60191740 -OEChem-04252403553D 60 63 0 1 0 0 0 0 0999 V2000 2.2934 -3.9371 -1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 -1.6582 0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4837 1.5587 -1.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 -0.7953 0.0577 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 1.8737 1.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 -1.8568 0.0249 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9374 -0.9513 -0.9107 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8653 0.2073 -0.5268 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6331 0.6471 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0194 -0.7135 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 -3.1164 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -0.7804 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6382 0.8693 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 0.7790 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 2.2048 1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0227 2.1130 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0231 2.3357 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 1.1316 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 -1.5406 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 0.1342 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5865 -1.3860 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 0.2887 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 -0.4713 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7167 -0.3134 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8961 -0.1805 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3005 -0.0221 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0566 0.8406 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9128 -0.7448 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4252 0.9808 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2813 -0.6044 1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0376 0.2583 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9777 2.8495 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 -2.0158 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -1.2303 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 0.7033 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 1.4303 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 -3.6797 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -2.9036 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1271 0.8356 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3876 0.0670 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0121 -0.0397 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 0.6820 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1201 2.3034 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6481 3.0253 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 2.9291 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5434 2.1454 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4751 3.3291 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8366 1.6045 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -2.2784 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 0.7295 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -4.7402 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -1.9889 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 1.0056 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3378 -1.4218 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0212 1.6504 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7582 -1.1669 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1031 0.3673 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 3.2766 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2192 2.7832 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7920 3.5072 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 10 2 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 18 3 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 60191740 > 1 > 1 18 27 26 8 7 20 19 10 25 14 2 5 4 11 21 12 23 6 3 16 22 24 15 17 13 9 > 36 1 -0.68 10 0.57 11 0.28 12 -0.11 18 0.38 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.07 24 -0.07 25 -0.07 26 0.07 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 4 -0.51 49 0.15 5 -0.56 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 7 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 6 12 19 20 21 22 23 rings 6 26 27 28 29 30 31 rings 6 9 13 14 15 16 17 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039673FC00000001 > 79.3667 > 45.674 > 10 15 18334295375160550739 10162869 55 18340481270886963463 10625338 86 18413386536376155881 106641 1 17530686545317758697 10952577 141 18194693786077101908 11181472 205 17059509434706353755 11386260 185 12967123943700139274 11456790 92 18261379045588762872 11578821 258 18413389839496572489 12539765 74 17703799085013213039 14118638 360 17917717851204859249 14251764 18 18040435512238195575 14849402 71 18343303699644612809 15183329 4 17203609277243920865 15419008 47 18335700517047076581 15419008 91 17968366850270156109 1577012 14 18130500911599726543 15840311 113 18260834826177415324 16090146 7 15195296377427079383 1754908 1 16877944949345269689 18608769 82 18333731338670184681 19315958 150 18410016528562142850 20505436 4 17704068516938750430 21130935 74 17749669589200918843 21315759 40 14490197107407727435 21792934 111 17530677688968522989 22224240 67 18334574667708819299 23576562 1 15481808230301039073 24771293 8 18261109712009499799 4073 2 18334299781840065203 4112364 45 17896044398457865524 4340502 62 17167854288959474562 4403749 210 18199185285858562722 49967989 163 15983957389592133053 5109719 28 18336554879850354240 5758199 1 18272653471388288375 59682541 35 18260553355284318027 6081469 158 12463579473486590656 636775 72 18337108953157005413 6438161 24 10087645879947891348 > 630.97 28.57 2.77 1.38 28.79 1.06 0.13 -16.91 7.67 -3.92 -0.66 0.05 -0.27 2.29 > 1351.647 > 345.7 > 2 5 10 $$$$