72678333 -OEChem-04162417553D 67 72 0 1 0 0 0 0 0999 V2000 -1.5490 -4.2789 0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 -0.8200 1.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 -2.2433 -1.9568 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9656 -1.1563 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 5.9099 0.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 -0.7794 0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -2.1145 -0.4707 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 1.5279 -0.2213 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -0.8258 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 -0.6088 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -1.1926 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -1.9819 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 0.4402 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 -0.9740 -0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2101 0.2905 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -3.4113 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 1.8005 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3055 -3.3124 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 -4.3472 2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6955 -2.8653 2.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3114 -0.6246 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 2.4663 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -1.0138 -1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 -0.1801 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 2.5551 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1772 1.8180 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 -1.3938 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3885 0.6907 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 3.8439 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 3.9332 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 4.5666 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 -2.0855 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 -0.1335 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 6.5004 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 -1.3871 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 0.3692 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -0.5923 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -2.2530 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 -1.7792 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -2.9181 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 -1.0622 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 -3.3543 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 -4.9060 2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 -4.8698 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 -2.3915 2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 -2.4317 2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0867 -0.9424 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 -0.2043 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 0.4460 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 2.0884 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 2.5764 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 0.9247 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 2.1838 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3269 -1.0414 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 -2.1176 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 1.4420 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 1.2334 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8473 4.2883 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 4.5083 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -2.5731 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 -2.8627 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2864 0.5168 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 -0.5809 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9316 -2.2520 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 7.5707 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 6.1090 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 6.4088 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 2 0 0 0 0 3 23 1 0 0 0 0 3 64 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 41 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 22 29 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > 72678333 > 1 > 1 49 36 24 16 39 34 31 48 29 28 45 11 50 37 44 18 21 6 46 38 43 20 26 40 41 10 33 17 42 15 30 25 27 47 35 9 32 23 7 13 4 19 2 5 8 14 22 12 3 > 40 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 0.48 15 -0.33 16 -0.1 18 0.63 19 -0.2 2 -0.57 20 -0.2 21 0.57 22 -0.15 23 0.28 24 0.06 25 -0.15 26 0.26 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 0.28 33 0.28 34 0.28 4 -0.56 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.36 50 0.15 58 0.15 59 0.15 6 -0.51 64 0.4 7 -0.66 8 0.05 9 0.16 > 9 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 8 cation 4 6 9 10 11 rings 5 8 13 15 17 22 rings 6 17 22 25 29 30 31 rings 6 4 24 27 28 32 33 rings 6 7 9 12 13 14 15 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FBBD00000001 > 93.4221 > 61.084 > 10074138 170 18337944576532499424 10411042 1 18341606074986282431 1100329 8 18410575089491348437 11297750 10 17898565643324549887 11488393 25 17832425671631063377 11578080 2 17317010818593037589 12293681 160 18191843675310873533 12422481 6 17986978373128677442 12788726 201 18265600014360242011 13140716 1 18410581720577916553 13540713 4 17610324314985329151 13782708 43 17632294575937609478 138480 1 15818473845459874436 13911987 19 18119512259828301493 13955234 65 16752701460604600409 14363568 33 17762063533102817416 14790565 3 17909269083255812249 14844126 61 18408322202549985610 14955137 171 18265905828637291058 15042514 8 18409175410661175126 15064981 194 18261974959221157900 15200665 1 18340770317046972059 15230672 131 17689727359867594270 15361156 5 18271253720847354366 15420108 30 16396306853031412319 15968369 26 17615388690785206892 16087824 20 18198617737008212501 19611394 137 17900820763179012784 20101258 96 18339083786437236962 20721686 56 18268135647451673976 21796203 349 17830769751433459570 22440779 20 17256029550276091778 23558518 356 17977933592910440479 23559900 14 18122609820063996679 23845131 108 17832152614674552801 283562 15 18123185702465035677 3178227 256 18337963299366080481 3418910 222 18263371446953595564 4015057 19 18194948867688201719 4058900 60 17761499088464048769 4073 2 18409451350512439222 50150288 127 18042133063343584338 5171179 24 17975971287341578723 57527573 199 18268156366431730959 6371380 46 18260822744566468307 6673363 416 18267600164574227620 7808743 9 18125435303192058040 79837 15 18193287290653722770 9896288 288 18122634842337670145 9981440 41 17903930954207521064 > 655.41 11.24 7.72 1.45 23 11.9 0.17 -9.48 0.48 -10.45 3.33 -1.33 -1.57 1.32 > 1427.32 > 357 > 2 5 10 $$$$