 0 0 0 1.9974 1.1744 -2.7382 H 0 0 0 0 0 0 1.0038 1.6780 -0.7797 H 0 0 0 0 0 0 2.0934 -0.5993 0.7747 H 0 0 0 0 0 0 4.1784 0.5083 -1.0966 H 0 0 0 0 0 0 4.0750 -1.1060 -0.3991 H 0 0 0 0 0 0 3.9170 0.9270 1.7252 H 0 0 0 0 0 0 -0.1739 1.9553 1.3508 H 0 0 0 0 0 0 -0.9785 2.5566 -0.1088 H 0 0 0 0 0 0 -2.1934 1.8099 2.5290 H 0 0 0 0 0 0 -2.6912 3.0995 1.4351 H 0 0 0 0 0 0 -4.0889 0.7442 1.5804 H 0 0 0 0 0 0 -3.8641 1.5813 0.0538 H 0 0 0 0 0 0 -2.4150 -0.8801 1.0677 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 1 16 -1 M END > ZINC03814170 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_4_7_2_21 > 4_R_6_3_5_22 > 13_S_9_14_12_32 > 26.4237 > 9.36451e-05 > 1 $$$$ ZINC03814160 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -1.2785 2.2490 -0.3717 C 0 0 0 0 0 0 -2.6192 1.9194 0.2551 C 0 0 0 0 0 0 -2.9213 0.7023 0.7318 C 0 0 0 0 0 0 -1.9757 -0.4850 0.6587 C 0 0 2 0 0 0 -0.5987 -0.0604 0.3649 N 0 0 0 0 0 0 -0.2807 1.1953 -0.1738 N 0 0 0 0 0 0 1.0490 1.2941 -0.2006 C 0 0 0 0 0 0 1.6980 2.2846 -0.5478 O 0 0 0 0 0 0 1.5357 0.1640 0.3337 N 0 0 0 0 0 0 0.5416 -0.6515 0.7253 C 0 0 0 0 0 0 0.6727 -1.6866 1.3833 O 0 0 0 0 0 0 2.9543 -0.0730 0.6083 C 0 0 0 0 0 0 3.8026 -0.7153 -0.8682 S 0 0 0 0 0 0 -2.4845 -1.4870 -0.3936 C 0 0 0 0 0 0 -1.7061 -1.8385 -1.3089 O 0 0 0 0 0 0 -3.6654 -1.8779 -0.2609 O 0 5 0 0 0 0 -1.4154 2.4101 -1.4415 H 0 0 0 0 0 0 -0.9100 3.1830 0.0540 H 0 0 0 0 0 0 -3.3600 2.7040 0.2783 H 0 0 0 0 0 0 -3.9060 0.4897 1.1212 H 0 0 0 0 0 0 -1.9918 -0.9909 1.6244 H 0 0 0 0 0 0 3.4371 0.8523 0.9252 H 0 0 0 0 0 0 3.0787 -0.7862 1.4246 H 0 0 0 0 0 0 4.9807 -0.9317 -0.2776 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 4 21 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 1 16 -1 M END > ZINC03814160 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_5_14_3_21 > -2.05231 > 6.73283e-05 > 1 $$$$ ZINC03814179 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.5339 -1.3225 -2.0409 C 0 0 0 0 0 0 1.9578 -0.5716 -0.8219 C 0 0 2 0 0 0 2.8860 -0.7013 0.4059 C 0 0 0 0 0 0 4.2571 0.4798 0.2607 S 0 0 0 0 0 0 0.5397 -1.0831 -0.4794 C 0 0 0 0 0 0 0.3997 -2.3100 -0.4453 O 0 0 0 0 0 0 -0.4882 -0.2104 -0.2661 N 0 0 0 0 0 0 -1.8691 -0.5630 -0.1614 C 0 0 0 0 0 0 -2.4938 -1.8297 -0.2405 C 0 0 0 0 0 0 -3.8990 -1.9080 -0.1199 C 0 0 0 0 0 0 -4.6712 -0.7403 0.0758 C 0 0 0 0 0 0 -4.0440 0.5206 0.1534 C 0 0 0 0 0 0 -2.6451 0.5765 0.0299 C 0 0 0 0 0 0 -1.7891 1.8037 0.0958 C 0 0 0 0 0 0 -0.3615 1.2674 -0.1690 C 0 0 1 0 0 0 0.6203 1.7394 0.9112 C 0 0 0 0 0 0 1.5772 2.4460 0.5282 O 0 0 0 0 0 0 0.4421 1.3339 2.0777 O 0 5 0 0 0 0 1.8577 -1.2614 -2.8938 H 0 0 0 0 0 0 3.4887 -0.8945 -2.3454 H 0 0 0 0 0 0 2.6973 -2.3778 -1.8201 H 0 0 0 0 0 0 1.9016 0.4713 -1.1227 H 0 0 0 0 0 0 3.2769 -1.7143 0.4976 H 0 0 0 0 0 0 2.3559 -0.4847 1.3352 H 0 0 0 0 0 0 3.4510 1.5521 0.4097 H 0 0 0 0 0 0 -1.9292 -2.7369 -0.3875 H 0 0 0 0 0 0 -4.3837 -2.8710 -0.1740 H 0 0 0 0 0 0 -5.7440 -0.8133 0.1722 H 0 0 0 0 0 0 -4.6191 1.4207 0.3112 H 0 0 0 0 0 0 -2.0886 2.5321 -0.6565 H 0 0 0 0 0 0 -1.8875 2.2638 1.0809 H 0 0 0 0 0 0 -0.0270 1.6455 -1.1351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 1 18 -1 M END > ZINC03814179 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_5_1_22 > 15_S_7_16_14_32 > 10.6479 > 0.000114295 > 1 $$$$ ZINC03814168 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.3225 1.0366 1.9497 C 0 0 0 0 0 0 1.1137 0.3808 0.5676 C 0 0 1 0 0 0 0.7012 -1.0915 0.7017 C 0 0 0 0 0 0 1.4474 -1.9659 1.1490 O 0 0 0 0 0 0 -0.5373 -1.2968 0.2531 N 0 0 0 0 0 0 -1.2319 -2.5760 0.1210 C 0 0 0 0 0 0 -2.4006 -2.4916 -0.8661 C 0 0 0 0 0 0 -3.2765 -1.2979 -0.4899 C 0 0 0 0 0 0 -2.5137 0.0403 -0.6022 C 0 0 2 0 0 0 -1.1073 -0.0769 -0.1583 N 0 0 0 0 0 0 -0.1822 0.8895 -0.0818 C 0 0 0 0 0 0 -0.2790 2.0364 -0.5193 O 0 0 0 0 0 0 -3.2903 1.1260 0.1658 C 0 0 0 0 0 0 -4.1314 1.7847 -0.4835 O 0 0 0 0 0 0 2.3271 0.5919 -0.3793 C 0 0 0 0 0 0 3.6647 0.0069 0.1108 C 0 0 0 0 0 0 4.9694 0.4293 -1.0749 S 0 0 0 0 0 0 -3.1064 1.1916 1.4030 O 0 5 0 0 0 0 0.3824 1.0981 2.5023 H 0 0 0 0 0 0 1.7023 2.0531 1.8473 H 0 0 0 0 0 0 2.0222 0.4700 2.5635 H 0 0 0 0 0 0 -1.5952 -2.8628 1.1088 H 0 0 0 0 0 0 -0.5298 -3.3496 -0.1932 H 0 0 0 0 0 0 -2.9821 -3.4131 -0.8414 H 0 0 0 0 0 0 -2.0293 -2.3731 -1.8847 H 0 0 0 0 0 0 -3.6390 -1.4282 0.5319 H 0 0 0 0 0 0 -4.1653 -1.2550 -1.1198 H 0 0 0 0 0 0 -2.4840 0.3443 -1.6490 H 0 0 0 0 0 0 2.0951 0.1679 -1.3579 H 0 0 0 0 0 0 2.4493 1.6626 -0.5496 H 0 0 0 0 0 0 3.9344 0.4077 1.0877 H 0 0 0 0 0 0 3.6210 -1.0780 0.2008 H 0 0 0 0 0 0 5.9557 -0.1910 -0.4213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M CHG 1 18 -1 M END > ZINC03814168 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_11_3_15_1 > 9_S_10_13_8_28 > 9.60301 > 4.2758e-05 > 1 $$$$ ZINC03814186 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.8920 2.2199 -0.0973 C 0 0 0 0 0 0 2.9533 1.7972 -1.0944 C 0 0 0 0 0 0 3.2037 0.5110 -1.3829 C 0 0 0 0 0 0 2.4882 -0.6478 -0.7086 C 0 0 2 0 0 0 1.2299 -0.2071 -0.0815 N 0 0 0 0 0 0 0.9754 1.1317 0.2492 N 0 0 0 0 0 0 -0.2976 1.2185 0.6393 C 0 0 0 0 0 0 -0.8662 2.2535 0.9980 O 0 0 0 0 0 0 -0.8383 -0.0005 0.4821 N 0 0 0 0 0 0 0.0759 -0.8738 0.0178 C 0 0 0 0 0 0 -0.1271 -2.0439 -0.3161 O 0 0 0 0 0 0 -2.2637 -0.3069 0.7029 C 0 0 0 0 0 0 -3.1475 0.0146 -0.5303 C 0 0 0 0 0 0 -4.6503 -0.1570 -0.2726 C 0 0 0 0 0 0 -5.0279 -0.5679 0.8471 O 0 0 0 0 0 0 3.4428 -1.3027 0.3075 C 0 0 0 0 0 0 3.1038 -1.3548 1.5113 O 0 0 0 0 0 0 -5.4101 0.1366 -1.2217 O 0 5 0 0 0 0 4.5340 -1.7185 -0.1463 O 0 5 0 0 0 0 2.3742 2.5810 0.8113 H 0 0 0 0 0 0 1.3238 3.0503 -0.5187 H 0 0 0 0 0 0 3.5396 2.5775 -1.5538 H 0 0 0 0 0 0 4.0016 0.2385 -2.0568 H 0 0 0 0 0 0 2.2588 -1.3935 -1.4704 H 0 0 0 0 0 0 -2.3819 -1.3583 0.9699 H 0 0 0 0 0 0 -2.6215 0.2568 1.5662 H 0 0 0 0 0 0 -2.9921 1.0451 -0.8479 H 0 0 0 0 0 0 -2.8738 -0.6247 -1.3689 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 M CHG 2 18 -1 19 -1 M END > ZINC03814186 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_5_16_3_24 > 34.8289 > 9.03022e-05 > 1 $$$$ ZINC03814159 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.7477 2.1418 0.9730 C 0 0 0 0 0 0 3.7078 2.3185 -0.0429 C 0 0 0 0 0 0 3.8891 1.3190 -1.0172 C 0 0 0 0 0 0 3.1040 0.1535 -0.9605 C 0 0 0 0 0 0 2.1231 -0.0564 0.0558 C 0 0 0 0 0 0 1.9696 0.9671 1.0194 C 0 0 0 0 0 0 1.4805 -1.3473 -0.1771 C 0 0 0 0 0 0 2.0761 -1.8610 -1.2771 C 0 0 0 0 0 0 3.0349 -0.9812 -1.7420 N 0 0 0 0 0 0 0.4023 -2.0187 0.6204 C 0 0 0 0 0 0 -1.0572 -1.7153 0.2267 C 0 0 1 0 0 0 -2.0595 -2.5999 0.9784 C 0 0 0 0 0 0 -2.1719 -3.7867 0.6098 O 0 0 0 0 0 0 -1.4334 -0.3506 0.5530 N 0 0 0 0 0 0 -1.4549 0.7179 -0.2436 C 0 0 0 0 0 0 -1.0039 0.7299 -1.3884 O 0 0 0 0 0 0 -2.1227 1.9677 0.3240 C 0 0 0 0 0 0 -1.3086 2.6856 1.7826 S 0 0 0 0 0 0 -2.6899 -2.0618 1.9233 O 0 5 0 0 0 0 2.5947 2.9096 1.7170 H 0 0 0 0 0 0 4.2979 3.2216 -0.0774 H 0 0 0 0 0 0 4.6187 1.4486 -1.8014 H 0 0 0 0 0 0 1.2234 0.8444 1.7911 H 0 0 0 0 0 0 1.8135 -2.8164 -1.7088 H 0 0 0 0 0 0 3.5685 -1.1565 -2.5778 H 0 0 0 0 0 0 0.5555 -1.7950 1.6761 H 0 0 0 0 0 0 0.5555 -3.0948 0.5271 H 0 0 0 0 0 0 -1.1978 -1.8981 -0.8396 H 0 0 0 0 0 0 -1.9753 -0.3719 1.4153 H 0 0 0 0 0 0 -2.1754 2.7265 -0.4565 H 0 0 0 0 0 0 -3.1498 1.7130 0.5857 H 0 0 0 0 0 0 -2.2799 3.5586 2.0551 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M CHG 1 19 -1 M END > ZINC03814159 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 11_S_14_12_10_28 > -33.6548 > 0.000124307 > 1 $$$$ ZINC03814163 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.6424 -1.6013 -0.3863 C 0 0 0 0 0 0 -0.9080 -0.2779 -0.2837 C 0 0 0 0 0 0 0.1864 0.6805 0.0092 C 0 0 0 0 0 0 -0.0000 1.8889 0.1766 O 0 0 0 0 0 0 1.4242 0.1231 0.1496 N 0 0 0 0 0 0 1.6654 -1.2548 0.0745 C 0 0 0 0 0 0 0.6864 -2.1334 -0.1846 C 0 0 0 0 0 0 0.9192 -3.4504 -0.2421 O 0 0 0 0 0 0 3.1221 -1.5250 0.3574 C 0 0 0 0 0 0 3.6226 -0.2085 0.9577 C 0 0 0 0 0 0 2.6484 0.8755 0.4459 C 0 0 1 0 0 0 3.2491 1.5499 -0.8003 C 0 0 0 0 0 0 4.0532 2.4854 -0.5875 O 0 0 0 0 0 0 -2.3426 0.2220 -0.4667 C 0 0 0 0 0 0 -3.3197 -0.3644 0.5853 C 0 0 0 0 0 0 -4.7929 -0.0444 0.3137 C 0 0 0 0 0 0 -5.1226 0.3543 -0.8247 O 0 0 0 0 0 0 2.9848 1.0766 -1.9285 O 0 5 0 0 0 0 -5.5856 -0.2612 1.2562 O 0 5 0 0 0 0 -1.4595 -2.2696 -0.6104 H 0 0 0 0 0 0 0.1024 -3.8616 -0.4737 H 0 0 0 0 0 0 3.2559 -2.3670 1.0361 H 0 0 0 0 0 0 3.6238 -1.7452 -0.5858 H 0 0 0 0 0 0 3.5600 -0.2531 2.0443 H 0 0 0 0 0 0 4.6635 -0.0037 0.7011 H 0 0 0 0 0 0 2.4695 1.6373 1.2052 H 0 0 0 0 0 0 -2.3883 1.3113 -0.4339 H 0 0 0 0 0 0 -2.6669 -0.0543 -1.4706 H 0 0 0 0 0 0 -3.2440 -1.4489 0.6301 H 0 0 0 0 0 0 -3.0660 0.0115 1.5760 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 M CHG 2 18 -1 19 -1 M END > ZINC03814163 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 11_S_5_12_10_26 > 32.6943 > 0.000119946 > 1 $$$$ ZINC03814165 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.5313 -3.1672 -0.4942 C 0 0 0 0 0 0 1.6977 -2.2940 0.4566 C 0 0 1 0 0 0 1.3385 -0.9582 -0.2011 C 0 0 0 0 0 0 0.7497 -0.9480 -1.2826 O 0 0 0 0 0 0 1.6821 0.1435 0.4637 N 0 0 0 0 0 0 1.6053 1.5286 0.0351 C 0 0 1 0 0 0 0.2894 2.1997 0.4784 C 0 0 0 0 0 0 -0.9748 1.7314 -0.1786 C 0 0 0 0 0 0 -1.5077 2.2474 -1.3090 C 0 0 0 0 0 0 -2.6800 1.5838 -1.6165 N 0 0 0 0 0 0 -2.9624 0.5978 -0.6940 C 0 0 0 0 0 0 -1.8908 0.6758 0.2466 C 0 0 0 0 0 0 -1.9198 -0.2349 1.3282 C 0 0 0 0 0 0 -2.9573 -1.1799 1.4642 C 0 0 0 0 0 0 -3.9991 -1.2328 0.5171 C 0 0 0 0 0 0 -4.0042 -0.3385 -0.5696 C 0 0 0 0 0 0 2.8405 2.1976 0.6500 C 0 0 0 0 0 0 3.3987 1.5857 1.5961 O 0 0 0 0 0 0 0.2238 -3.2472 0.9103 S 0 0 0 0 0 0 3.1956 3.2977 0.1816 O 0 5 0 0 0 0 3.4390 -2.6458 -0.8007 H 0 0 0 0 0 0 2.8302 -4.0983 -0.0138 H 0 0 0 0 0 0 1.9737 -3.4162 -1.3980 H 0 0 0 0 0 0 2.2736 -2.1096 1.3646 H 0 0 0 0 0 0 2.3204 0.1102 1.2586 H 0 0 0 0 0 0 1.7054 1.5889 -1.0496 H 0 0 0 0 0 0 0.1757 2.1154 1.5591 H 0 0 0 0 0 0 0.3785 3.2687 0.2797 H 0 0 0 0 0 0 -1.0548 3.0515 -1.8716 H 0 0 0 0 0 0 -3.2133 1.7871 -2.4463 H 0 0 0 0 0 0 -1.1148 -0.2106 2.0481 H 0 0 0 0 0 0 -2.9422 -1.8714 2.2937 H 0 0 0 0 0 0 -4.7882 -1.9618 0.6222 H 0 0 0 0 0 0 -4.7965 -0.3749 -1.3012 H 0 0 0 0 0 0 -0.5307 -2.6651 -0.0322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 19 35 1 0 0 0 M CHG 1 20 -1 M END > ZINC03814165 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_19_3_1_24 > 6_S_5_17_7_26 > -39.1247 > 0.000109383 > 1 $$$$ ZINC03814169 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.5342 2.6574 1.6405 C 0 0 0 0 0 0 1.6785 2.1083 0.4873 C 0 0 2 0 0 0 1.0309 0.7674 0.8695 C 0 0 0 0 0 0 0.3996 0.6720 1.9219 O 0 0 0 0 0 0 1.1966 -0.2480 0.0227 N 0 0 0 0 0 0 0.8837 -1.6516 0.2169 C 0 0 1 0 0 0 -0.4269 -2.0387 -0.4964 C 0 0 0 0 0 0 -1.6859 -1.3876 -0.0061 C 0 0 0 0 0 0 -2.5333 -1.9052 0.9117 C 0 0 0 0 0 0 -3.5911 -1.0383 1.1096 N 0 0 0 0 0 0 -3.4768 0.0906 0.3249 C 0 0 0 0 0 0 -2.2680 -0.1093 -0.4083 C 0 0 0 0 0 0 -1.8906 0.9098 -1.3138 C 0 0 0 0 0 0 -2.6735 2.0708 -1.4794 C 0 0 0 0 0 0 -3.8608 2.2385 -0.7394 C 0 0 0 0 0 0 -4.2671 1.2434 0.1694 C 0 0 0 0 0 0 2.0934 -2.4056 -0.3506 C 0 0 0 0 0 0 2.8669 -1.7528 -1.0973 O 0 0 0 0 0 0 2.7342 2.0929 -1.0004 S 0 0 0 0 0 0 2.2155 -3.6097 -0.0484 O 0 5 0 0 0 0 3.3711 1.9929 1.8583 H 0 0 0 0 0 0 2.9365 3.6410 1.4000 H 0 0 0 0 0 0 1.9464 2.7567 2.5538 H 0 0 0 0 0 0 0.8626 2.8055 0.2965 H 0 0 0 0 0 0 1.8795 -0.1794 -0.7291 H 0 0 0 0 0 0 0.8142 -1.8820 1.2810 H 0 0 0 0 0 0 -0.3345 -1.8509 -1.5663 H 0 0 0 0 0 0 -0.5530 -3.1180 -0.4006 H 0 0 0 0 0 0 -2.3743 -2.8526 1.4069 H 0 0 0 0 0 0 -4.3165 -1.2177 1.7850 H 0 0 0 0 0 0 -0.9747 0.7905 -1.8747 H 0 0 0 0 0 0 -2.3547 2.8340 -2.1739 H 0 0 0 0 0 0 -4.4556 3.1303 -0.8665 H 0 0 0 0 0 0 -5.1734 1.3658 0.7421 H 0 0 0 0 0 0 3.2895 0.8948 -0.7596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 19 35 1 0 0 0 M CHG 1 20 -1 M END > ZINC03814169 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_19_3_1_24 > 6_S_5_17_7_26 > -38.3707 > 7.98885e-05 > 1 $$$$ ZINC03814172 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.8531 -2.1792 0.2569 C 0 0 0 0 0 0 2.2983 -0.7101 0.1167 C 0 0 1 0 0 0 3.5415 -0.5513 -0.7812 C 0 0 0 0 0 0 5.0037 -1.3368 -0.0353 S 0 0 0 0 0 0 1.1498 0.1303 -0.4554 C 0 0 0 0 0 0 0.6663 -0.1615 -1.5493 O 0 0 0 0 0 0 0.7392 1.1637 0.2793 N 0 0 0 0 0 0 -0.2086 2.2043 -0.0806 C 0 0 1 0 0 0 -1.6307 1.8870 0.4233 C 0 0 0 0 0 0 -2.3195 0.6974 -0.1756 C 0 0 0 0 0 0 -3.0629 0.7058 -1.3048 C 0 0 0 0 0 0 -3.5521 -0.5632 -1.5493 N 0 0 0 0 0 0 -3.1440 -1.4598 -0.5836 C 0 0 0 0 0 0 -2.3593 -0.6771 0.3167 C 0 0 0 0 0 0 -1.8024 -1.3465 1.4311 C 0 0 0 0 0 0 -2.0117 -2.7256 1.6381 C 0 0 0 0 0 0 -2.7886 -3.4707 0.7290 C 0 0 0 0 0 0 -3.3594 -2.8359 -0.3900 C 0 0 0 0 0 0 0.3541 3.4880 0.5395 C 0 0 0 0 0 0 1.1864 3.3443 1.4703 O 0 0 0 0 0 0 -0.0595 4.5762 0.0909 O 0 5 0 0 0 0 1.6748 -2.6321 -0.7189 H 0 0 0 0 0 0 2.6017 -2.7773 0.7748 H 0 0 0 0 0 0 0.9262 -2.2529 0.8257 H 0 0 0 0 0 0 2.5354 -0.3260 1.1102 H 0 0 0 0 0 0 3.3625 -0.9822 -1.7673 H 0 0 0 0 0 0 3.7604 0.5071 -0.9335 H 0 0 0 0 0 0 5.8666 -0.9229 -0.9673 H 0 0 0 0 0 0 1.2787 1.5018 1.0752 H 0 0 0 0 0 0 -0.2208 2.3395 -1.1631 H 0 0 0 0 0 0 -1.6225 1.7764 1.5076 H 0 0 0 0 0 0 -2.2561 2.7587 0.2258 H 0 0 0 0 0 0 -3.2211 1.5866 -1.9109 H 0 0 0 0 0 0 -4.0933 -0.7831 -2.3697 H 0 0 0 0 0 0 -1.1944 -0.7815 2.1225 H 0 0 0 0 0 0 -1.5665 -3.2101 2.4946 H 0 0 0 0 0 0 -2.9424 -4.5272 0.8882 H 0 0 0 0 0 0 -3.9534 -3.3998 -1.0924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 1 21 -1 M END > ZINC03814172 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_3_5_1_25 > 8_S_7_19_9_30 > -35.3973 > 9.73827e-05 > 1 $$$$ ZINC03814171 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.8495 1.9310 -0.2164 C 0 0 0 0 0 0 -2.8774 0.5094 -0.7449 C 0 0 0 0 0 0 -1.8874 -0.3824 0.0222 C 0 0 2 0 0 0 -0.5962 0.2933 0.3382 N 0 0 0 0 0 0 0.3513 -0.3946 1.0232 C 0 0 0 0 0 0 0.0993 -1.2997 1.8184 O 0 0 0 0 0 0 1.8137 -0.0313 0.7672 C 0 0 2 0 0 0 2.0119 1.4925 0.6987 C 0 0 0 0 0 0 0.8793 2.2502 0.0075 C 0 0 0 0 0 0 1.1113 3.3919 -0.3919 O 0 0 0 0 0 0 -0.3508 1.6826 -0.0783 N 0 0 0 0 0 0 -1.4763 2.5174 -0.5323 C 0 0 0 0 0 0 2.2809 -0.7690 -0.5087 C 0 0 0 0 0 0 4.0989 -0.7787 -0.6019 S 0 0 0 0 0 0 -1.6940 -1.6831 -0.7914 C 0 0 0 0 0 0 -2.5796 -2.5575 -0.6775 O 0 0 0 0 0 0 -0.7137 -1.7387 -1.5708 O 0 5 0 0 0 0 -3.6313 2.5279 -0.6858 H 0 0 0 0 0 0 -3.0359 1.9398 0.8582 H 0 0 0 0 0 0 -2.6364 0.5082 -1.8101 H 0 0 0 0 0 0 -3.8783 0.0845 -0.6616 H 0 0 0 0 0 0 -2.3455 -0.6639 0.9716 H 0 0 0 0 0 0 2.3822 -0.4158 1.6141 H 0 0 0 0 0 0 2.0866 1.8880 1.7111 H 0 0 0 0 0 0 2.9505 1.7412 0.2048 H 0 0 0 0 0 0 -1.3747 2.6567 -1.6099 H 0 0 0 0 0 0 -1.4163 3.5122 -0.0869 H 0 0 0 0 0 0 1.9279 -1.8030 -0.5165 H 0 0 0 0 0 0 1.8669 -0.3017 -1.4037 H 0 0 0 0 0 0 4.2749 -1.5892 0.4455 H 0 0 0 0 0 0 1 12 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 22 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 1 17 -1 M END > ZINC03814171 > 4 > CORINA 3.44 0027 09.01.2008 > 0.97 > 3_S_4_15_2_22 > 7_S_13_5_8_23 > 10.7912 > 6.28153e-05 > 1 $$$$ ZINC03814177 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.9130 1.0306 2.2867 C 0 0 0 0 0 0 3.5468 2.1308 1.6809 C 0 0 0 0 0 0 3.3987 2.3481 0.2984 C 0 0 0 0 0 0 2.6298 1.4626 -0.4816 C 0 0 0 0 0 0 2.0336 0.3195 0.1088 C 0 0 0 0 0 0 2.1607 0.1346 1.5040 C 0 0 0 0 0 0 1.2592 -0.7162 -0.7223 C 0 0 2 0 0 0 -0.2093 -0.6366 -0.6705 N 0 0 0 0 0 0 -0.8812 -1.8698 -0.2198 C 0 0 1 0 0 0 0.0834 -3.0456 -0.4636 C 0 0 0 0 0 0 1.7597 -2.4067 -0.2889 S 0 0 0 0 0 0 -1.2706 -1.8221 1.2659 C 0 0 0 0 0 0 -1.9449 -2.7847 1.6862 O 0 0 0 0 0 0 -0.8704 0.5029 -0.9900 C 0 0 0 0 0 0 -0.2947 1.4545 -1.5333 O 0 0 0 0 0 0 -2.3948 0.5973 -0.7846 C 0 0 0 0 0 0 -2.9526 2.0058 -1.0558 C 0 0 0 0 0 0 -4.7648 1.9925 -0.9376 S 0 0 0 0 0 0 2.4175 1.7715 -1.7926 O 0 0 0 0 0 0 -0.9546 -0.8128 1.9313 O 0 5 0 0 0 0 2.9939 0.8679 3.3514 H 0 0 0 0 0 0 4.1230 2.8199 2.2790 H 0 0 0 0 0 0 3.8513 3.2130 -0.1624 H 0 0 0 0 0 0 1.6666 -0.7024 1.9800 H 0 0 0 0 0 0 1.5402 -0.6013 -1.7693 H 0 0 0 0 0 0 -1.7947 -2.0509 -0.7850 H 0 0 0 0 0 0 -0.0856 -3.8895 0.2078 H 0 0 0 0 0 0 -0.0385 -3.4119 -1.4819 H 0 0 0 0 0 0 -2.8790 -0.1232 -1.4426 H 0 0 0 0 0 0 -2.6436 0.3194 0.2391 H 0 0 0 0 0 0 -2.5484 2.7146 -0.3318 H 0 0 0 0 0 0 -2.6718 2.3566 -2.0495 H 0 0 0 0 0 0 -4.9207 3.3136 -1.0573 H 0 0 0 0 0 0 1.4758 1.7175 -1.9549 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M CHG 1 20 -1 M END > ZINC03814177 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_11_8_5_25 > 9_R_8_10_12_26 > -21.83 > 0.000120785 > 1 $$$$ ZINC03814189 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.5262 0.1414 2.4511 C 0 0 0 0 0 0 2.8669 -0.0207 1.0650 C 0 0 2 0 0 0 3.5505 0.8796 0.0131 C 0 0 0 0 0 0 5.0820 0.0893 -0.5590 S 0 0 0 0 0 0 1.3533 0.2767 1.1341 C 0 0 0 0 0 0 1.0066 1.2421 1.8223 O 0 0 0 0 0 0 0.4377 -0.5571 0.5658 N 0 0 0 0 0 0 0.6851 -1.7333 -0.2983 C 0 0 1 0 0 0 -0.6883 -2.1427 -0.8561 C 0 0 0 0 0 0 -1.6841 -1.6453 0.1798 C 0 0 1 0 0 0 -1.0126 -0.3884 0.7858 C 0 0 2 0 0 0 -1.5626 0.9532 0.2790 C 0 0 0 0 0 0 -1.2242 1.4296 -1.0066 C 0 0 0 0 0 0 -1.7419 2.6528 -1.4722 C 0 0 0 0 0 0 -2.6031 3.4107 -0.6559 C 0 0 0 0 0 0 -2.9440 2.9436 0.6281 C 0 0 0 0 0 0 -2.4249 1.7195 1.0935 C 0 0 0 0 0 0 -3.1315 -1.4975 -0.3188 C 0 0 0 0 0 0 -3.4761 -1.7877 -1.4660 O 0 0 0 0 0 0 -3.9680 -1.0889 0.6492 O 0 0 0 0 0 0 -5.3224 -0.8455 0.3208 C 0 0 0 0 0 0 1.6702 -1.4886 -1.4509 C 0 0 0 0 0 0 1.4133 -0.5567 -2.2402 O 0 0 0 0 0 0 2.7018 -2.1915 -1.4688 O 0 5 0 0 0 0 3.0143 -0.4615 3.2012 H 0 0 0 0 0 0 4.5677 -0.1782 2.4256 H 0 0 0 0 0 0 3.5039 1.1791 2.7853 H 0 0 0 0 0 0 3.0035 -1.0669 0.8028 H 0 0 0 0 0 0 2.9105 1.0436 -0.8550 H 0 0 0 0 0 0 3.7730 1.8637 0.4247 H 0 0 0 0 0 0 4.4307 -0.9368 -1.1440 H 0 0 0 0 0 0 1.0747 -2.5326 0.3328 H 0 0 0 0 0 0 -0.7538 -3.2180 -1.0184 H 0 0 0 0 0 0 -0.8769 -1.6588 -1.8174 H 0 0 0 0 0 0 -1.7050 -2.4016 0.9639 H 0 0 0 0 0 0 -1.1752 -0.4175 1.8641 H 0 0 0 0 0 0 -0.5610 0.8559 -1.6410 H 0 0 0 0 0 0 -1.4683 3.0036 -2.4563 H 0 0 0 0 0 0 -2.9948 4.3508 -1.0139 H 0 0 0 0 0 0 -3.5983 3.5257 1.2591 H 0 0 0 0 0 0 -2.6868 1.3683 2.0803 H 0 0 0 0 0 0 -5.8649 -0.5113 1.2046 H 0 0 0 0 0 0 -5.8008 -1.7510 -0.0544 H 0 0 0 0 0 0 -5.3995 -0.0688 -0.4414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC03814189 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_5_1_28 > 8_S_7_22_9_32 > 10_S_18_11_9_35 > 11_R_7_12_10_36 > -16.0513 > 9.80246e-05 > 1 $$$$ ZINC03814176 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.9989 0.1493 -2.7148 C 0 0 0 0 0 0 -1.3908 0.5042 -1.3467 C 0 0 1 0 0 0 -2.2436 -0.1097 -0.2143 C 0 0 0 0 0 0 -1.8366 -1.1682 0.2747 O 0 0 0 0 0 0 -3.3273 0.5545 0.2503 N 0 0 0 0 0 0 -3.6517 1.9483 -0.0662 C 0 0 0 0 0 0 -4.8342 2.3315 0.8254 C 0 0 0 0 0 0 -5.4721 1.0085 1.2106 C 0 0 0 0 0 0 -4.3273 -0.0170 1.1693 C 0 0 1 0 0 0 -4.8686 -1.3920 0.7335 C 0 0 0 0 0 0 -5.1343 -1.5449 -0.4809 O 0 0 0 0 0 0 -0.0149 0.0364 -1.2294 N 0 0 1 0 0 0 0.8836 0.4928 0.1396 P 0 0 2 0 0 0 0.7756 1.9167 0.5582 O 0 0 0 0 0 0 2.6008 -0.0014 -0.3010 C 0 0 0 0 0 0 3.5627 0.2990 0.8530 C 0 0 0 0 0 0 4.9888 -0.0996 0.5234 C 0 0 0 0 0 0 5.4444 -1.4023 0.8141 C 0 0 0 0 0 0 6.7660 -1.7751 0.5004 C 0 0 0 0 0 0 7.6352 -0.8472 -0.1055 C 0 0 0 0 0 0 7.1820 0.4539 -0.3983 C 0 0 0 0 0 0 5.8605 0.8273 -0.0849 C 0 0 0 0 0 0 -5.0727 -2.2311 1.6367 O 0 5 0 0 0 0 0.4557 -0.5948 1.2516 O 0 0 0 0 0 0 -2.0365 -0.9310 -2.8656 H 0 0 0 0 0 0 -3.0237 0.5147 -2.7978 H 0 0 0 0 0 0 -1.4260 0.5866 -3.5321 H 0 0 0 0 0 0 -1.3792 1.5886 -1.2494 H 0 0 0 0 0 0 -3.9341 2.0140 -1.1174 H 0 0 0 0 0 0 -2.8072 2.6155 0.1102 H 0 0 0 0 0 0 -4.4634 2.8223 1.7259 H 0 0 0 0 0 0 -5.5316 3.0119 0.3365 H 0 0 0 0 0 0 -5.9606 1.0354 2.1843 H 0 0 0 0 0 0 -6.2355 0.7531 0.4723 H 0 0 0 0 0 0 -3.8672 -0.1142 2.1530 H 0 0 0 0 0 0 0.0183 -0.9652 -1.4039 H 0 0 0 0 0 0 2.6075 -1.0651 -0.5365 H 0 0 0 0 0 0 2.8957 0.5407 -1.1990 H 0 0 0 0 0 0 3.5259 1.3622 1.0957 H 0 0 0 0 0 0 3.2346 -0.2257 1.7517 H 0 0 0 0 0 0 4.7811 -2.1191 1.2774 H 0 0 0 0 0 0 7.1113 -2.7737 0.7249 H 0 0 0 0 0 0 8.6486 -1.1336 -0.3461 H 0 0 0 0 0 0 7.8471 1.1665 -0.8637 H 0 0 0 0 0 0 5.5171 1.8262 -0.3133 H 0 0 0 0 0 0 -0.4526 -0.8776 1.1221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 13 24 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 24 46 1 0 0 0 M CHG 1 23 -1 M END > ZINC03814176 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_12_3_1_28 > 9_S_5_10_8_35 > 13_S_24_14_12_15 > -62.7582 > 7.20066e-05 > 1 $$$$ ZINC03775164 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -1.9100 -1.8314 1.7602 C 0 0 0 0 0 0 -1.3915 -1.1680 0.4724 C 0 0 1 0 0 0 -2.2155 0.0600 0.0404 C 0 0 0 0 0 0 -1.7305 1.1748 0.2618 O 0 0 0 0 0 0 -3.4002 -0.1254 -0.5901 N 0 0 0 0 0 0 -3.8344 -1.3859 -1.2005 C 0 0 0 0 0 0 -5.1072 -1.0703 -1.9875 C 0 0 0 0 0 0 -5.6394 0.2109 -1.3705 C 0 0 0 0 0 0 -4.4080 0.9292 -0.7921 C 0 0 1 0 0 0 -4.8004 1.6515 0.5106 C 0 0 0 0 0 0 -5.0984 2.8611 0.4180 O 0 0 0 0 0 0 -0.0069 -0.7488 0.6568 N 0 0 0 0 0 0 1.0886 -1.4749 0.4248 C 0 0 0 0 0 0 1.0473 -2.6541 0.0732 O 0 0 0 0 0 0 2.4410 -0.7840 0.6231 C 0 0 2 0 0 0 3.2550 -0.8265 -0.6890 C 0 0 0 0 0 0 4.4294 0.1394 -0.7065 C 0 0 0 0 0 0 4.2148 1.5039 -0.9947 C 0 0 0 0 0 0 5.2991 2.4024 -1.0139 C 0 0 0 0 0 0 6.6024 1.9406 -0.7463 C 0 0 0 0 0 0 6.8206 0.5793 -0.4590 C 0 0 0 0 0 0 5.7366 -0.3199 -0.4403 C 0 0 0 0 0 0 3.3995 -1.5785 1.9460 S 0 0 0 0 0 0 -4.8762 0.9535 1.5482 O 0 5 0 0 0 0 -2.9490 -2.1437 1.6551 H 0 0 0 0 0 0 -1.8720 -1.1360 2.6000 H 0 0 0 0 0 0 -1.3221 -2.7114 2.0199 H 0 0 0 0 0 0 -1.4116 -1.9020 -0.3327 H 0 0 0 0 0 0 -3.0734 -1.8127 -1.8545 H 0 0 0 0 0 0 -4.0565 -2.1040 -0.4107 H 0 0 0 0 0 0 -4.8503 -0.8807 -3.0303 H 0 0 0 0 0 0 -5.8330 -1.8834 -1.9652 H 0 0 0 0 0 0 -6.1782 0.8368 -2.0815 H 0 0 0 0 0 0 -6.3405 -0.0452 -0.5727 H 0 0 0 0 0 0 -4.0138 1.6574 -1.5014 H 0 0 0 0 0 0 0.0702 0.2353 0.8871 H 0 0 0 0 0 0 2.2689 0.2560 0.9039 H 0 0 0 0 0 0 3.6085 -1.8406 -0.8812 H 0 0 0 0 0 0 2.6100 -0.5778 -1.5337 H 0 0 0 0 0 0 3.2177 1.8679 -1.1992 H 0 0 0 0 0 0 5.1287 3.4468 -1.2315 H 0 0 0 0 0 0 7.4330 2.6309 -0.7579 H 0 0 0 0 0 0 7.8185 0.2239 -0.2484 H 0 0 0 0 0 0 5.9090 -1.3615 -0.2101 H 0 0 0 0 0 0 2.9829 -2.8091 1.6251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 M CHG 1 24 -1 M END > ZINC03775164 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_12_3_1_28 > 9_S_5_10_8_35 > 15_S_23_13_16_37 > -8.87899 > 8.55131e-05 > 1 $$$$ ZINC03812851 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 2.0389 -1.9145 -1.5691 C 0 0 0 0 0 0 1.1804 -1.4719 -0.3694 C 0 0 1 0 0 0 1.5583 -0.0495 0.0490 C 0 0 0 0 0 0 0.7990 0.8607 -0.2989 O 0 0 0 0 0 0 2.6886 0.1502 0.7630 N 0 0 0 0 0 0 3.3708 -0.8698 1.5635 C 0 0 0 0 0 0 4.4767 -0.1389 2.3268 C 0 0 0 0 0 0 4.7309 1.1293 1.5281 C 0 0 0 0 0 0 3.4040 1.4345 0.8138 C 0 0 1 0 0 0 3.6785 2.0065 -0.5917 C 0 0 0 0 0 0 3.8482 1.1778 -1.5176 O 0 0 0 0 0 0 -1.1985 -1.8506 0.2796 C 0 0 1 0 0 0 -2.5522 -1.1284 0.1173 C 0 0 0 0 0 0 -2.5626 0.2843 0.7257 C 0 0 0 0 0 0 -3.8801 0.9986 0.4933 C 0 0 0 0 0 0 -3.9513 2.0831 -0.4064 C 0 0 0 0 0 0 -5.1765 2.7436 -0.6220 C 0 0 0 0 0 0 -6.3346 2.3224 0.0599 C 0 0 0 0 0 0 -6.2666 1.2406 0.9591 C 0 0 0 0 0 0 -5.0415 0.5805 1.1763 C 0 0 0 0 0 0 -1.3734 -3.3426 0.0159 C 0 0 0 0 0 0 -1.2915 -3.7050 -1.1820 O 0 0 0 0 0 0 3.7434 3.2476 -0.6967 O 0 5 0 0 0 0 -0.2395 -1.4565 -0.7585 N 0 3 0 0 0 0 -1.4727 -4.0820 1.0086 O 0 5 0 0 0 0 1.7624 -2.9133 -1.9092 H 0 0 0 0 0 0 1.9366 -1.2271 -2.4112 H 0 0 0 0 0 0 3.0991 -1.9362 -1.3143 H 0 0 0 0 0 0 1.3279 -2.1766 0.4496 H 0 0 0 0 0 0 2.6912 -1.3796 2.2478 H 0 0 0 0 0 0 3.8148 -1.6124 0.8998 H 0 0 0 0 0 0 5.3747 -0.7436 2.4572 H 0 0 0 0 0 0 4.1134 0.1340 3.3183 H 0 0 0 0 0 0 5.5201 0.9379 0.7974 H 0 0 0 0 0 0 5.0622 1.9641 2.1456 H 0 0 0 0 0 0 2.8098 2.1491 1.3843 H 0 0 0 0 0 0 -0.8029 -1.6872 1.2840 H 0 0 0 0 0 0 -2.8357 -1.0900 -0.9359 H 0 0 0 0 0 0 -3.3300 -1.7189 0.6063 H 0 0 0 0 0 0 -2.3804 0.2314 1.8001 H 0 0 0 0 0 0 -1.7549 0.8874 0.3108 H 0 0 0 0 0 0 -3.0677 2.4158 -0.9330 H 0 0 0 0 0 0 -5.2255 3.5742 -1.3109 H 0 0 0 0 0 0 -7.2739 2.8290 -0.1066 H 0 0 0 0 0 0 -7.1536 0.9150 1.4824 H 0 0 0 0 0 0 -4.9959 -0.2506 1.8658 H 0 0 0 0 0 0 -0.4465 -0.5504 -1.1505 H 0 0 0 0 0 0 -0.4349 -2.2362 -1.3957 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 24 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 24 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M CHG 3 23 -1 24 1 25 -1 M END > ZINC03812851 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_24_3_1_29 > 9_S_5_10_8_36 > 12_S_24_21_13_37 > -121.529 > 5.62e-05 > 1 $$$$ ZINC03814183 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.4759 -1.8724 -1.6113 C 0 0 0 0 0 0 1.5994 -1.5136 -0.3969 C 0 0 1 0 0 0 1.8479 -0.0616 0.0178 C 0 0 0 0 0 0 1.0021 0.7730 -0.3201 O 0 0 0 0 0 0 2.9623 0.2439 0.7194 N 0 0 0 0 0 0 3.7531 -0.7088 1.5028 C 0 0 0 0 0 0 4.7921 0.1227 2.2571 C 0 0 0 0 0 0 4.9091 1.4144 1.4644 C 0 0 0 0 0 0 3.5477 1.5924 0.7723 C 0 0 1 0 0 0 3.7415 2.2014 -0.6309 C 0 0 0 0 0 0 3.9882 1.4025 -1.5654 O 0 0 0 0 0 0 -0.7262 -2.1194 0.2836 C 0 0 1 0 0 0 -2.1224 -1.4687 0.1855 C 0 0 0 0 0 0 -2.2144 -0.1298 0.9366 C 0 0 0 0 0 0 -3.5261 0.5860 0.6790 C 0 0 0 0 0 0 -3.5499 1.7628 -0.0987 C 0 0 0 0 0 0 -4.7673 2.4288 -0.3387 C 0 0 0 0 0 0 -5.9665 1.9196 0.1980 C 0 0 0 0 0 0 -5.9460 0.7454 0.9738 C 0 0 0 0 0 0 -4.7285 0.0795 1.2149 C 0 0 0 0 0 0 -7.1494 2.5586 -0.0290 O 0 0 0 0 0 0 -0.8214 -3.6103 -0.0261 C 0 0 0 0 0 0 -0.6898 -3.9370 -1.2300 O 0 0 0 0 0 0 3.6671 3.4428 -0.7263 O 0 5 0 0 0 0 0.1785 -1.6300 -0.7630 N 0 3 0 0 0 0 -0.9268 -4.3805 0.9423 O 0 5 0 0 0 0 2.2968 -1.1959 -2.4494 H 0 0 0 0 0 0 3.5376 -1.7962 -1.3733 H 0 0 0 0 0 0 2.2876 -2.8917 -1.9507 H 0 0 0 0 0 0 1.8250 -2.2026 0.4175 H 0 0 0 0 0 0 3.1371 -1.2877 2.1924 H 0 0 0 0 0 0 4.2589 -1.3995 0.8273 H 0 0 0 0 0 0 5.7470 -0.3913 2.3713 H 0 0 0 0 0 0 4.4174 0.3526 3.2553 H 0 0 0 0 0 0 5.7016 1.3056 0.7204 H 0 0 0 0 0 0 5.1668 2.2739 2.0832 H 0 0 0 0 0 0 2.8946 2.2393 1.3590 H 0 0 0 0 0 0 -0.3128 -1.9733 1.2835 H 0 0 0 0 0 0 -2.3992 -1.3359 -0.8616 H 0 0 0 0 0 0 -2.8718 -2.1468 0.6000 H 0 0 0 0 0 0 -2.1089 -0.2950 2.0099 H 0 0 0 0 0 0 -1.3938 0.5278 0.6506 H 0 0 0 0 0 0 -2.6347 2.1630 -0.5126 H 0 0 0 0 0 0 -4.7648 3.3291 -0.9348 H 0 0 0 0 0 0 -6.8650 0.3537 1.3843 H 0 0 0 0 0 0 -4.7218 -0.8224 1.8100 H 0 0 0 0 0 0 -7.0531 3.3323 -0.5612 H 0 0 0 0 0 0 -0.1200 -0.7463 -1.1472 H 0 0 0 0 0 0 0.0424 -2.4210 -1.4034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 25 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M CHG 3 24 -1 25 1 26 -1 M END > ZINC03814183 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_25_3_1_30 > 9_S_5_10_8_37 > 12_S_25_22_13_38 > -127.931 > 4.87793e-05 > 1 $$$$ ZINC03814199 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 2.9822 5.2444 -1.6540 C 0 0 0 0 0 0 1.7732 4.4345 -2.1283 C 0 0 0 0 0 0 1.3876 3.5342 -1.1028 O 0 0 0 0 0 0 0.3711 2.6890 -1.3169 C 0 0 0 0 0 0 -0.3294 2.6633 -2.3314 O 0 0 0 0 0 0 0.1251 1.7892 -0.0975 C 0 0 2 0 0 0 1.3997 1.0007 0.2879 C 0 0 0 0 0 0 1.2649 0.1457 1.5583 C 0 0 0 0 0 0 2.5635 -0.5579 1.8897 C 0 0 0 0 0 0 2.8188 -1.8332 1.3452 C 0 0 0 0 0 0 4.0258 -2.4965 1.6379 C 0 0 0 0 0 0 4.9806 -1.8861 2.4743 C 0 0 0 0 0 0 4.7278 -0.6115 3.0184 C 0 0 0 0 0 0 3.5204 0.0534 2.7267 C 0 0 0 0 0 0 -2.0537 0.5264 0.4363 C 0 0 1 0 0 0 -2.4273 1.6670 1.4210 C 0 0 0 0 0 0 -3.3103 -0.0244 -0.2969 C 0 0 0 0 0 0 -4.3573 0.6030 -0.1260 O 0 0 0 0 0 0 -3.3176 -1.1141 -1.1173 N 0 0 0 0 0 0 -4.6015 -1.6857 -1.5566 C 0 0 0 0 0 0 -4.2782 -2.8684 -2.4750 C 0 0 0 0 0 0 -2.8760 -3.2736 -2.0575 C 0 0 0 0 0 0 -2.2339 -1.9338 -1.6985 C 0 0 2 0 0 0 -0.9562 -2.0604 -0.8836 C 0 0 0 0 0 0 -1.0635 -2.4998 0.2724 O 0 0 0 0 0 0 -0.9927 0.9173 -0.5243 N 0 3 0 0 0 0 -0.0352 -1.3131 -1.2768 O 0 5 0 0 0 0 2.7457 5.8185 -0.7579 H 0 0 0 0 0 0 3.8257 4.5927 -1.4241 H 0 0 0 0 0 0 3.3044 5.9458 -2.4239 H 0 0 0 0 0 0 2.0250 3.8809 -3.0344 H 0 0 0 0 0 0 0.9437 5.1008 -2.3702 H 0 0 0 0 0 0 -0.1589 2.4417 0.7240 H 0 0 0 0 0 0 1.7202 0.3692 -0.5428 H 0 0 0 0 0 0 2.2220 1.6985 0.4524 H 0 0 0 0 0 0 0.9578 0.7558 2.4081 H 0 0 0 0 0 0 0.5011 -0.6210 1.4311 H 0 0 0 0 0 0 2.0847 -2.3047 0.7022 H 0 0 0 0 0 0 4.2140 -3.4747 1.2198 H 0 0 0 0 0 0 5.9052 -2.3976 2.6989 H 0 0 0 0 0 0 5.4603 -0.1455 3.6610 H 0 0 0 0 0 0 3.3344 1.0300 3.1482 H 0 0 0 0 0 0 -1.6835 -0.2777 1.0673 H 0 0 0 0 0 0 -2.7001 2.5852 0.8993 H 0 0 0 0 0 0 -3.2803 1.3825 2.0405 H 0 0 0 0 0 0 -1.6238 1.8843 2.1238 H 0 0 0 0 0 0 -5.1510 -2.0317 -0.6790 H 0 0 0 0 0 0 -5.2236 -0.9491 -2.0682 H 0 0 0 0 0 0 -4.2694 -2.5390 -3.5150 H 0 0 0 0 0 0 -4.9991 -3.6822 -2.3882 H 0 0 0 0 0 0 -2.3326 -3.8038 -2.8401 H 0 0 0 0 0 0 -2.9150 -3.9208 -1.1786 H 0 0 0 0 0 0 -1.9658 -1.4479 -2.6386 H 0 0 0 0 0 0 -1.4045 1.3588 -1.3361 H 0 0 0 0 0 0 -0.5665 0.0297 -0.8702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 M CHG 2 26 1 27 -1 M END > ZINC03814199 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_26_4_7_33 > 15_S_26_17_16_43 > 23_R_19_24_22_53 > -111.762 > 0.000139497 > 1 $$$$ ZINC03814192 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.1469 1.9081 -0.4090 C 0 0 0 0 0 0 -1.8163 0.5477 -0.6977 C 0 0 2 0 0 0 -3.3178 0.6635 -0.4439 C 0 0 0 0 0 0 -3.8184 0.7769 0.8718 C 0 0 0 0 0 0 -5.2045 0.8775 1.0990 C 0 0 0 0 0 0 -6.0995 0.8702 0.0122 C 0 0 0 0 0 0 -5.6065 0.7628 -1.3024 C 0 0 0 0 0 0 -4.2202 0.6605 -1.5295 C 0 0 0 0 0 0 -1.1574 -0.6449 0.0658 C 0 0 1 0 0 0 -1.8748 -2.0029 -0.1629 C 0 0 0 0 0 0 -1.8715 -3.0044 1.3578 S 0 0 0 0 0 0 0.3249 -0.7985 -0.3103 C 0 0 0 0 0 0 0.6719 -0.7652 -1.4918 O 0 0 0 0 0 0 1.1735 -0.9730 0.7010 N 0 0 0 0 0 0 2.5864 -1.2979 0.6325 C 0 0 1 0 0 0 3.4560 -0.0531 0.9028 C 0 0 0 0 0 0 3.2607 1.1208 -0.0471 C 0 0 0 0 0 0 3.5890 0.9900 -1.4120 C 0 0 0 0 0 0 3.3969 2.0712 -2.2939 C 0 0 0 0 0 0 2.8797 3.2900 -1.8134 C 0 0 0 0 0 0 2.5525 3.4256 -0.4502 C 0 0 0 0 0 0 2.7417 2.3428 0.4308 C 0 0 0 0 0 0 2.7981 -2.3826 1.6954 C 0 0 0 0 0 0 1.8770 -2.5359 2.5375 O 0 0 0 0 0 0 3.8732 -3.0141 1.6666 O 0 5 0 0 0 0 -1.2087 2.1681 0.6477 H 0 0 0 0 0 0 -0.0925 1.9095 -0.6882 H 0 0 0 0 0 0 -1.6262 2.7052 -0.9772 H 0 0 0 0 0 0 -1.6880 0.3533 -1.7641 H 0 0 0 0 0 0 -3.1405 0.7804 1.7132 H 0 0 0 0 0 0 -5.5784 0.9565 2.1093 H 0 0 0 0 0 0 -7.1625 0.9449 0.1874 H 0 0 0 0 0 0 -6.2909 0.7560 -2.1378 H 0 0 0 0 0 0 -3.8516 0.5766 -2.5417 H 0 0 0 0 0 0 -1.2095 -0.4027 1.1278 H 0 0 0 0 0 0 -2.9139 -1.8748 -0.4597 H 0 0 0 0 0 0 -1.4047 -2.5750 -0.9648 H 0 0 0 0 0 0 -0.5389 -3.0667 1.5178 H 0 0 0 0 0 0 0.8355 -1.2436 1.6228 H 0 0 0 0 0 0 2.8325 -1.7295 -0.3385 H 0 0 0 0 0 0 4.5051 -0.3490 0.8602 H 0 0 0 0 0 0 3.2919 0.2795 1.9285 H 0 0 0 0 0 0 3.9689 0.0495 -1.7844 H 0 0 0 0 0 0 3.6379 1.9571 -3.3401 H 0 0 0 0 0 0 2.7274 4.1161 -2.4914 H 0 0 0 0 0 0 2.1488 4.3557 -0.0795 H 0 0 0 0 0 0 2.4785 2.4459 1.4733 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 9 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03814192 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_9_1_29 > 9_R_10_12_2_35 > 15_S_14_23_16_40 > -19.2071 > 6.31861e-05 > 1 $$$$ ZINC03814195 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 1.8141 2.2518 -0.9054 C 0 0 0 0 0 0 1.9698 0.7160 -0.8546 C 0 0 1 0 0 0 3.4157 0.3503 -0.5278 C 0 0 0 0 0 0 4.0058 0.7717 0.6838 C 0 0 0 0 0 0 5.3404 0.4342 0.9807 C 0 0 0 0 0 0 6.0959 -0.3237 0.0657 C 0 0 0 0 0 0 5.5149 -0.7438 -1.1462 C 0 0 0 0 0 0 4.1796 -0.4071 -1.4423 C 0 0 0 0 0 0 0.9296 0.0199 0.0780 C 0 0 2 0 0 0 1.1562 -1.5088 0.2445 C 0 0 0 0 0 0 2.0507 -1.9140 1.7781 S 0 0 0 0 0 0 -0.4961 0.2454 -0.4509 C 0 0 0 0 0 0 -0.8563 -0.3090 -1.4902 O 0 0 0 0 0 0 -1.2841 1.0463 0.2661 N 0 0 0 0 0 0 -2.6330 1.4875 -0.0416 C 0 0 1 0 0 0 -3.6875 0.6018 0.6528 C 0 0 0 0 0 0 -3.6972 -0.8661 0.2522 C 0 0 0 0 0 0 -4.2522 -1.2584 -0.9829 C 0 0 0 0 0 0 -4.2527 -2.6157 -1.3594 C 0 0 0 0 0 0 -3.6982 -3.5858 -0.5015 C 0 0 0 0 0 0 -3.1408 -3.1970 0.7324 C 0 0 0 0 0 0 -3.1407 -1.8396 1.1084 C 0 0 0 0 0 0 -2.7016 2.9422 0.4341 C 0 0 0 0 0 0 -1.8345 3.3023 1.2694 O 0 0 0 0 0 0 -3.6187 3.6555 -0.0204 O 0 5 0 0 0 0 1.9518 2.7051 0.0764 H 0 0 0 0 0 0 2.5444 2.6953 -1.5821 H 0 0 0 0 0 0 0.8275 2.5514 -1.2612 H 0 0 0 0 0 0 1.7776 0.3570 -1.8674 H 0 0 0 0 0 0 3.4287 1.3447 1.3954 H 0 0 0 0 0 0 5.7792 0.7546 1.9139 H 0 0 0 0 0 0 7.1186 -0.5837 0.2950 H 0 0 0 0 0 0 6.0919 -1.3255 -1.8496 H 0 0 0 0 0 0 3.7424 -0.7344 -2.3743 H 0 0 0 0 0 0 0.9883 0.4806 1.0652 H 0 0 0 0 0 0 0.2088 -2.0504 0.2870 H 0 0 0 0 0 0 1.6947 -1.9148 -0.6116 H 0 0 0 0 0 0 2.0857 -3.2326 1.5702 H 0 0 0 0 0 0 -0.9108 1.6568 0.9909 H 0 0 0 0 0 0 -2.7918 1.4827 -1.1208 H 0 0 0 0 0 0 -3.5653 0.6801 1.7338 H 0 0 0 0 0 0 -4.6756 1.0150 0.4452 H 0 0 0 0 0 0 -4.6625 -0.5115 -1.6473 H 0 0 0 0 0 0 -4.6699 -2.9071 -2.3114 H 0 0 0 0 0 0 -3.6928 -4.6249 -0.7940 H 0 0 0 0 0 0 -2.7066 -3.9359 1.3888 H 0 0 0 0 0 0 -2.7009 -1.5402 2.0486 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 9 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03814195 > 7 > CORINA 3.44 0027 09.01.2008 > 0.97 > 2_R_3_9_1_29 > 9_S_10_12_2_35 > 15_S_14_23_16_40 > -17.8314 > 6.64339e-05 > 1 $$$$ ZINC03814196 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -3.1011 2.7180 -0.2583 C 0 0 0 0 0 0 -2.1224 1.5978 -0.6540 C 0 0 2 0 0 0 -2.8760 0.2674 -0.6572 C 0 0 0 0 0 0 -3.1650 -0.4091 0.5493 C 0 0 0 0 0 0 -3.8181 -1.6556 0.5266 C 0 0 0 0 0 0 -4.2101 -2.2252 -0.6991 C 0 0 0 0 0 0 -3.9440 -1.5479 -1.9042 C 0 0 0 0 0 0 -3.2771 -0.3075 -1.8829 C 0 0 0 0 0 0 -0.8153 1.5714 0.2035 C 0 0 2 0 0 0 0.0178 2.8768 0.1060 C 0 0 0 0 0 0 -0.4390 4.0857 1.3895 S 0 0 0 0 0 0 0.0962 0.4081 -0.2275 C 0 0 0 0 0 0 0.5964 0.4088 -1.3533 O 0 0 0 0 0 0 0.3163 -0.5434 0.6805 N 0 0 0 0 0 0 1.0621 -1.7804 0.5432 C 0 0 1 0 0 0 2.5367 -1.6075 0.9635 C 0 0 0 0 0 0 3.3639 -0.6227 0.1503 C 0 0 0 0 0 0 3.7741 -0.9545 -1.1569 C 0 0 0 0 0 0 4.5344 -0.0415 -1.9134 C 0 0 0 0 0 0 4.8886 1.2066 -1.3643 C 0 0 0 0 0 0 4.4792 1.5419 -0.0588 C 0 0 0 0 0 0 3.7182 0.6288 0.6969 C 0 0 0 0 0 0 0.3291 -2.7866 1.4385 C 0 0 0 0 0 0 -0.4173 -2.3084 2.3304 O 0 0 0 0 0 0 0.5556 -3.9991 1.2501 O 0 5 0 0 0 0 -3.4157 2.6175 0.7809 H 0 0 0 0 0 0 -2.6603 3.7055 -0.3842 H 0 0 0 0 0 0 -3.9962 2.6872 -0.8798 H 0 0 0 0 0 0 -1.8177 1.7898 -1.6842 H 0 0 0 0 0 0 -2.8554 -0.0024 1.5005 H 0 0 0 0 0 0 -3.9894 -2.1853 1.4528 H 0 0 0 0 0 0 -4.6943 -3.1902 -0.7121 H 0 0 0 0 0 0 -4.2303 -1.9909 -2.8461 H 0 0 0 0 0 0 -3.0553 0.1909 -2.8147 H 0 0 0 0 0 0 -1.0738 1.4091 1.2503 H 0 0 0 0 0 0 1.0829 2.6730 0.2366 H 0 0 0 0 0 0 -0.0850 3.3282 -0.8809 H 0 0 0 0 0 0 0.5160 4.9702 1.0893 H 0 0 0 0 0 0 -0.2553 -0.6261 1.5204 H 0 0 0 0 0 0 1.0000 -2.1379 -0.4854 H 0 0 0 0 0 0 3.0256 -2.5812 0.9070 H 0 0 0 0 0 0 2.5760 -1.3286 2.0171 H 0 0 0 0 0 0 3.4878 -1.9054 -1.5828 H 0 0 0 0 0 0 4.8347 -0.2985 -2.9180 H 0 0 0 0 0 0 5.4658 1.9080 -1.9475 H 0 0 0 0 0 0 4.7421 2.5002 0.3627 H 0 0 0 0 0 0 3.3945 0.8907 1.6936 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 9 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03814196 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_9_1_29 > 9_S_10_12_2_35 > 15_S_14_23_16_40 > -13.7386 > 8.31751e-05 > 1 $$$$ ZINC03814198 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -3.9852 1.2531 -0.4252 C 0 0 0 0 0 0 -2.6142 0.6594 -0.0492 C 0 0 1 0 0 0 -2.3311 -0.5245 -0.9741 C 0 0 0 0 0 0 -2.4640 -1.8426 -0.4866 C 0 0 0 0 0 0 -2.2281 -2.9432 -1.3336 C 0 0 0 0 0 0 -1.8488 -2.7334 -2.6728 C 0 0 0 0 0 0 -1.7144 -1.4218 -3.1661 C 0 0 0 0 0 0 -1.9614 -0.3216 -2.3226 C 0 0 0 0 0 0 -1.4571 1.7093 -0.0155 C 0 0 1 0 0 0 -1.7594 2.9384 0.8822 C 0 0 0 0 0 0 -2.5112 4.2987 -0.0677 S 0 0 0 0 0 0 -0.1486 1.0738 0.4872 C 0 0 0 0 0 0 -0.0944 0.5928 1.6192 O 0 0 0 0 0 0 0.8929 1.1378 -0.3414 N 0 0 0 0 0 0 2.2946 0.8677 -0.0794 C 0 0 1 0 0 0 2.6838 -0.5804 -0.4358 C 0 0 0 0 0 0 2.1797 -1.6577 0.5105 C 0 0 0 0 0 0 2.8579 -1.9065 1.7214 C 0 0 0 0 0 0 2.3964 -2.9073 2.5988 C 0 0 0 0 0 0 1.2541 -3.6623 2.2679 C 0 0 0 0 0 0 0.5732 -3.4134 1.0603 C 0 0 0 0 0 0 1.0359 -2.4133 0.1831 C 0 0 0 0 0 0 3.0509 1.9014 -0.9238 C 0 0 0 0 0 0 4.2569 2.0880 -0.6653 O 0 0 0 0 0 0 2.3963 2.4814 -1.8280 O 0 5 0 0 0 0 -3.9613 1.7094 -1.4150 H 0 0 0 0 0 0 -4.7526 0.4788 -0.4358 H 0 0 0 0 0 0 -4.3099 2.0115 0.2861 H 0 0 0 0 0 0 -2.7111 0.2620 0.9629 H 0 0 0 0 0 0 -2.7378 -2.0140 0.5442 H 0 0 0 0 0 0 -2.3244 -3.9479 -0.9499 H 0 0 0 0 0 0 -1.6539 -3.5761 -3.3194 H 0 0 0 0 0 0 -1.4168 -1.2556 -4.1911 H 0 0 0 0 0 0 -1.8574 0.6782 -2.7175 H 0 0 0 0 0 0 -1.2723 2.0717 -1.0268 H 0 0 0 0 0 0 -2.4088 2.6617 1.7127 H 0 0 0 0 0 0 -0.8476 3.3386 1.3308 H 0 0 0 0 0 0 -1.4538 4.5049 -0.8619 H 0 0 0 0 0 0 0.8603 1.6979 -1.1935 H 0 0 0 0 0 0 2.5256 1.0699 0.9673 H 0 0 0 0 0 0 2.3601 -0.8038 -1.4529 H 0 0 0 0 0 0 3.7725 -0.6500 -0.4597 H 0 0 0 0 0 0 3.7275 -1.3189 1.9786 H 0 0 0 0 0 0 2.9158 -3.0866 3.5279 H 0 0 0 0 0 0 0.8950 -4.4233 2.9439 H 0 0 0 0 0 0 -0.3105 -3.9787 0.8075 H 0 0 0 0 0 0 0.5035 -2.2089 -0.7349 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 9 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03814198 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_3_9_1_29 > 9_R_10_12_2_35 > 15_S_14_23_16_40 > -17.3802 > 0.000100428 > 1 $$$$ ZINC03814180 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -4.8317 -0.8587 -1.4080 C 0 0 0 0 0 0 -3.6757 -0.0871 -0.7387 C 0 0 2 0 0 0 -4.2766 1.0839 0.1114 C 0 0 0 0 0 0 -3.3783 1.6661 1.2333 C 0 0 0 0 0 0 -2.1008 2.4040 0.7738 C 0 0 0 0 0 0 -1.2753 1.5006 -0.1567 C 0 0 1 0 0 0 -1.9209 1.4519 -1.5351 C 0 0 0 0 0 0 -1.5993 2.2579 -2.4109 O 0 0 0 0 0 0 -2.6934 0.3759 -1.7533 N 0 0 0 0 0 0 -2.0740 -0.5994 -2.6765 C 0 0 0 0 0 0 -0.8750 -1.2808 -1.9953 C 0 0 0 0 0 0 0.1266 -0.5564 -1.7623 O 0 0 0 0 0 0 0.9984 1.8984 0.8297 C 0 0 1 0 0 0 2.3592 1.2109 0.5954 C 0 0 0 0 0 0 2.3183 -0.2942 0.9061 C 0 0 0 0 0 0 3.5567 -1.0141 0.4119 C 0 0 0 0 0 0 4.7762 -0.8991 1.1107 C 0 0 0 0 0 0 5.9241 -1.5675 0.6413 C 0 0 0 0 0 0 5.8549 -2.3519 -0.5271 C 0 0 0 0 0 0 4.6374 -2.4660 -1.2268 C 0 0 0 0 0 0 3.4899 -1.7973 -0.7589 C 0 0 0 0 0 0 1.1892 3.3956 1.0765 C 0 0 0 0 0 0 1.0021 4.1610 0.1015 O 0 0 0 0 0 0 -1.0550 -2.4244 -1.5423 O 0 5 0 0 0 0 0.1443 1.8154 -0.3627 N 0 3 0 0 0 0 1.4439 3.7461 2.2431 O 0 5 0 0 0 0 -4.4990 -1.8102 -1.8224 H 0 0 0 0 0 0 -5.6133 -1.1072 -0.6901 H 0 0 0 0 0 0 -5.2882 -0.2785 -2.2104 H 0 0 0 0 0 0 -3.1737 -0.7881 -0.0682 H 0 0 0 0 0 0 -4.6232 1.8847 -0.5446 H 0 0 0 0 0 0 -5.1774 0.7203 0.6076 H 0 0 0 0 0 0 -3.9712 2.3554 1.8359 H 0 0 0 0 0 0 -3.0976 0.8575 1.9103 H 0 0 0 0 0 0 -1.5287 2.6825 1.6590 H 0 0 0 0 0 0 -2.3495 3.3427 0.2748 H 0 0 0 0 0 0 -1.2523 0.4985 0.2741 H 0 0 0 0 0 0 -2.7710 -1.3611 -3.0155 H 0 0 0 0 0 0 -1.7205 -0.1087 -3.5852 H 0 0 0 0 0 0 0.5095 1.4555 1.6988 H 0 0 0 0 0 0 3.1307 1.6728 1.2147 H 0 0 0 0 0 0 2.6761 1.3703 -0.4366 H 0 0 0 0 0 0 1.4416 -0.7557 0.4495 H 0 0 0 0 0 0 2.2161 -0.4535 1.9801 H 0 0 0 0 0 0 4.8318 -0.2936 2.0039 H 0 0 0 0 0 0 6.8569 -1.4754 1.1772 H 0 0 0 0 0 0 6.7341 -2.8639 -0.8885 H 0 0 0 0 0 0 4.5769 -3.0640 -2.1241 H 0 0 0 0 0 0 2.5548 -1.8842 -1.3000 H 0 0 0 0 0 0 0.2482 2.7498 -0.7610 H 0 0 0 0 0 0 0.4726 1.0969 -1.0127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 25 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 M CHG 3 24 -1 25 1 26 -1 M END > ZINC03814180 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_9_3_1_30 > 6_S_25_7_5_37 > 13_S_25_22_14_40 > -134.932 > 0.00012465 > 1 $$$$ ZINC03809801 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.3404 1.5746 -0.0130 C 0 0 0 0 0 0 -7.4098 0.1962 0.2680 C 0 0 0 0 0 0 -6.2367 -0.5211 0.5727 C 0 0 0 0 0 0 -4.9888 0.1369 0.5956 C 0 0 0 0 0 0 -4.9233 1.5181 0.3143 C 0 0 0 0 0 0 -6.0968 2.2349 0.0101 C 0 0 0 0 0 0 -3.7184 -0.6311 0.9249 C 0 0 0 0 0 0 -2.8944 -1.0230 -0.3210 C 0 0 1 0 0 0 -1.4813 -1.4367 0.1000 C 0 0 0 0 0 0 -1.3142 -2.4427 0.7906 O 0 0 0 0 0 0 -0.4712 -0.6708 -0.3161 N 0 0 0 0 0 0 0.9395 -0.8206 0.0297 C 0 0 1 0 0 0 1.6176 -1.8036 -0.9576 C 0 0 0 0 0 0 2.8203 -2.5710 -0.3839 C 0 0 0 0 0 0 4.2990 -1.5498 -0.1328 S 0 0 0 0 0 0 3.6585 -0.3145 1.0351 C 0 0 1 0 0 0 4.7772 0.2242 1.9674 C 0 0 0 0 0 0 5.2763 1.6376 1.6490 C 0 0 0 0 0 0 5.1021 1.9288 0.1643 C 0 0 0 0 0 0 3.6066 1.9272 -0.2059 C 0 0 2 0 0 0 2.8972 0.7231 0.3045 N 0 0 0 0 0 0 1.5682 0.5894 0.0677 C 0 0 0 0 0 0 0.8209 1.5577 -0.1261 O 0 0 0 0 0 0 3.4723 2.1069 -1.7323 C 0 0 0 0 0 0 3.6448 3.2632 -2.1736 O 0 0 0 0 0 0 -3.7441 -2.3689 -1.1972 S 0 0 0 0 0 0 3.2429 1.0919 -2.4288 O 0 5 0 0 0 0 -8.2394 2.1244 -0.2499 H 0 0 0 0 0 0 -8.3618 -0.3133 0.2453 H 0 0 0 0 0 0 -6.2948 -1.5805 0.7778 H 0 0 0 0 0 0 -3.9727 2.0329 0.3271 H 0 0 0 0 0 0 -6.0401 3.2914 -0.2085 H 0 0 0 0 0 0 -3.9645 -1.5189 1.5094 H 0 0 0 0 0 0 -3.1166 -0.0042 1.5854 H 0 0 0 0 0 0 -2.8274 -0.1666 -0.9936 H 0 0 0 0 0 0 -0.6557 0.1892 -0.8205 H 0 0 0 0 0 0 0.9704 -1.2324 1.0384 H 0 0 0 0 0 0 1.9163 -1.2750 -1.8662 H 0 0 0 0 0 0 0.8901 -2.5488 -1.2800 H 0 0 0 0 0 0 3.0963 -3.3657 -1.0770 H 0 0 0 0 0 0 2.5509 -3.0579 0.5535 H 0 0 0 0 0 0 2.9974 -0.8571 1.7093 H 0 0 0 0 0 0 5.6220 -0.4650 1.9441 H 0 0 0 0 0 0 4.4282 0.2125 3.0002 H 0 0 0 0 0 0 4.7095 2.3719 2.2226 H 0 0 0 0 0 0 6.3201 1.7476 1.9434 H 0 0 0 0 0 0 5.5327 2.8995 -0.0865 H 0 0 0 0 0 0 5.6419 1.1941 -0.4364 H 0 0 0 0 0 0 3.1402 2.8003 0.2524 H 0 0 0 0 0 0 -3.1673 -3.3238 -0.4575 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 22 1 0 0 0 12 13 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 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 26 50 1 0 0 0 M CHG 1 27 -1 M END > ZINC03809801 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_26_9_7_35 > 12_S_11_22_13_37 > 16_S_15_21_17_42 > 20_S_21_24_19_49 > -8.72478 > 7.98801e-05 > 1 $$$$ ZINC03814187 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.8381 2.5681 -0.3222 C 0 0 0 0 0 0 6.9886 1.3246 0.3222 C 0 0 0 0 0 0 6.0304 0.3103 0.1297 C 0 0 0 0 0 0 4.9198 0.5359 -0.7096 C 0 0 0 0 0 0 4.7704 1.7824 -1.3523 C 0 0 0 0 0 0 5.7282 2.7968 -1.1589 C 0 0 0 0 0 0 3.8830 -0.5530 -0.9090 C 0 0 0 0 0 0 2.6735 -0.3692 0.0243 C 0 0 0 0 0 0 1.5471 -1.4016 -0.2004 C 0 0 1 0 0 0 1.9741 -2.7944 0.2673 C 0 0 0 0 0 0 2.4626 -3.5554 -0.5856 O 0 0 0 0 0 0 -0.9650 -1.2617 0.0810 C 0 0 2 0 0 0 -1.2436 -2.5420 -0.7355 C 0 0 0 0 0 0 -2.7470 -2.8864 -0.7837 C 0 0 0 0 0 0 -3.6754 -1.7670 -1.3042 C 0 0 0 0 0 0 -3.7453 -0.5061 -0.4048 C 0 0 1 0 0 0 -2.6146 0.4064 -0.5760 N 0 0 0 0 0 0 -1.3357 0.0042 -0.6877 C 0 0 0 0 0 0 -0.4600 0.6716 -1.2451 O 0 0 0 0 0 0 -2.8841 1.7952 -0.1720 C 0 0 1 0 0 0 -4.4130 2.0186 -0.2001 C 0 0 0 0 0 0 -5.1769 0.5000 -0.8290 S 0 0 0 0 0 0 -2.3102 2.0751 1.2433 C 0 0 0 0 0 0 -1.7139 1.1450 1.8484 O 0 0 0 0 0 0 1.6925 -3.0969 1.4517 O 0 5 0 0 0 0 0.3861 -1.1061 0.6516 N 0 3 0 0 0 0 -2.4766 3.2235 1.6939 O 0 5 0 0 0 0 7.5708 3.3470 -0.1716 H 0 0 0 0 0 0 7.8362 1.1476 0.9677 H 0 0 0 0 0 0 6.1453 -0.6411 0.6300 H 0 0 0 0 0 0 3.9166 1.9641 -1.9895 H 0 0 0 0 0 0 5.6072 3.7513 -1.6496 H 0 0 0 0 0 0 4.3498 -1.5256 -0.7437 H 0 0 0 0 0 0 3.5580 -0.5487 -1.9500 H 0 0 0 0 0 0 2.2679 0.6324 -0.1258 H 0 0 0 0 0 0 3.0159 -0.4093 1.0600 H 0 0 0 0 0 0 1.2698 -1.4193 -1.2554 H 0 0 0 0 0 0 -1.5824 -1.3012 0.9791 H 0 0 0 0 0 0 -0.7229 -3.3902 -0.2887 H 0 0 0 0 0 0 -0.8451 -2.4448 -1.7469 H 0 0 0 0 0 0 -3.0782 -3.1838 0.2127 H 0 0 0 0 0 0 -2.8775 -3.7704 -1.4093 H 0 0 0 0 0 0 -4.6800 -2.1867 -1.3749 H 0 0 0 0 0 0 -3.4057 -1.4895 -2.3246 H 0 0 0 0 0 0 -3.8396 -0.7755 0.6490 H 0 0 0 0 0 0 -2.4033 2.4797 -0.8723 H 0 0 0 0 0 0 -4.6795 2.8702 -0.8252 H 0 0 0 0 0 0 -4.8092 2.2177 0.7977 H 0 0 0 0 0 0 0.4397 -0.1915 1.0769 H 0 0 0 0 0 0 0.5658 -1.8375 1.3484 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M CHG 3 25 -1 26 1 27 -1 M END > ZINC03814187 > 10 > CORINA 3.44 0027 09.01.2008 > 0.96 > 9_S_26_10_8_37 > 12_R_26_18_13_38 > 16_S_22_17_15_45 > 20_R_17_21_23_46 > -133.674 > 7.08944e-05 > 1 $$$$ ZINC03814178 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 8.3889 -2.6335 0.2092 C 0 0 0 0 0 0 8.4741 -1.3481 -0.3603 C 0 0 0 0 0 0 7.4420 -0.4132 -0.1482 C 0 0 0 0 0 0 6.3218 -0.7606 0.6353 C 0 0 0 0 0 0 6.2379 -2.0494 1.2022 C 0 0 0 0 0 0 7.2702 -2.9840 0.9899 C 0 0 0 0 0 0 5.2073 0.2436 0.8599 C 0 0 0 0 0 0 4.1087 0.1313 -0.2059 C 0 0 0 0 0 0 2.9755 1.1459 0.0115 C 0 0 0 0 0 0 1.8641 1.0372 -1.0409 C 0 0 0 0 0 0 0.5255 2.2732 -0.7255 P 0 0 1 0 0 0 1.0761 3.6583 -0.7291 O 0 0 0 0 0 0 -0.6901 1.8838 -2.0791 C 0 0 0 0 0 0 -2.1459 1.9150 -1.6289 C 0 0 0 0 0 0 -2.8615 2.8530 -1.9838 O 0 0 0 0 0 0 -2.5976 0.8935 -0.8698 N 0 0 0 0 0 0 -2.0379 -0.4571 -0.8737 C 0 0 0 0 0 0 -3.0030 -1.3228 -0.0573 C 0 0 0 0 0 0 -3.7454 -0.3327 0.8276 C 0 0 0 0 0 0 -3.7192 1.0047 0.0707 C 0 0 1 0 0 0 -3.4946 2.1375 1.0858 C 0 0 0 0 0 0 -2.3026 2.4459 1.3360 O 0 0 0 0 0 0 -2.1130 -2.5523 0.9291 S 0 0 0 0 0 0 -3.5632 -3.6214 1.0495 C 0 0 0 0 0 0 -4.1770 -3.7501 -0.3485 C 0 0 0 0 0 0 -4.1899 -2.1311 -1.1729 S 0 0 0 0 0 0 -0.0790 1.7170 0.6699 O 0 0 0 0 0 0 -4.5041 2.5873 1.6625 O 0 5 0 0 0 0 9.1799 -3.3507 0.0460 H 0 0 0 0 0 0 9.3301 -1.0781 -0.9610 H 0 0 0 0 0 0 7.5101 0.5706 -0.5899 H 0 0 0 0 0 0 5.3797 -2.3238 1.7990 H 0 0 0 0 0 0 7.2014 -3.9699 1.4259 H 0 0 0 0 0 0 5.6262 1.2509 0.8615 H 0 0 0 0 0 0 4.7822 0.0902 1.8529 H 0 0 0 0 0 0 3.6985 -0.8795 -0.1965 H 0 0 0 0 0 0 4.5461 0.2794 -1.1940 H 0 0 0 0 0 0 3.3753 2.1612 -0.0001 H 0 0 0 0 0 0 2.5372 1.0067 1.0012 H 0 0 0 0 0 0 1.4221 0.0413 -1.0301 H 0 0 0 0 0 0 2.2620 1.2137 -2.0397 H 0 0 0 0 0 0 -0.4463 0.9241 -2.5292 H 0 0 0 0 0 0 -0.5530 2.6324 -2.8584 H 0 0 0 0 0 0 -1.0613 -0.4270 -0.3903 H 0 0 0 0 0 0 -1.9020 -0.8420 -1.8847 H 0 0 0 0 0 0 -4.7636 -0.6385 1.0666 H 0 0 0 0 0 0 -3.2188 -0.2378 1.7802 H 0 0 0 0 0 0 -4.6447 1.1713 -0.4812 H 0 0 0 0 0 0 -4.2777 -3.1590 1.7317 H 0 0 0 0 0 0 -3.2912 -4.5919 1.4641 H 0 0 0 0 0 0 -5.1848 -4.1634 -0.3093 H 0 0 0 0 0 0 -3.5701 -4.4261 -0.9512 H 0 0 0 0 0 0 -0.9390 2.1101 0.9372 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 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 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 27 53 1 0 0 0 M CHG 1 28 -1 M END > ZINC03814178 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 11_S_27_12_13_10 > 20_S_16_21_19_48 > -51.6572 > 8.34064e-05 > 1 $$$$ ZINC03814185 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.7101 -2.1896 -1.3956 C 0 0 0 0 0 0 2.0662 -1.3587 -0.2699 C 0 0 1 0 0 0 2.7481 0.0076 -0.1685 C 0 0 0 0 0 0 2.1466 0.9752 -0.6465 O 0 0 0 0 0 0 3.9601 0.0968 0.4232 N 0 0 0 0 0 0 4.5038 -0.8714 1.3792 C 0 0 0 0 0 0 5.8000 -0.2581 1.9115 C 0 0 0 0 0 0 6.2186 0.7510 0.8545 C 0 0 0 0 0 0 4.9145 1.1859 0.1655 C 0 0 1 0 0 0 5.1596 1.4031 -1.3415 C 0 0 0 0 0 0 5.4676 2.5555 -1.7058 O 0 0 0 0 0 0 -0.2607 -1.0547 0.5667 C 0 0 1 0 0 0 -1.4527 -0.1169 0.2801 C 0 0 0 0 0 0 -2.4257 0.0297 1.4657 C 0 0 0 0 0 0 -3.6395 0.8731 1.1016 C 0 0 0 0 0 0 -3.6462 2.2332 1.4783 C 0 0 0 0 0 0 -4.7405 3.0587 1.1641 C 0 0 0 0 0 0 -5.8410 2.5305 0.4666 C 0 0 0 0 0 0 -5.8490 1.1757 0.0784 C 0 0 0 0 0 0 -4.7471 0.3347 0.3916 C 0 0 0 0 0 0 -4.7864 -1.0198 -0.0212 C 0 0 0 0 0 0 -5.8960 -1.5245 -0.7253 C 0 0 0 0 0 0 -6.9830 -0.6848 -1.0275 C 0 0 0 0 0 0 -6.9587 0.6635 -0.6261 C 0 0 0 0 0 0 -0.7248 -2.5027 0.6840 C 0 0 0 0 0 0 -0.9226 -3.1051 -0.3972 O 0 0 0 0 0 0 5.0657 0.3956 -2.0825 O 0 5 0 0 0 0 0.6469 -1.1218 -0.5827 N 0 3 0 0 0 0 -0.7453 -2.9972 1.8229 O 0 5 0 0 0 0 3.7647 -2.3825 -1.1955 H 0 0 0 0 0 0 2.2159 -3.1550 -1.5104 H 0 0 0 0 0 0 2.6675 -1.6680 -2.3539 H 0 0 0 0 0 0 2.1474 -1.9095 0.6679 H 0 0 0 0 0 0 3.8067 -1.0851 2.1907 H 0 0 0 0 0 0 4.7275 -1.8045 0.8611 H 0 0 0 0 0 0 5.5949 0.2699 2.8436 H 0 0 0 0 0 0 6.5707 -1.0023 2.1145 H 0 0 0 0 0 0 6.7639 1.6001 1.2665 H 0 0 0 0 0 0 6.8818 0.2615 0.1376 H 0 0 0 0 0 0 4.5295 2.1067 0.6051 H 0 0 0 0 0 0 0.2631 -0.7273 1.4670 H 0 0 0 0 0 0 -1.0842 0.8725 0.0065 H 0 0 0 0 0 0 -2.0018 -0.4845 -0.5886 H 0 0 0 0 0 0 -2.7575 -0.9406 1.8370 H 0 0 0 0 0 0 -1.9053 0.4860 2.3083 H 0 0 0 0 0 0 -2.8052 2.6516 2.0121 H 0 0 0 0 0 0 -4.7340 4.0980 1.4575 H 0 0 0 0 0 0 -6.6769 3.1711 0.2282 H 0 0 0 0 0 0 -3.9708 -1.6979 0.1864 H 0 0 0 0 0 0 -5.9060 -2.5603 -1.0324 H 0 0 0 0 0 0 -7.8328 -1.0748 -1.5679 H 0 0 0 0 0 0 -7.7954 1.3035 -0.8633 H 0 0 0 0 0 0 0.2357 -1.9528 -1.0176 H 0 0 0 0 0 0 0.5940 -0.2924 -1.1549 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 3 1 0 0 0 2 28 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 28 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M CHG 3 27 -1 28 1 29 -1 M END > ZINC03814185 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_28_3_1_33 > 9_S_5_10_8_40 > 12_S_28_25_13_41 > -121.056 > 6.79633e-05 > 1 $$$$ ZINC03814184 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.3515 1.9024 1.0059 C 0 0 0 0 0 0 -6.3542 0.6052 1.5550 C 0 0 0 0 0 0 -5.1922 -0.1886 1.4940 C 0 0 0 0 0 0 -4.0241 0.3137 0.8842 C 0 0 0 0 0 0 -4.0244 1.6118 0.3317 C 0 0 0 0 0 0 -5.1866 2.4048 0.3939 C 0 0 0 0 0 0 -2.7755 -0.5408 0.8122 C 0 0 0 0 0 0 -2.8520 -1.5789 -0.3187 C 0 0 0 0 0 0 -1.4968 -2.2713 -0.5883 C 0 0 1 0 0 0 -1.6743 -3.6217 -1.2921 C 0 0 0 0 0 0 -1.1300 -3.7533 -2.4163 O 0 0 0 0 0 0 0.6444 -1.0246 -1.0703 C 0 0 1 0 0 0 1.7456 -1.5022 -2.0472 C 0 0 0 0 0 0 3.1470 -0.9108 -1.7962 C 0 0 0 0 0 0 3.4004 -0.5711 -0.3366 C 0 0 0 0 0 0 4.3918 -1.2708 0.3819 C 0 0 0 0 0 0 4.6622 -0.9398 1.7226 C 0 0 0 0 0 0 3.9461 0.0968 2.3487 C 0 0 0 0 0 0 2.9526 0.7967 1.6386 C 0 0 0 0 0 0 2.6621 0.4639 0.2962 C 0 0 0 0 0 0 1.6217 1.1627 -0.3987 N 0 0 0 0 0 0 0.5819 0.5062 -0.9670 C 0 0 0 0 0 0 -0.4530 1.0535 -1.3703 O 0 0 0 0 0 0 1.6477 2.6321 -0.4366 C 0 0 0 0 0 0 2.6043 3.0847 -1.5338 C 0 0 0 0 0 0 2.5433 2.4700 -2.6230 O 0 0 0 0 0 0 -2.3060 -4.5015 -0.6833 O 0 5 0 0 0 0 -0.6722 -1.4985 -1.5262 N 0 3 0 0 0 0 3.3769 4.0256 -1.2619 O 0 5 0 0 0 0 -7.2427 2.5108 1.0512 H 0 0 0 0 0 0 -7.2480 0.2165 2.0205 H 0 0 0 0 0 0 -5.2009 -1.1858 1.9109 H 0 0 0 0 0 0 -3.1356 2.0047 -0.1436 H 0 0 0 0 0 0 -5.1823 3.3983 -0.0305 H 0 0 0 0 0 0 -2.6290 -1.0421 1.7701 H 0 0 0 0 0 0 -1.9154 0.1147 0.6798 H 0 0 0 0 0 0 -3.2136 -1.1102 -1.2352 H 0 0 0 0 0 0 -3.6139 -2.3143 -0.0523 H 0 0 0 0 0 0 -0.9860 -2.4779 0.3529 H 0 0 0 0 0 0 0.8517 -1.4309 -0.0801 H 0 0 0 0 0 0 1.4649 -1.3065 -3.0835 H 0 0 0 0 0 0 1.8136 -2.5874 -1.9565 H 0 0 0 0 0 0 3.2680 0.0091 -2.3718 H 0 0 0 0 0 0 3.9149 -1.5862 -2.1747 H 0 0 0 0 0 0 4.9612 -2.0541 -0.0969 H 0 0 0 0 0 0 5.4299 -1.4710 2.2657 H 0 0 0 0 0 0 4.1624 0.3620 3.3731 H 0 0 0 0 0 0 2.4111 1.5875 2.1367 H 0 0 0 0 0 0 0.6756 3.0850 -0.6303 H 0 0 0 0 0 0 1.9864 3.0497 0.5094 H 0 0 0 0 0 0 -1.1770 -0.7226 -1.9300 H 0 0 0 0 0 0 -0.5853 -2.2623 -2.2146 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 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 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 3 27 -1 28 1 29 -1 M END > ZINC03814184 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_28_10_8_39 > 12_S_28_22_13_40 > -127.422 > 0.000132382 > 1 $$$$ ZINC03814182 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.8235 1.3576 -1.9455 C 0 0 0 0 0 0 2.0262 0.3476 -1.0999 C 0 0 1 0 0 0 2.8708 -0.1160 0.0878 C 0 0 0 0 0 0 2.6422 0.4157 1.1785 O 0 0 0 0 0 0 3.8129 -1.0672 -0.1013 N 0 0 0 0 0 0 3.8508 -2.0024 -1.2288 C 0 0 0 0 0 0 4.9714 -2.9962 -0.9189 C 0 0 0 0 0 0 5.8686 -2.2762 0.0743 C 0 0 0 0 0 0 4.9523 -1.2805 0.8046 C 0 0 1 0 0 0 5.7188 0.0238 1.1005 C 0 0 0 0 0 0 6.2801 0.1120 2.2109 O 0 0 0 0 0 0 -0.3860 0.1539 -0.4806 C 0 0 1 0 0 0 -1.2767 0.5293 0.7468 C 0 0 2 0 0 0 -0.7469 -0.0966 2.0450 C 0 0 0 0 0 0 -1.3435 -1.5023 2.0585 C 0 0 0 0 0 0 -2.6409 -1.3829 1.2501 C 0 0 0 0 0 0 -2.6262 -0.0435 0.6554 N 0 0 0 0 0 0 -3.7325 0.6741 0.3428 C 0 0 0 0 0 0 -3.7432 1.9056 0.3130 O 0 0 0 0 0 0 -5.0023 -0.0859 0.0758 C 0 0 0 0 0 0 -5.0239 -1.1499 -0.8544 C 0 0 0 0 0 0 -6.2216 -1.8447 -1.1128 C 0 0 0 0 0 0 -7.4088 -1.4714 -0.4536 C 0 0 0 0 0 0 -7.4004 -0.3949 0.4548 C 0 0 0 0 0 0 -6.2021 0.3007 0.7118 C 0 0 0 0 0 0 -1.0659 0.3828 -1.8326 C 0 0 0 0 0 0 -0.8617 1.4953 -2.3726 O 0 0 0 0 0 0 5.7472 0.8829 0.1877 O 0 5 0 0 0 0 0.8152 0.9937 -0.5637 N 0 3 0 0 0 0 -1.6659 -0.5844 -2.3341 O 0 5 0 0 0 0 2.2332 1.7265 -2.7853 H 0 0 0 0 0 0 3.1443 2.2153 -1.3512 H 0 0 0 0 0 0 3.7286 0.9054 -2.3534 H 0 0 0 0 0 0 1.7411 -0.4906 -1.7360 H 0 0 0 0 0 0 2.8994 -2.5166 -1.3718 H 0 0 0 0 0 0 4.0891 -1.4543 -2.1413 H 0 0 0 0 0 0 4.5499 -3.8803 -0.4393 H 0 0 0 0 0 0 5.5064 -3.3254 -1.8103 H 0 0 0 0 0 0 6.3688 -2.9529 0.7672 H 0 0 0 0 0 0 6.6494 -1.7427 -0.4727 H 0 0 0 0 0 0 4.5859 -1.7033 1.7406 H 0 0 0 0 0 0 -0.1063 -0.8987 -0.4103 H 0 0 0 0 0 0 -1.3200 1.6159 0.8481 H 0 0 0 0 0 0 -1.1316 0.4655 2.8978 H 0 0 0 0 0 0 0.3385 -0.1027 2.1323 H 0 0 0 0 0 0 -1.5156 -1.8652 3.0726 H 0 0 0 0 0 0 -0.6665 -2.2051 1.5708 H 0 0 0 0 0 0 -3.5082 -1.5094 1.9006 H 0 0 0 0 0 0 -2.6897 -2.1433 0.4693 H 0 0 0 0 0 0 -4.1193 -1.4203 -1.3852 H 0 0 0 0 0 0 -6.2267 -2.6547 -1.8276 H 0 0 0 0 0 0 -8.3279 -2.0008 -0.6572 H 0 0 0 0 0 0 -8.3135 -0.0959 0.9481 H 0 0 0 0 0 0 -6.1980 1.1361 1.3976 H 0 0 0 0 0 0 0.4469 1.6431 -1.2668 H 0 0 0 0 0 0 1.0488 1.4301 0.3152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 29 1 0 0 0 12 42 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M CHG 3 28 -1 29 1 30 -1 M END > ZINC03814182 > 14 > CORINA 3.44 0027 09.01.2008 > 0.94 > 2_S_29_3_1_34 > 9_S_5_10_8_41 > 12_S_29_26_13_42 > 13_S_17_12_14_43 > -90.1653 > 6.33846e-05 > 1 $$$$ ZINC03814190 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.5487 -0.4569 1.3443 C 0 0 0 0 0 0 -5.4009 -0.3945 0.5306 C 0 0 0 0 0 0 -4.6189 -1.5501 0.3124 C 0 0 0 0 0 0 -4.9970 -2.7684 0.9151 C 0 0 0 0 0 0 -6.1443 -2.8301 1.7310 C 0 0 0 0 0 0 -6.9208 -1.6756 1.9437 C 0 0 0 0 0 0 -6.5076 -4.0056 2.3187 O 0 0 0 0 0 0 -3.3834 -1.4917 -0.5771 C 0 0 1 0 0 0 -3.7113 -1.3839 -2.0678 C 0 0 0 0 0 0 -2.4175 -0.8694 -2.6938 C 0 0 0 0 0 0 -1.6181 -0.3236 -1.4984 C 0 0 2 0 0 0 -2.5440 -0.3259 -0.3471 N 0 0 2 0 0 0 -1.7409 -0.6364 0.8115 O 0 0 0 0 0 0 -1.6374 0.5517 1.5862 C 0 0 0 0 0 0 -0.2668 0.5569 2.2682 C 0 0 0 0 0 0 0.7845 0.7096 1.2738 N 0 0 0 0 0 0 2.0924 0.6174 1.5186 C 0 0 0 0 0 0 2.5335 0.4210 2.6545 O 0 0 0 0 0 0 3.0354 0.7734 0.3131 C 0 0 1 0 0 0 4.5262 0.7326 0.7274 C 0 0 0 0 0 0 5.4868 1.2216 -0.3475 C 0 0 0 0 0 0 6.1354 0.3015 -1.1975 C 0 0 0 0 0 0 7.0265 0.7561 -2.1885 C 0 0 0 0 0 0 7.2788 2.1352 -2.3291 C 0 0 0 0 0 0 6.6368 3.0565 -1.4808 C 0 0 0 0 0 0 5.7407 2.6017 -0.4938 C 0 0 0 0 0 0 8.1406 2.5833 -3.2864 O 0 0 0 0 0 0 2.7335 -0.4719 -0.9790 S 0 0 0 0 0 0 -0.9789 1.0509 -1.7526 C 0 0 0 0 0 0 0.1887 1.2068 -1.3265 O 0 0 0 0 0 0 -1.6652 1.9329 -2.3113 O 0 5 0 0 0 0 -7.1399 0.4314 1.5086 H 0 0 0 0 0 0 -5.1110 0.5416 0.0719 H 0 0 0 0 0 0 -4.3950 -3.6486 0.7471 H 0 0 0 0 0 0 -7.7995 -1.7237 2.5694 H 0 0 0 0 0 0 -5.8820 -4.6952 2.1630 H 0 0 0 0 0 0 -2.7806 -2.3891 -0.4190 H 0 0 0 0 0 0 -4.0506 -2.3266 -2.4954 H 0 0 0 0 0 0 -4.4961 -0.6424 -2.2235 H 0 0 0 0 0 0 -1.8588 -1.6720 -3.1735 H 0 0 0 0 0 0 -2.6243 -0.1134 -3.4531 H 0 0 0 0 0 0 -0.8082 -1.0260 -1.2948 H 0 0 0 0 0 0 -2.4413 0.5623 2.3224 H 0 0 0 0 0 0 -1.7398 1.4653 0.9940 H 0 0 0 0 0 0 -0.1203 -0.3663 2.8302 H 0 0 0 0 0 0 -0.2040 1.3836 2.9761 H 0 0 0 0 0 0 0.4974 0.8784 0.2938 H 0 0 0 0 0 0 2.8186 1.7500 -0.1224 H 0 0 0 0 0 0 4.6840 1.3540 1.6102 H 0 0 0 0 0 0 4.7972 -0.2799 1.0288 H 0 0 0 0 0 0 5.9345 -0.7557 -1.0997 H 0 0 0 0 0 0 7.5050 0.0359 -2.8345 H 0 0 0 0 0 0 6.8237 4.1142 -1.5920 H 0 0 0 0 0 0 5.2440 3.3162 0.1463 H 0 0 0 0 0 0 8.4131 1.8993 -3.8764 H 0 0 0 0 0 0 1.5596 0.1008 -1.3346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03814190 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 8_R_12_3_9_37 > 11_S_12_29_10_42 > 12_R_13_11_8 > 19_R_28_17_20_48 > -1.87508 > 7.43597e-05 > 1 $$$$ ZINC03814193 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 2.0599 4.3842 1.1523 C 0 0 0 0 0 0 0.7369 3.6369 1.3585 C 0 0 0 0 0 0 0.9188 2.2456 1.1504 O 0 0 0 0 0 0 1.2529 1.4311 2.1570 C 0 0 0 0 0 0 1.4141 1.7664 3.3278 O 0 0 0 0 0 0 1.3508 -0.0218 1.6851 C 0 0 2 0 0 0 2.2505 -0.1907 0.4362 C 0 0 0 0 0 0 3.7038 0.2839 0.6304 C 0 0 0 0 0 0 4.6173 -0.1567 -0.4994 C 0 0 0 0 0 0 5.8084 -0.8592 -0.2157 C 0 0 0 0 0 0 6.6565 -1.2686 -1.2632 C 0 0 0 0 0 0 6.3185 -0.9782 -2.5989 C 0 0 0 0 0 0 5.1325 -0.2762 -2.8864 C 0 0 0 0 0 0 4.2849 0.1358 -1.8403 C 0 0 0 0 0 0 -0.3241 -1.8434 1.0842 C 0 0 1 0 0 0 0.3007 -2.8527 2.0760 C 0 0 0 0 0 0 -1.8588 -1.9968 1.0091 C 0 0 0 0 0 0 -2.4232 -2.3917 2.0287 O 0 0 0 0 0 0 -2.5412 -1.6349 -0.1090 N 0 0 0 0 0 0 -4.0145 -1.5594 -0.2223 C 0 0 1 0 0 0 -4.7435 -0.7408 0.8842 C 0 0 0 0 0 0 -4.7325 0.7750 0.6880 C 0 0 0 0 0 0 -5.3893 1.1103 -0.6484 C 0 0 0 0 0 0 -4.5510 0.5128 -1.7749 C 0 0 0 0 0 0 -4.3110 -1.0168 -1.6529 C 0 0 1 0 0 0 -3.0511 -1.3643 -2.4349 C 0 0 0 0 0 0 -1.9144 -1.3246 -1.4047 C 0 0 1 0 0 0 -1.0926 -0.0281 -1.3874 C 0 0 0 0 0 0 -0.0551 -0.0416 -2.0667 O 0 0 0 0 0 0 -0.0474 -0.4426 1.4721 N 0 3 0 0 0 0 -1.2742 0.7421 -0.4158 O 0 5 0 0 0 0 1.9176 5.4587 1.2662 H 0 0 0 0 0 0 2.8116 4.0693 1.8763 H 0 0 0 0 0 0 2.4565 4.2051 0.1523 H 0 0 0 0 0 0 0.0007 3.9914 0.6363 H 0 0 0 0 0 0 0.3255 3.8395 2.3486 H 0 0 0 0 0 0 1.7687 -0.6092 2.5023 H 0 0 0 0 0 0 2.2780 -1.2427 0.1539 H 0 0 0 0 0 0 1.8138 0.3342 -0.4140 H 0 0 0 0 0 0 3.7462 1.3724 0.6930 H 0 0 0 0 0 0 4.0953 -0.0971 1.5745 H 0 0 0 0 0 0 6.0821 -1.0876 0.8039 H 0 0 0 0 0 0 7.5677 -1.8056 -1.0430 H 0 0 0 0 0 0 6.9675 -1.2930 -3.4032 H 0 0 0 0 0 0 4.8680 -0.0535 -3.9102 H 0 0 0 0 0 0 3.3756 0.6710 -2.0803 H 0 0 0 0 0 0 0.1127 -2.0437 0.1073 H 0 0 0 0 0 0 -0.0120 -3.8703 1.8355 H 0 0 0 0 0 0 1.3897 -2.8425 2.0351 H 0 0 0 0 0 0 -0.0030 -2.6571 3.1055 H 0 0 0 0 0 0 -4.3620 -2.5924 -0.1628 H 0 0 0 0 0 0 -5.7864 -1.0602 0.8897 H 0 0 0 0 0 0 -4.3876 -0.9802 1.8835 H 0 0 0 0 0 0 -3.7106 1.1567 0.7188 H 0 0 0 0 0 0 -5.2749 1.2595 1.5002 H 0 0 0 0 0 0 -5.4552 2.1920 -0.7717 H 0 0 0 0 0 0 -6.4094 0.7260 -0.6855 H 0 0 0 0 0 0 -3.6028 1.0501 -1.7854 H 0 0 0 0 0 0 -5.0142 0.7334 -2.7372 H 0 0 0 0 0 0 -5.1824 -1.5283 -2.0642 H 0 0 0 0 0 0 -2.8699 -0.7089 -3.2892 H 0 0 0 0 0 0 -3.1400 -2.3765 -2.8303 H 0 0 0 0 0 0 -1.2282 -2.1295 -1.6724 H 0 0 0 0 0 0 -0.4472 0.1437 0.7037 H 0 0 0 0 0 0 -0.6041 -0.2112 2.2788 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 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 30 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 25 26 1 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 27 28 1 0 0 0 27 63 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 M CHG 2 30 1 31 -1 M END > ZINC03814193 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_30_4_7_37 > 15_S_30_17_16_47 > 20_S_19_25_21_51 > 25_S_20_26_24_60 > 27_S_19_28_26_63 > -116.957 > 9.22509e-05 > 1 $$$$ ZINC03814173 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.9256 3.8622 1.1631 C 0 0 0 0 0 0 -3.3706 2.7857 1.9554 C 0 0 0 0 0 0 -2.5562 1.6479 2.1197 C 0 0 0 0 0 0 -1.2963 1.5814 1.4857 C 0 0 0 0 0 0 -0.8518 2.6632 0.6991 C 0 0 0 0 0 0 -1.6646 3.8009 0.5382 C 0 0 0 0 0 0 -0.4184 0.3485 1.6406 C 0 0 0 0 0 0 -0.4955 -0.6585 0.4698 C 0 0 1 0 0 0 0.2299 -1.9621 0.8653 C 0 0 0 0 0 0 -0.2084 -2.7296 1.7269 O 0 0 0 0 0 0 1.5187 -2.3236 0.1272 C 0 0 0 0 0 0 2.7285 -2.4692 1.0748 C 0 0 0 0 0 0 3.2293 -1.0816 1.4775 C 0 0 0 0 0 0 2.8504 -0.6191 2.5539 O 0 0 0 0 0 0 4.0293 -0.4114 0.6219 N 0 0 0 0 0 0 4.7262 -0.9823 -0.5357 C 0 0 0 0 0 0 5.3832 0.1984 -1.2579 C 0 0 0 0 0 0 5.4539 1.2941 -0.2018 C 0 0 0 0 0 0 4.2338 1.0380 0.6944 C 0 0 1 0 0 0 2.9881 1.7909 0.1811 C 0 0 0 0 0 0 2.9296 3.0148 0.4192 O 0 0 0 0 0 0 -1.9055 -0.9177 0.1717 N 0 0 0 0 0 0 -2.3872 -1.7099 -0.7911 C 0 0 0 0 0 0 -1.6816 -2.3483 -1.5712 O 0 0 0 0 0 0 -3.8842 -1.7170 -0.9169 C 0 0 0 0 0 0 -4.4804 -1.8740 -2.1872 C 0 0 0 0 0 0 -5.8828 -1.8939 -2.3216 C 0 0 0 0 0 0 -6.7009 -1.7668 -1.1826 C 0 0 0 0 0 0 -6.1160 -1.6262 0.0905 C 0 0 0 0 0 0 -4.7134 -1.6060 0.2244 C 0 0 0 0 0 0 2.1299 1.1450 -0.4673 O 0 5 0 0 0 0 -3.5444 4.7380 1.0385 H 0 0 0 0 0 0 -4.3334 2.8354 2.4412 H 0 0 0 0 0 0 -2.8977 0.8291 2.7357 H 0 0 0 0 0 0 0.1211 2.6246 0.2215 H 0 0 0 0 0 0 -1.3071 4.6237 -0.0635 H 0 0 0 0 0 0 -0.6687 -0.1405 2.5832 H 0 0 0 0 0 0 0.6136 0.6845 1.7562 H 0 0 0 0 0 0 -0.0359 -0.2206 -0.4173 H 0 0 0 0 0 0 1.3433 -3.2595 -0.4010 H 0 0 0 0 0 0 1.7176 -1.5684 -0.6348 H 0 0 0 0 0 0 2.4544 -3.0240 1.9729 H 0 0 0 0 0 0 3.5230 -3.0418 0.6001 H 0 0 0 0 0 0 5.4796 -1.6889 -0.1869 H 0 0 0 0 0 0 4.0412 -1.5050 -1.2041 H 0 0 0 0 0 0 4.7306 0.5315 -2.0672 H 0 0 0 0 0 0 6.3537 -0.0462 -1.6889 H 0 0 0 0 0 0 5.4538 2.2959 -0.6351 H 0 0 0 0 0 0 6.3640 1.1897 0.3879 H 0 0 0 0 0 0 4.4302 1.3613 1.7174 H 0 0 0 0 0 0 -2.5628 -0.3544 0.6834 H 0 0 0 0 0 0 -3.8525 -1.9748 -3.0619 H 0 0 0 0 0 0 -6.3274 -2.0079 -3.2993 H 0 0 0 0 0 0 -7.7759 -1.7825 -1.2853 H 0 0 0 0 0 0 -6.7420 -1.5381 0.9664 H 0 0 0 0 0 0 -4.2785 -1.5146 1.2095 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M CHG 1 31 -1 M END > ZINC03814173 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_22_9_7_39 > 19_S_15_20_18_50 > -36.6385 > 0.000122257 > 1 $$$$ ZINC03814181 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 2.5520 -1.5087 -1.5684 C 0 0 0 0 0 0 2.5168 -0.6876 -0.2659 C 0 0 2 0 0 0 1.2791 0.2413 -0.2059 C 0 0 0 0 0 0 -0.0306 -0.4336 0.2011 C 0 0 0 0 0 0 -0.0404 -1.5513 0.7244 O 0 0 0 0 0 0 -1.3190 0.3661 -0.0186 C 0 0 2 0 0 0 -1.4867 1.4786 1.0407 C 0 0 0 0 0 0 -2.6972 2.3773 0.8532 C 0 0 0 0 0 0 -2.6783 3.3929 -0.1256 C 0 0 0 0 0 0 -3.8033 4.2201 -0.3081 C 0 0 0 0 0 0 -4.9506 4.0363 0.4874 C 0 0 0 0 0 0 -4.9728 3.0239 1.4660 C 0 0 0 0 0 0 -3.8482 2.1963 1.6495 C 0 0 0 0 0 0 -2.4491 -0.5574 0.0242 N 0 0 0 0 0 0 -3.4838 -0.5764 -0.8194 C 0 0 0 0 0 0 -3.6440 0.2470 -1.7172 O 0 0 0 0 0 0 -4.4968 -1.6532 -0.5595 C 0 0 0 0 0 0 -5.8640 -1.4006 -0.8052 C 0 0 0 0 0 0 -6.8279 -2.4025 -0.5772 C 0 0 0 0 0 0 -6.4290 -3.6696 -0.1105 C 0 0 0 0 0 0 -5.0660 -3.9362 0.1218 C 0 0 0 0 0 0 -4.1018 -2.9341 -0.1055 C 0 0 0 0 0 0 3.8069 0.1466 -0.1376 C 0 0 0 0 0 0 3.7876 1.2895 -0.5978 O 0 0 0 0 0 0 4.8790 -0.3726 0.5108 N 0 0 0 0 0 0 4.8491 -1.5654 1.3629 C 0 0 0 0 0 0 6.2119 -1.6466 2.0517 C 0 0 0 0 0 0 7.1384 -0.8162 1.1826 C 0 0 0 0 0 0 6.2326 0.2092 0.4783 C 0 0 1 0 0 0 6.7617 0.4615 -0.9465 C 0 0 0 0 0 0 7.4984 1.4582 -1.1062 O 0 0 0 0 0 0 6.5009 -0.4039 -1.8142 O 0 5 0 0 0 0 1.6865 -2.1647 -1.6545 H 0 0 0 0 0 0 2.5762 -0.8577 -2.4438 H 0 0 0 0 0 0 3.4467 -2.1325 -1.6118 H 0 0 0 0 0 0 2.4577 -1.3815 0.5687 H 0 0 0 0 0 0 1.1445 0.7325 -1.1699 H 0 0 0 0 0 0 1.4625 1.0387 0.5146 H 0 0 0 0 0 0 -1.2605 0.8282 -1.0062 H 0 0 0 0 0 0 -1.5213 1.0381 2.0383 H 0 0 0 0 0 0 -0.6052 2.1218 1.0384 H 0 0 0 0 0 0 -1.8059 3.5357 -0.7472 H 0 0 0 0 0 0 -3.7863 4.9914 -1.0641 H 0 0 0 0 0 0 -5.8143 4.6684 0.3427 H 0 0 0 0 0 0 -5.8543 2.8785 2.0729 H 0 0 0 0 0 0 -3.8773 1.4166 2.3966 H 0 0 0 0 0 0 -2.3745 -1.3053 0.6963 H 0 0 0 0 0 0 -6.1703 -0.4294 -1.1695 H 0 0 0 0 0 0 -7.8718 -2.1979 -0.7653 H 0 0 0 0 0 0 -7.1673 -4.4394 0.0610 H 0 0 0 0 0 0 -4.7577 -4.9123 0.4678 H 0 0 0 0 0 0 -3.0580 -3.1620 0.0592 H 0 0 0 0 0 0 4.0499 -1.5237 2.1033 H 0 0 0 0 0 0 4.6943 -2.4403 0.7297 H 0 0 0 0 0 0 6.1466 -1.1873 3.0386 H 0 0 0 0 0 0 6.5608 -2.6711 2.1824 H 0 0 0 0 0 0 7.9360 -0.3334 1.7467 H 0 0 0 0 0 0 7.6151 -1.4708 0.4493 H 0 0 0 0 0 0 6.2169 1.1523 1.0251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03814181 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_23_3_1_36 > 6_S_14_4_7_39 > 29_S_25_30_28_59 > -14.599 > 8.72181e-05 > 1 $$$$ ZINC03814166 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -5.8182 -3.5564 1.1351 C 0 0 0 0 0 0 -5.3999 -2.5820 2.0617 C 0 0 0 0 0 0 -4.7684 -1.4065 1.6125 C 0 0 0 0 0 0 -4.5513 -1.2031 0.2334 C 0 0 0 0 0 0 -4.9767 -2.1783 -0.6940 C 0 0 0 0 0 0 -5.6082 -3.3533 -0.2425 C 0 0 0 0 0 0 -3.8435 0.0522 -0.2459 C 0 0 0 0 0 0 -2.3246 0.0319 0.0017 C 0 0 2 0 0 0 -1.6644 1.2730 -0.5748 C 0 0 0 0 0 0 -1.5540 1.3764 -1.7962 O 0 0 0 0 0 0 -1.2218 2.1699 0.2974 N 0 0 0 0 0 0 -0.5432 3.4274 0.0667 C 0 0 2 0 0 0 0.9766 3.2503 0.2932 C 0 0 0 0 0 0 1.6950 2.3628 -0.7560 C 0 0 0 0 0 0 2.9222 1.6279 -0.1855 C 0 0 0 0 0 0 3.6541 2.2550 0.5838 O 0 0 0 0 0 0 3.2176 0.3580 -0.5714 N 0 0 0 0 0 0 4.3869 -0.4012 -0.0778 C 0 0 1 0 0 0 4.4552 -0.5906 1.4652 C 0 0 0 0 0 0 3.6434 -1.7675 2.0067 C 0 0 0 0 0 0 4.1082 -3.0585 1.3350 C 0 0 0 0 0 0 3.8002 -2.9804 -0.1587 C 0 0 0 0 0 0 4.4118 -1.7412 -0.8660 C 0 0 1 0 0 0 3.6049 -1.4096 -2.1187 C 0 0 0 0 0 0 2.5631 -0.3677 -1.6719 C 0 0 1 0 0 0 1.2247 -1.0161 -1.2876 C 0 0 0 0 0 0 0.5035 -1.4948 -2.1879 O 0 0 0 0 0 0 -1.2001 4.3764 1.0812 C 0 0 0 0 0 0 -1.7718 3.8341 2.0632 O 0 0 0 0 0 0 0.8011 -0.9840 -0.1096 O 0 5 0 0 0 0 -1.1587 5.5990 0.8437 O 0 5 0 0 0 0 -1.6989 -1.1192 -0.6467 N 0 3 0 0 0 0 -6.3045 -4.4570 1.4813 H 0 0 0 0 0 0 -5.5651 -2.7343 3.1189 H 0 0 0 0 0 0 -4.4536 -0.6633 2.3330 H 0 0 0 0 0 0 -4.8265 -2.0319 -1.7548 H 0 0 0 0 0 0 -5.9352 -4.0984 -0.9536 H 0 0 0 0 0 0 -4.0544 0.2071 -1.3060 H 0 0 0 0 0 0 -4.2804 0.9119 0.2665 H 0 0 0 0 0 0 -2.1190 -0.0326 1.0714 H 0 0 0 0 0 0 -1.5437 2.1934 1.2661 H 0 0 0 0 0 0 -0.7440 3.8045 -0.9373 H 0 0 0 0 0 0 1.4490 4.2336 0.3033 H 0 0 0 0 0 0 1.1284 2.8507 1.2979 H 0 0 0 0 0 0 0.9917 1.6485 -1.1626 H 0 0 0 0 0 0 2.0123 2.9735 -1.6001 H 0 0 0 0 0 0 5.2540 0.1898 -0.3783 H 0 0 0 0 0 0 5.4989 -0.7563 1.7327 H 0 0 0 0 0 0 4.1737 0.3150 1.9999 H 0 0 0 0 0 0 3.7702 -1.8385 3.0869 H 0 0 0 0 0 0 2.5797 -1.6009 1.8264 H 0 0 0 0 0 0 5.1753 -3.2130 1.4980 H 0 0 0 0 0 0 3.5928 -3.9131 1.7739 H 0 0 0 0 0 0 2.7166 -2.9895 -0.2627 H 0 0 0 0 0 0 4.1412 -3.8881 -0.6566 H 0 0 0 0 0 0 5.4433 -1.9831 -1.1245 H 0 0 0 0 0 0 3.1563 -2.2857 -2.5906 H 0 0 0 0 0 0 4.2607 -0.9537 -2.8605 H 0 0 0 0 0 0 2.3653 0.3066 -2.5059 H 0 0 0 0 0 0 -1.5825 -0.9552 -1.6394 H 0 0 0 0 0 0 -0.6921 -1.1202 -0.3704 H 0 0 0 0 0 0 -2.1030 -2.0083 -0.4341 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 26 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 M CHG 3 30 -1 31 -1 32 1 M END > ZINC03814166 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > 8_R_32_9_7_40 > 12_R_11_28_13_42 > 18_S_17_23_19_47 > 23_S_18_24_22_56 > 25_S_17_26_24_59 > -175.555 > 8.68628e-05 > 1 $$$$