60158433 -OEChem-05052419423D 80 84 0 1 0 0 0 0 0999 V2000 8.1139 -3.5410 0.6997 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 0.9296 1.0278 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 -2.2944 -0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 -1.8716 2.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 0.6921 -1.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 6.0085 1.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4586 2.0263 -4.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0286 -3.1950 3.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 -0.2105 0.4628 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -0.5731 -1.5789 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 0.3043 -3.4559 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 -1.0212 0.2432 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 -0.0900 0.6182 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3554 0.6500 0.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3523 -0.8231 1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 -1.0905 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -1.0741 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 2.0888 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 -1.4804 -2.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9769 0.8529 -1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 -1.1219 -3.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 1.2117 -2.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 -0.1162 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 3.1118 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 2.3830 1.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 -0.3115 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3411 0.8214 -4.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 4.4289 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 3.7003 2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 4.7231 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 -0.9804 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 -0.6112 3.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0092 -1.2000 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 -0.1805 -5.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1896 -1.9491 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 -1.5798 3.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 -2.2489 2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 -2.1628 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 -0.4132 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1346 -2.3388 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8137 -0.5892 -1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 6.2383 3.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 -1.5520 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0266 -1.7094 -1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8943 -3.8409 2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 0.6398 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 -1.7816 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 -0.2282 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 -2.5210 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -1.3816 -3.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 0.9769 -2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 1.5816 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4831 -1.3094 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 -1.7587 -3.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 2.2484 -2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 1.1361 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 2.8993 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 1.6178 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -1.6357 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 5.2215 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 3.8578 3.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 -0.7452 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 -0.0972 3.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5755 -0.8095 -5.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 -0.7928 -5.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1467 0.3490 -6.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 -2.4256 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 -1.8085 4.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4359 -2.7752 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9383 0.3519 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1832 0.0323 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 5.9721 3.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 5.7363 3.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 7.3139 3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7499 -1.5102 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1826 -2.7204 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2461 -1.0113 -2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4946 -4.5631 2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3293 -4.4084 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5929 -3.1324 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 23 2 0 0 0 0 6 30 1 0 0 0 0 6 42 1 0 0 0 0 7 27 2 0 0 0 0 8 37 1 0 0 0 0 8 45 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 27 1 0 0 0 0 12 23 1 0 0 0 0 12 33 1 0 0 0 0 12 59 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 25 29 2 0 0 0 0 25 58 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 34 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 31 35 1 0 0 0 0 31 62 1 0 0 0 0 32 36 2 0 0 0 0 32 63 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 37 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 38 40 1 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 70 1 0 0 0 0 40 43 2 0 0 0 0 41 43 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 43 44 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 45 80 1 0 0 0 0 M END > 60158433 > 1.2 > 1 49 42 61 39 34 40 36 31 18 7 10 20 37 29 60 35 55 44 14 5 17 16 30 41 56 32 52 19 53 48 9 46 38 50 33 11 51 58 22 27 45 8 25 6 3 43 54 28 13 23 21 12 2 59 57 24 47 26 4 15 > 57 1 -0.18 10 -0.66 11 -0.66 12 -0.55 13 0.29 14 0.44 15 0.06 16 0.57 17 0.57 18 -0.14 19 0.3 2 -0.33 20 0.3 21 0.3 22 0.3 23 0.69 24 -0.15 25 -0.15 26 0.1 27 0.57 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.12 34 0.06 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.57 40 0.18 41 -0.15 42 0.28 43 -0.14 44 0.14 45 0.28 5 -0.57 57 0.15 58 0.15 59 0.37 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 8 -0.36 9 -0.42 > 13 > 12 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 13 14 15 17 rings 6 10 11 19 20 21 22 rings 6 18 24 25 28 29 30 rings 6 26 31 32 35 36 37 rings 6 33 38 39 40 41 43 rings > 45 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F1E100000001 > 168.72 > 60.902 > 10032420 55 17603863429355652883 11445158 3 18267317597641290175 11763715 3 16055179406021477297 12106331 60 18269844117028676406 12342043 65 18042410295309382347 12788726 201 17981308011692276312 13540713 5 16772671216427249889 13673619 4 18041292066029806371 13690498 29 17748829643879659795 13782708 43 17968388951507658002 14068700 675 18261692410797508664 14340393 91 17095244743583071063 14955137 171 18342470265150182576 15021287 119 17988651817167902523 15324884 4 17898267627969768453 15815584 197 17681799085486030952 16114785 44 16126409896448080888 19319366 153 17179091052682152309 244849 19 18116131437565938521 255183 313 15984838003838065651 3380486 145 17774441564298890229 44880168 125 16772401613136070814 508180 173 18196906947573798765 57527358 35 18056487386151854195 58083652 198 18343026613860202040 6058803 2 17200795789827901481 6691757 9 15195292989040708811 9896288 288 17910410398432257338 > 876.66 17.88 5.95 5.25 35.89 14.37 -7 -26.69 -1.66 3.03 5.33 -14.93 -1.75 3.76 > 1868.279 > 490.6 > 2 5 10 $$$$