49792726 -OEChem-03292402183D 50 52 0 1 0 0 0 0 0999 V2000 -4.7157 -1.5193 0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 -0.4280 0.4442 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.2810 0.3244 -0.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 0.3351 -0.1338 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4765 0.3993 -0.9645 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 0.2427 0.2594 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3923 0.4799 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 -0.6849 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 -0.3709 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 1.5630 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 -0.4245 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 -1.4464 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -0.9749 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6054 -0.1055 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -1.6792 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 0.1666 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6759 0.3597 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 -1.2425 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 0.6034 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 -0.1011 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7554 1.8758 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0134 1.4300 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3346 -0.2517 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2830 1.4489 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 0.1963 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 1.5353 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 -1.7456 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1771 -0.4534 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 0.0891 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -1.3649 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 2.0308 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 1.4034 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9074 2.2937 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -2.3957 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 -1.6736 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 1.2130 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7988 0.2967 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6180 -1.1988 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 -2.5691 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 0.7224 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6487 -0.0261 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4794 -0.0577 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2455 -1.8314 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 1.4961 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8307 2.2980 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9423 2.3296 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5738 2.1624 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 2.1046 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 -1.1420 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0675 2.1647 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 23 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 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 10 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 49792726 > 1 > 5 58 133 132 38 89 42 114 60 67 102 101 63 88 33 70 119 84 126 62 127 96 65 83 64 29 76 57 125 9 36 95 81 49 109 40 113 80 72 53 94 123 130 77 99 52 71 111 85 32 82 50 61 105 18 79 68 74 25 20 56 122 131 66 121 87 39 69 97 7 115 47 43 104 3 120 31 44 106 117 54 100 6 75 86 35 26 4 108 27 37 59 28 112 46 21 124 13 103 8 30 129 24 34 98 90 55 19 41 48 22 93 118 128 15 107 16 2 12 45 23 110 51 17 92 116 73 11 91 14 10 1 78 > 28 1 -0.57 11 0.57 12 0.41 13 -0.14 14 0.3 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.02 22 -0.3 23 0.04 24 0.08 3 -0.73 36 0.37 39 0.15 4 0.33 40 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 0.06 8 0.27 9 0.27 > 8 > 8 1 1 acceptor 1 2 cation 1 21 hydrophobe 1 3 donor 3 4 5 23 cation 5 2 6 7 8 9 rings 5 4 5 22 23 24 rings 6 13 15 16 18 19 20 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7C6D600000005 > 56.6766 > 40.596 > 10 15 15140965062897172204 10162869 55 15068623829583468043 10299344 5 15195290836686827303 106641 1 11241973698776392422 11315181 36 18411423929911111217 11524674 6 11312053271059173173 11638347 137 13479127978213302160 11796584 16 12463573989446369332 12236239 1 16128381480168869450 12596602 18 13623535688507270852 12730499 353 18413393150841868018 13533116 47 18263917748970063211 13668630 136 15123790699397132525 13673619 4 12247680469583883434 13685833 64 10952051160790853782 13885169 127 10952058844914978179 14123256 10 18342175570337870133 14251764 46 17132396120841639654 14617045 38 13326859932955491196 15183329 4 16702306754389904878 15690457 1 8934993764211562825 16994733 274 17822850875981125457 18335252 98 18410859884768091715 2026 5 12966590612147503596 20281389 69 17676482857304110292 21033648 29 18115862066181634168 21150785 3 17775283871888798549 21267235 1 12679462006290372555 21521239 73 17131841950123527942 21781051 124 14548448210981457125 221357 26 17775282759735297672 22224240 67 17022620887928979659 23035841 295 14189580736763373494 23198884 109 18060142041794208906 23522609 53 11670948258563538610 23559900 14 18340199787030037849 23576562 1 17345173675721949621 246663 6 14189575260854079647 26918003 58 12035448345976160362 28498 318 11384118535870981785 300161 21 16877938330784731563 3004659 81 15339115749672380642 33532 11 10447934962149425988 4073 2 18260271858316676755 4325135 7 18201719556779872519 445580 37 17917994937136735785 5104073 3 14635413936671579789 5758199 1 17967813838702128563 59682541 35 17313391141006136353 59682541 52 17131836460933471884 59755656 520 17749383802056177602 > 468.12 22.58 1.53 1.13 3.93 0.15 0.02 10.1 6.21 -0.03 -0.18 0.1 -0.02 0.3 > 991.836 > 266.6 > 2 5 10 $$$$