53383355 -OEChem-04192406183D 58 62 0 1 0 0 0 0 0999 V2000 1.5532 6.1659 -0.9091 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 5.2367 -1.3439 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 5.4316 0.7127 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 0.0839 0.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2814 -0.5288 1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 -0.7219 2.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7405 0.2324 1.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 -1.1490 -0.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 -3.2640 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 0.1615 -0.7113 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 -0.0580 -0.9660 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4852 1.2953 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5553 -2.4206 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -0.9411 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -0.1621 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 -3.4526 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6687 -2.1075 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 1.5718 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 2.2675 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 -2.6781 -2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -4.7232 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 3.7927 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 2.8205 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 3.5163 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -1.9370 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -3.9468 -2.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 -4.9705 -2.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 0.1795 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3658 5.1288 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8096 -2.8109 1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9542 0.5212 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 -0.1445 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6446 -2.0864 2.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 -0.8212 2.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2508 0.5391 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -0.1266 1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4752 0.2152 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8980 -0.1093 2.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 -0.1232 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 0.8270 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 2.1122 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -1.9317 -2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 0.4266 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -5.5300 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 3.0163 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1441 4.2682 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 -4.1348 -3.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -5.9585 -2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 -3.8422 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 0.7756 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -0.4143 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5255 -2.4416 3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3863 0.0746 3.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0821 0.8060 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 -0.3876 2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5920 -1.1426 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3871 0.6061 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9668 -0.0440 2.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 25 1 0 0 0 0 6 34 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 16 21 2 0 0 0 0 17 25 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 24 2 0 0 0 0 19 41 1 0 0 0 0 20 26 1 0 0 0 0 20 42 1 0 0 0 0 21 27 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 30 2 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 30 49 1 0 0 0 0 31 35 1 0 0 0 0 31 50 1 0 0 0 0 32 36 2 0 0 0 0 32 51 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 35 37 2 0 0 0 0 35 54 1 0 0 0 0 36 37 1 0 0 0 0 36 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 M END > 53383355 > 1 > 1 24 25 26 27 23 13 17 9 14 3 15 16 20 8 18 28 4 10 21 12 22 11 5 19 2 7 6 > 54 1 -0.34 10 -0.55 11 0.5 12 -0.14 13 0.12 14 0.63 15 0.57 16 0.18 17 0.53 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.05 26 -0.15 27 -0.15 28 0.12 29 1.16 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.01 35 -0.15 36 -0.15 37 0.08 38 0.28 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.28 7 -0.36 8 -0.48 9 -0.63 > 8 > 11 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 5 6 25 30 33 34 rings 6 12 18 19 22 23 24 rings 6 13 16 20 21 26 27 rings 6 28 31 32 35 36 37 rings 6 8 9 13 14 16 17 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 032E90BB00000001 > 120.8409 > 55.874 > 10169797 241 17898320374869722459 10190108 129 17987246520990972206 10653451 467 17976513053947142948 11445158 3 18336532885185805741 11505856 67 16604938703487332997 12058002 1 18197521552797929747 12440605 4 17905601460373350578 13540713 5 18125991900904289887 13636023 51 17168155567138888839 13782708 43 17531541919069322147 140371 6 18340211774167651265 14400156 350 18411141333737570141 14840074 17 18341035342668548070 14955137 171 18409731746803018630 15420108 30 18124595537678599253 15840311 113 17130989759903015483 15927050 60 17978231883316669804 17980427 23 18341599443530975047 18365409 1 17487592308539542103 18393751 57 18200010890495198730 1979834 28 18272373010293209755 20600515 1 17606961681102071597 20739085 24 18200032828786966415 21344244 78 18271249326916299817 21796203 349 18408040693423876654 2260408 40 17915188923201051995 25019877 29 17417227889261803246 25223398 141 16318118373050379253 255183 313 17985515945934949378 3178227 256 18263093243829295732 3380486 145 18051946187431247783 469060 322 17981567586425153414 613672 6 18120929517478607335 7399639 24 17911218543526408030 9896288 288 17470458790130078394 9962374 69 18334850646192982107 9982175 49 18270098232409662359 > 721.78 13.18 7.73 2.68 29.11 9.79 -0.97 -3.26 -15.15 -11.46 6.3 -1.29 -2.31 -2.07 > 1607.212 > 382.9 > 2 5 10 $$$$