71232 -OEChem-05102419113D 63 66 0 1 0 0 0 0 0999 V2000 4.6067 -0.0855 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0985 -0.6226 1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 0.8303 0.2785 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1974 0.0847 -0.8783 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0130 1.1139 0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7236 -0.2470 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2748 -0.0639 -0.4603 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6664 0.0565 -0.3534 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4938 -1.2712 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -1.1042 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 0.7535 0.7495 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4247 2.0081 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 1.9008 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 1.4584 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 2.0954 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0425 -1.4429 -0.5385 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1487 0.8548 -2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 0.6878 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3608 0.9662 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 -1.0441 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 -1.2501 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 -0.3466 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -2.4246 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 -0.9013 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -2.0065 2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 0.1983 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 1.7351 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -0.7997 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -1.8904 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 -1.8324 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -0.6712 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 -2.1056 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 0.1690 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 2.3683 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2133 2.8524 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 2.8852 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 1.3780 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 2.1393 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 1.4733 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 2.6044 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 2.7631 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 -1.9507 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 0.2634 -3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 1.0764 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 1.8113 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2265 0.0705 -2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 0.9522 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9541 1.6222 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 1.6462 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7153 1.4091 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 -2.0275 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -1.0293 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 -2.2163 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 -0.8123 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 -3.3514 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -2.7129 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 -2.0166 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 -0.9384 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 0.0411 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 -0.9529 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 -1.9698 3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -2.9930 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7587 -1.8999 2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 58 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 19 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 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 M END > 71232 > 0.8 > 1 > 7 1 -0.68 19 0.06 2 -0.57 21 0.06 22 0.45 58 0.4 8 0.28 > 4 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 5 3 4 8 12 14 rings 6 3 4 5 6 9 10 rings 6 5 6 7 11 13 15 rings 6 7 11 16 19 21 22 rings > 25 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 0001164000000001 > 93.0096 > 40.683 > 10319926 262 17773877489786548202 10759866 29 18190467258340709868 11132069 177 16773792606423265980 11578080 2 18043223861000505668 12166972 35 18113902675566549700 12236239 1 18186805763917961088 12403259 118 17989486303675775177 12403814 3 18040439901985033189 12422481 6 17988648423916683819 12553582 1 18131070415630952349 12596602 18 18409157802023171578 12633257 1 18341899610094250203 12788726 201 18201732733924686073 12839892 36 18201431433452730910 13140716 1 17987509475920327354 13224815 77 17989490744313035621 13533116 47 18113335319298195826 13583140 156 18262216894427630876 13675066 3 17060622196092024780 14178342 30 17915467090715354064 14341114 176 18410579504432450328 14341114 328 18202569496506028049 14790565 3 17048793911846775344 15196674 1 18060424654947977949 15238133 3 18270976656179420561 15788980 27 17968090915168110917 16728300 4 18118948209857096594 17349148 13 18411700988886007543 17857418 61 18335133189788114618 17980427 23 16916201387124223400 1813 80 18114191821291515268 19784866 240 17749107755753968362 200 152 14634868691221867877 21267235 1 18059873760735446773 21421861 104 18340495443435339587 21637258 2 17095515150919274170 21792934 111 17987524719692892489 22182313 1 17346046545539780524 23402539 116 18272083899154167205 23557571 272 17560537113396368508 23559900 14 17630905810518946118 2838139 119 13540806097250259411 3004659 81 18412271644269448100 335352 9 18131359605028381189 3411729 13 17915451904360193072 34797466 226 11959734897393041145 350125 39 18059862791748285952 3680242 22 18342746186618167187 3886686 26 17190379695403696978 4072396 5 18202281394342266111 465052 167 18334298664973864586 5104073 3 18129945705925826035 559249 180 18188481363840981939 59755656 215 18200609011439681550 9709674 26 18059588978892472135 > 502.75 11.87 2.15 1.68 1.59 0.05 0.33 4.84 -5 0.09 -0.75 1.27 0.17 -1.37 > 1057.302 > 282.2 > 2 5 10 $$$$