59880342 -OEChem-04262403493D 58 57 0 1 0 0 0 0 0999 V2000 0.3978 1.9836 -1.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3459 0.9770 1.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 2.1532 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 1.3505 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 0.6268 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 1.3942 -0.5781 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0133 0.5813 -2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 2.1497 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 -0.1034 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 1.6633 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8495 0.1008 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5537 -0.6029 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 0.2541 2.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8706 0.4506 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.9220 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 -0.6524 2.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 -1.5655 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 -2.3335 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -2.6532 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 -1.9537 1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 -2.2252 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 1.3122 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -2.6778 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 1.6923 2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 2.3739 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 0.8615 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 1.1317 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 -0.3959 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.3632 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2657 1.5996 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 0.0464 -3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 3.1858 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0580 -1.1348 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -0.1269 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 0.4287 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 2.3080 2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7176 -0.5265 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9519 1.0187 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 0.0506 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -0.8040 -3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -0.0727 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 0.2600 3.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 1.9946 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 1.0022 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 -0.4685 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 -2.6274 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 -0.2461 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -1.4799 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 -0.5401 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4646 -3.3345 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 -3.6918 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 -2.2450 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -2.5423 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 -2.3227 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 -3.1321 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 1.2565 3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 2.7446 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 1.5962 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 43 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 22 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 46 1 0 0 0 0 16 20 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 2 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 59880342 > 1.6 > 1 20 83 50 44 165 15 168 46 53 115 137 7 65 59 76 120 103 89 121 47 61 132 34 149 58 90 152 96 40 12 93 64 113 114 123 71 10 158 63 155 8 52 105 143 16 57 160 112 118 33 107 116 144 25 162 125 157 35 154 100 75 153 108 37 167 21 163 74 84 92 101 127 79 41 129 69 14 136 99 156 51 119 48 106 60 95 82 39 135 26 6 166 13 128 80 49 109 66 32 94 68 134 85 98 147 126 159 130 124 169 62 86 19 70 104 23 164 122 27 81 67 11 38 17 150 31 3 45 131 56 141 148 140 110 97 111 91 5 2 78 77 139 22 138 151 146 72 88 161 42 54 145 4 9 29 18 36 133 117 73 55 24 142 87 43 28 30 102 > 28 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.43 20 -0.29 21 -0.29 22 0.66 23 -0.29 24 0.28 3 -0.57 32 0.15 36 0.15 43 0.4 46 0.15 47 0.15 50 0.15 53 0.15 54 0.15 55 0.15 6 0.42 8 -0.29 > 15 > 5 1 1 acceptor 1 1 donor 1 3 acceptor 1 9 hydrophobe 4 11 12 14 15 hydrophobe > 24 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 0391B39600000001 > 16.9197 > 25.372 > 10369192 42 15286221587071577742 10708813 3 18198319811308686595 11244481 83 16081375124402909279 12035759 4 18408322206949804542 13947920 75 18343306964088094230 14251740 79 18200891633219840092 14251751 93 18266201550178252282 14251757 17 17560258967298562516 14251764 3 15266193995108010843 15664445 248 15673785481620348398 18336668 15 18195222460925008355 23557571 272 16558167415781885483 23559900 14 17703223026766927381 2637199 183 17750231568554793942 3459 83 18340215085772637782 513532 50 17488442230779359438 550186 7 16825855873874488008 > 476.3 10.42 3.15 2.68 0.82 1.2 -0.76 -1.93 6.92 -0.47 -0.77 2.01 -0.28 -2.02 > 902.896 > 292.2 > 2 5 10 $$$$