67238149 -OEChem-04232420223D 45 48 0 0 0 0 0 0 0999 V2000 3.7387 -1.4379 -0.1376 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9439 -1.8367 0.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0052 1.1153 0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 -0.8124 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 0.5783 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 0.3410 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1512 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7464 -0.7633 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 -1.5027 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4931 1.3013 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 0.7069 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 1.5128 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -0.6478 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7133 0.6206 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 1.6958 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -0.4649 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 0.8976 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0605 -1.4704 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8958 0.0996 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 -0.0919 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 -0.9724 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 1.3533 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1214 -0.7908 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8189 1.5348 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6616 0.4628 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3476 -1.5804 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5866 -2.5840 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4786 2.3826 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 2.2961 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2264 -1.5671 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6359 1.1909 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 2.6149 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -1.2495 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 1.9290 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3753 -1.7352 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9995 -2.3858 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8337 -0.8421 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 -1.1311 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 -1.9546 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 2.2110 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2394 2.5101 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7255 0.6736 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8497 -2.5211 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6950 -1.2865 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6303 -0.8540 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 27 1 0 0 0 0 10 14 2 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 3 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 67238149 > 0.8 > 2 5 3 4 1 > 39 1 -0.08 10 -0.15 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.18 18 0.14 19 0.03 2 -0.36 20 -0.18 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 0.04 40 0.15 41 0.15 42 0.15 5 0.23 6 0.05 7 0.33 8 -0.14 9 -0.15 > 4 > 6 1 2 acceptor 1 3 acceptor 5 1 3 4 5 7 rings 6 19 21 22 23 24 25 rings 6 4 5 8 9 10 14 rings 6 6 11 12 13 15 16 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0401F90500000002 > 85.3052 > 30.52 > 10050765 1 18052258388704083508 100830 39 18338515232243428573 102385 1 15478693399041217068 10299344 5 18410575084673634933 10625338 86 14189577408005704699 106641 1 17917991693961244602 11135926 11 18131059412151724087 11315181 36 18341896286702121281 11524674 6 16917064477929178359 11719270 70 18272931601044632542 12082328 90 18409445865501111749 13533116 47 13614252443040538108 13685833 64 18411983572491801137 13885169 127 18335983091102339509 14118638 360 15068890928481459085 14150022 121 16917077616471721761 14178184 131 18129662049486452871 14202775 3 18410298007739362398 14251764 18 18060420218025098097 14251764 46 18410292501590087151 14933364 13 18410291406516215349 15183329 4 15647052664048875833 15419008 91 18264187210380349901 15510794 2 18411700972471217839 15840311 113 18186804720927087820 15849732 13 18410855464602666148 1754911 235 11674878900778278763 18335252 98 18413110554324590758 18608769 82 18411134753699563431 19841028 212 18189332369289551770 20105231 36 18060144223886100582 21049683 271 18411983593920184776 21095086 128 17894910724422663866 21150785 3 16298387954658937502 21267235 1 18272090470849749316 21315763 28 18407760334906996188 21362267 20 18342174514236378135 21792934 111 17988350504265084552 21792961 116 18342168917265126597 22224240 67 17312820485390639226 232437 2 18409168809460328754 23569917 315 18341338786857165414 23576562 1 12902129638060275339 246663 6 18411421713001305903 249057 3 15791738524250132890 3004659 81 18187081754342890544 3178227 256 17704074014121653427 335352 9 18343862229643630660 4073 2 18041283265726213050 4325135 7 18413388718398162700 58083652 198 16773506738149011361 59520757 100 16443357523985214034 59682541 35 18130784581457465802 6691757 9 15339116867313171335 67123 10 18335139804005880868 > 528.07 31.05 1.77 0.69 12.78 0.09 -0.01 11.71 1.72 0.59 0.13 0.19 -0.01 1.07 > 1153.138 > 288.8 > 2 5 10 $$$$