7109278 -OEChem-04192408503D 47 49 0 0 0 0 0 0 0999 V2000 3.6525 1.7927 0.3532 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 2.8432 -1.2463 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -2.5453 -1.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -1.0068 0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6997 -1.0387 0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8048 1.2588 0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 0.3904 -0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -2.8870 0.7577 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 1.1090 -0.3965 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5541 -0.4344 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 -1.2365 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 0.7775 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 -0.3429 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4518 1.7552 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 1.0121 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 -0.7387 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 0.3236 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 -2.0814 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 1.3945 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 -0.0201 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 0.0398 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 -1.1380 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5542 1.2739 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6929 0.1524 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0444 -1.0818 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 1.3302 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1459 0.2111 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1293 -1.1128 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6261 -0.0851 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4156 -1.0874 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1538 -1.9511 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 -1.8152 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5636 1.3020 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5643 0.4251 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 2.4703 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 2.3244 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 -0.5130 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -3.8431 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 -2.5530 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 1.8360 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 -2.1083 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 2.2137 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5832 -2.0240 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4340 2.3014 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5406 -0.6772 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5225 -0.6000 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4151 -2.1668 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 27 2 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 8 18 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 7109278 > 1 > 1 21 22 15 3 12 20 5 19 2 8 7 13 18 9 6 10 11 4 14 16 17 > 34 1 -0.08 11 0.18 13 -0.18 14 0.18 15 -0.14 16 -0.09 17 0.1 18 0.72 19 0.5 2 -0.38 20 0.54 21 0.09 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.63 28 0.28 3 -0.57 37 0.37 38 0.37 39 0.37 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.43 6 -0.57 7 -0.49 8 -0.8 9 -0.49 > 8.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 5 1 13 15 16 17 rings 6 10 11 12 13 14 15 rings 6 21 22 23 24 25 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 006C7A9E00000001 > 90.1699 > 50.84 > 10050765 1 18121779426454313064 10165383 225 18270397313517849400 10299344 5 18202282511191856095 10411042 1 17981610361128554158 10906281 52 18042141954553912420 11315181 36 18060703897185162913 11578080 2 13613144096432685225 11719270 70 18273213089259620734 12166972 35 18412265056117319905 12516196 113 18411136935442963284 12838862 33 18336811057448540466 13073987 5 18340770338917570569 13383665 225 18042988501340645772 13402501 40 18335138692126192480 13533116 47 18060138713189344851 13685833 64 18408324388830289481 13885169 127 18410011023099592193 14117953 113 18335708247792128086 14170010 4 18408604785627952869 14251764 18 18411983572296830085 14251764 46 18335419080455286176 14394314 77 18340210683595053521 14933364 13 18412825781018660177 15183329 4 18408886217855165337 15461852 350 17275096242138386405 15840311 113 18334016121273042708 15849732 13 18411981373189114021 16120349 18 18341046410324607136 18335252 98 18342178882401480547 18608769 82 18339079393224302491 18681886 176 18410005564159021809 20771845 140 16486969554407161558 21267235 1 18408606958907732996 21315763 28 18412544292924971536 22224240 67 18341325674262955472 22956985 138 17608355854491423554 232437 2 18412545413900834195 23559900 14 18340199812410003729 249057 3 18040717008927125907 3004659 81 18113337518063247844 335352 9 18260269676208734014 3383291 50 17968385636715987595 34797466 226 17346604088335019588 3633792 109 18130793308915225403 4073 2 18188213203221054858 4325135 7 18342738524444041879 59520757 100 16515975877295374451 59755656 215 18335422340462057738 9663363 56 17022614299433687004 99344 41 18412545406059992447 9962374 69 18263922297587809863 > 545.51 25.21 2.43 0.82 28.79 0.25 -0.15 2.88 2.91 -2.15 -0.48 -0.59 -0.03 0.56 > 1145.62 > 309.3 > 2 5 10 $$$$