177336 -OEChem-04232404223D 58 61 0 0 0 0 0 0 0999 V2000 -1.9795 2.0566 -0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -2.0705 -1.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 0.3933 0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 0.1088 -1.3432 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 1.0455 0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -0.3944 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 -0.8125 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 0.8978 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -0.8852 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 0.7690 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 -0.2266 -1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 0.3242 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1423 -0.0328 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 -0.3609 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 -0.8530 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 0.9749 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 2.3014 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3236 -0.0892 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 -1.1213 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 -0.2141 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9497 3.4491 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 3.2986 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 -2.5026 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 -0.6358 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6100 -0.4785 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9709 -2.9317 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9199 -2.0104 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -1.1840 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -1.7904 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -0.0984 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 1.7363 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 1.1481 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3911 -1.7073 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 -1.1426 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 1.7366 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 0.0343 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 0.5800 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9197 -1.1484 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -0.4117 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9752 1.2993 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0949 -1.0239 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 0.6969 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 1.0965 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 2.4431 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 2.2168 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4584 0.8879 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1202 -0.8151 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 4.4120 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 3.4091 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 3.3626 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 4.1034 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -3.2414 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4312 0.0759 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4419 -0.5057 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5225 -1.4692 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8578 0.2425 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 -3.9959 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 -2.3638 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 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 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 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 M END > 177336 > 1 > 1 61 85 4 27 76 87 22 29 20 40 24 58 77 84 42 52 53 17 74 71 21 47 26 59 91 49 14 69 36 12 32 35 45 80 41 23 44 19 63 66 15 72 18 7 50 65 39 64 33 10 5 81 68 31 82 37 25 48 90 46 62 88 57 38 83 16 13 34 28 54 11 43 6 30 86 75 79 89 73 3 8 67 70 55 78 51 2 56 9 60 > 24 1 -0.34 10 0.27 11 0.3 12 0.27 14 -0.09 15 0.72 16 -0.09 17 0.26 2 -0.57 20 -0.15 22 0.28 23 -0.15 24 -0.15 26 -0.15 27 -0.15 3 -0.81 4 -0.73 43 0.37 5 0.05 52 0.15 53 0.15 57 0.15 58 0.15 9 0.27 > 9 > 10 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 cation 1 4 donor 1 5 cation 5 5 14 16 19 20 rings 6 1 5 16 17 21 22 rings 6 19 20 23 24 26 27 rings 6 3 6 7 8 9 10 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0002B4B800000001 > 37.2821 > 50.945 > 10 15 18201155546750198720 10290309 65 17988369169707766758 10299344 5 17967532381490907874 10319926 262 18339929212406329566 11315181 36 18040433304271759436 12107698 1 18335140937935568200 12236239 1 17458632245735940535 12403259 415 17917723361246746028 12596602 18 17822291326960846208 12838862 33 18336832984406982961 12892183 10 18410575054820289694 13073987 5 18337106779264613586 13540713 4 18057900038685109487 13668630 136 15213017188898796898 14178342 30 18261966158779972543 14844126 61 18335706070317899675 14849402 71 18115873074399682988 15188451 53 18041277763814999703 17780758 139 18260544524240836783 19611394 137 18341050804703684696 21033648 29 17988369178022913732 21315759 40 17385442129400180706 21792934 111 18339371842464342673 21792961 116 17846221021630552604 22122407 14 15697735756960675579 23389318 12 15647057084609869182 23522609 53 17532396217944865948 23559900 14 18125463928774157167 2838139 119 14692566637721006250 312425 54 18260548871101532282 3663271 9 18260261937627148250 392239 28 18337684117257873195 397638 26 17632284693418178146 397830 11 18343303652684425766 4938544 92 17896027767975463660 5104073 3 18270686355255926442 5385378 56 16630537219877900606 57724786 102 16056590036827702128 59521099 67 14875224775927816485 9896288 288 18408886209344579347 9953998 17 18342740715140912369 > 528.97 21.26 2.97 1.36 50.78 1.67 -0.29 -4.79 11.81 -7.73 0.3 0.89 -0.34 1.21 > 1121.464 > 295.6 > 2 5 10 $$$$