60956 -OEChem-04182400093D 68 74 0 1 0 0 0 0 0999 V2000 -6.4596 0.4541 -0.5479 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 -2.6848 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 2.8212 -0.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0005 -2.2202 -0.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -4.4597 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2494 -1.6467 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 0.9910 -0.6129 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 2.8294 -0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 5.1850 1.2639 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 -1.8548 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 0.4743 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 0.4091 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 1.6076 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 -0.3376 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 1.6297 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -0.6665 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 -0.5117 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 2.6860 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 4.0199 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0574 -1.3469 0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0282 0.7798 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 -0.8117 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -1.0972 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 3.9468 1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 5.2783 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 1.6403 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 -1.9254 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3822 1.4018 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 -1.3781 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3374 -0.8735 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 -0.9407 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -3.1237 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 5.3192 1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -2.1583 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 -3.2428 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4568 -2.2481 2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 -3.5698 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 -4.3750 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 2.4448 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 1.9534 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 1.5595 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 1.7497 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 2.4821 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 1.8539 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 4.1523 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 3.9112 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4167 -2.1326 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 4.0447 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 3.8309 2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 6.1538 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 5.4657 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5714 1.9718 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4629 2.0910 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4316 -0.3675 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3846 -1.7885 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 -0.1369 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 -3.9872 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 5.3122 2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3890 6.2821 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6343 4.5272 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7138 -3.1711 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4072 -1.8460 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3511 -3.2826 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5387 -2.2876 3.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5571 -3.5451 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 -3.9964 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 -5.3950 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9698 -3.9259 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 30 1 0 0 0 0 2 20 1 0 0 0 0 2 61 1 0 0 0 0 3 26 2 0 0 0 0 4 34 1 0 0 0 0 4 37 1 0 0 0 0 5 35 1 0 0 0 0 5 38 1 0 0 0 0 6 30 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 33 1 0 0 0 0 10 16 2 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 23 2 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 22 31 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 32 2 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 36 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 31 34 1 0 0 0 0 31 56 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > 60956 > 1 > 2 4 1 3 5 > 39 1 -0.43 10 -0.62 11 -0.14 12 -0.14 13 0.44 14 0.08 15 0.41 16 0.34 17 -0.14 18 0.27 19 0.27 2 -0.68 20 0.48 21 -0.12 23 -0.15 24 0.27 25 0.27 26 0.62 27 0.31 28 0.42 3 -0.57 30 0.66 31 -0.15 32 -0.15 33 0.27 34 0.08 35 0.08 37 0.28 38 0.28 4 -0.36 47 0.15 5 -0.36 56 0.15 57 0.15 6 -0.57 61 0.4 7 -0.47 8 -0.81 9 -0.81 > 5.8 > 17 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 cation 5 7 11 13 14 16 rings 6 1 17 20 21 28 30 rings 6 10 11 12 16 22 27 rings 6 22 27 31 32 34 35 rings 6 4 5 34 35 37 38 rings 6 7 14 17 21 23 26 rings 6 8 9 18 19 24 25 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0000EE1C00000002 > 125.3714 > 86.569 > 10169797 241 18267324160320065919 10290309 65 18266170823935685749 10411042 1 18337953364473611774 11062273 19 18410863131662712628 11093857 51 17753067264888135500 11136131 41 18191574470792210538 11297750 10 18261103037440749093 11331351 85 17845935100756172350 11411753 3 18113330947643856989 11456790 92 18194413199805154593 12107183 9 18196100941389561505 12166972 35 18272086067548253426 12342043 65 18113346314493763331 12403259 226 18335136440872882925 12516196 113 18267299842373465246 12522641 24 18271256026838226473 12788726 201 17474370393394014824 131258 43 18127991741210080198 13383668 362 18268698588419820930 13540713 4 18187918504757341077 13757389 114 16751572876854796868 13782708 43 17967818219226489503 13955234 65 18339646762455984576 140371 6 17762341314866245654 14068700 675 18272366417317502403 14790565 3 17615976946791418501 14849402 71 18340214089065833664 14955137 171 18341047411510494478 15021287 119 18201996599709432911 15064986 96 18196062578741778152 15297060 5 17687768424550457740 15351339 4 17533494530528134818 15878777 1 15230760356677785972 15890870 6 17979916343114708773 15927050 60 18053100911417657286 15968369 26 17825105063263111013 16096371 109 18198056087100163897 16991971 28 18269847436864563998 16992752 21 18195256512613069830 17492 89 18261117391738396919 17980427 26 18127397068122022852 18393751 57 17690839382091135345 18681886 176 18339917121878628122 19319366 153 18055354901126826853 21033648 29 17487029207765996419 21049683 271 18334866013416954676 21133410 127 17896873447052618125 21703447 108 18334285492356406851 21792965 20 18050251853361846747 21796203 349 18195277492447051402 23522609 53 17975730257650057756 23559900 14 18334008381108796773 244849 19 18116689916200092245 249057 3 18192429672132839829 249999 5 18339922744106375848 283562 15 17831863452513393178 3178227 256 18339089314635536496 32027 91 18408319995453727315 335352 9 18189616039236299239 350125 39 18408045108481517285 3552219 110 17846224303038698314 4073 2 17749682834874849483 5104073 3 18408892849917855049 5109719 28 18268713977814909784 5171179 24 18409442579376201017 57527293 21 18129391552661869871 5776283 40 18192725664331580836 6086070 43 18267012878486358333 6673363 416 18197225755450588710 6679774 75 18045486763947625416 6695519 79 17764052523967901283 6697151 62 18194094387954468359 6703917 75 17905060492458890516 9896288 288 17477196138536622050 9962374 69 18340759429754003551 9981440 41 17905601464868485576 > 726.88 16.2 7.39 1.3 19.25 7.32 -0.71 -15.47 -2.25 -16.41 -2.94 0.62 0.8 2.46 > 1632.429 > 380.2 > 2 5 10 $$$$