49795470 -OEChem-03282412173D 55 58 0 1 0 0 0 0 0999 V2000 -2.3447 -2.7681 -0.4765 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 0.4718 -0.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 1.4670 2.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5208 2.8262 0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3854 -1.0823 2.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 1.3875 -3.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -1.6594 1.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.4570 0.2426 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 -0.9909 -0.7267 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5313 0.8140 1.3730 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5126 1.8406 0.2405 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2304 0.0059 1.4076 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1868 1.1464 -1.0851 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9130 -0.5575 0.0108 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0928 2.1166 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5468 -1.1279 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 -1.2868 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -2.5981 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 -0.9242 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 -3.5562 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0076 -1.8730 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -3.1713 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -1.4970 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5462 -0.6059 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6964 0.8224 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 -0.8166 -2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 1.8382 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 1.1334 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 3.1653 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 2.4605 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9753 3.4763 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3828 0.1339 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4739 2.3628 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 0.6312 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9562 0.3945 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6593 -1.3146 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 2.6275 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8967 2.8582 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5349 1.9786 2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 2.4273 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1107 -1.6444 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1850 2.0257 -4.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 0.0910 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 -4.5716 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -3.9066 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 -1.2631 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0749 -0.7891 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 -1.3596 -2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 -1.1799 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 0.2478 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7473 1.6095 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6874 0.3536 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9915 3.9562 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 2.7028 2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0842 4.5094 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 11 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 41 1 0 0 0 0 6 15 1 0 0 0 0 6 42 1 0 0 0 0 7 23 2 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 49795470 > 1 > 1 112 124 57 129 64 115 32 7 119 39 55 24 101 59 79 127 29 60 73 74 78 111 140 134 44 144 102 34 21 82 67 126 28 72 142 16 81 45 100 91 41 80 58 62 69 53 2 46 121 61 141 37 145 128 89 94 87 95 48 56 138 98 86 18 14 106 88 125 36 77 5 35 120 103 8 33 113 136 132 137 75 4 20 19 108 25 40 15 114 92 93 76 17 99 85 71 63 109 139 116 131 31 54 49 135 13 122 50 10 130 90 133 68 84 66 110 123 23 43 117 26 6 52 9 12 107 104 118 96 143 11 51 97 105 22 70 3 38 27 42 30 65 83 47 > 43 1 -0.08 10 0.28 11 0.28 12 0.28 13 0.28 14 0.46 15 0.28 16 0.2 17 0.23 18 0.04 19 -0.15 2 -0.56 20 -0.15 21 0.09 22 -0.15 23 0.54 24 0.44 25 -0.14 26 0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 5 -0.68 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.68 7 -0.57 8 -0.57 9 -0.66 > 7.2 > 15 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 5 1 8 16 17 18 rings 6 17 18 19 20 21 22 rings 6 2 10 11 12 13 14 rings 6 25 27 28 29 30 31 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 02F7D18E00000001 > 84.7847 > 76.218 > 10319926 262 16443064950232377059 10554248 39 17846217713978753742 10556698 54 17203030911899339209 10622 236 11239185294228436052 10883706 89 17459447993659924592 10904742 38 17750780083292101477 10930396 42 17313109670688513577 11070050 100 16877657981521736066 11399510 152 17168434744534865705 11796584 16 12391513040332393606 12422481 6 17458338641850714220 12975358 362 18262250957809240749 13782708 43 11891324379287779760 13885169 86 18412552023765702217 13911852 28 8214149538399114234 14211702 104 9367352535225773036 14251764 75 18341900701026090354 14790565 3 18341899584413844496 14950920 106 15068629317791614559 15183329 4 18343865545543596920 15274700 21 18055081123190687763 16708801 149 18199180702943712368 16989378 47 11023830630269596904 1768 210 18272357703108420717 18393751 57 18334300834417905955 20058555 10 18410575093274762112 20398071 356 9439406843223589380 20691028 202 18271814488514251329 20715895 44 18342737438734889122 21033648 29 17749669585295808549 21599406 157 14189579662858584264 23559900 14 17988651783647577446 23569914 2 17462523386985123356 249057 3 18272094873418691966 25122255 55 9655578504292750169 2748736 6 18341323461869806560 2838139 119 18271524200084904510 3459 39 18338225068330905184 3472631 163 18272092708063876942 3610482 184 16917077633461205153 376196 1 18411704292371064222 4258327 124 18341608223050094583 437795 96 18040705961734015821 50009960 94 10302990665640589164 5104073 3 18040436568331224259 5364581 5 17749964382860534329 550186 72 18339363097256851907 6034566 193 18272373074981339839 6058803 2 18268406062904571230 6697151 62 17539954092738048091 6898599 12 17987516086118083310 7918774 8 9583520927761635348 > 596.64 19.05 4.22 2.05 5.87 0.05 0.61 -20.49 -0.89 2.68 0.28 -3.1 -1.29 1.41 > 1276.792 > 332 > 2 5 10 $$$$