70680672 -OEChem-04182403323D 49 51 0 0 0 0 0 0 0999 V2000 3.3308 -1.9502 0.5062 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 2.2603 1.5764 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -2.2290 1.8478 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2388 -2.9995 -0.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3664 -1.1147 -1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -0.6530 -0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 0.1753 0.2533 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4597 0.7953 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 1.8551 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 0.5729 -2.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 1.5016 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 -0.3381 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 0.5761 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3383 2.7296 -1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -1.1784 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 -0.5037 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 -1.2437 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 0.1059 1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 -0.6341 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 0.0409 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 0.6687 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 1.7931 1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 0.9351 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9909 -0.1887 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4746 0.0229 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0526 -0.9998 -2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2621 2.4251 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 0.0331 -2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 0.8241 -3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4101 2.4155 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3695 1.0120 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9675 -1.2556 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 0.1565 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 1.1099 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 0.3127 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 2.2120 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4067 3.6558 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 3.0017 -2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -0.4424 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -1.7604 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 0.6072 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 -0.6937 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 2.3695 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1052 1.5036 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0040 -0.0307 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6130 1.0305 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5457 -0.9581 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1181 -0.8106 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9418 -2.0158 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 5 24 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 21 1 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 43 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 70680672 > 0.8 > 1 67 45 50 94 60 69 53 71 85 84 74 83 46 79 56 27 88 66 21 89 4 47 16 95 77 55 78 38 33 75 49 73 25 70 22 43 42 90 72 92 26 64 93 2 76 86 52 51 62 18 44 32 35 65 87 23 36 30 81 3 31 91 37 82 63 28 20 48 54 80 17 6 39 40 8 11 13 57 15 14 24 68 12 59 9 5 58 7 29 10 61 41 34 19 > 27 1 1.45 12 0.36 13 0.36 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.05 21 0.17 22 -0.11 23 0.44 24 0.57 25 0.06 3 -0.65 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 5 -0.57 6 -0.85 7 -0.57 8 -0.49 > 7.2 > 8 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 2 7 21 22 23 rings 6 15 16 17 18 19 20 rings 6 6 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0436806000000001 > 38.4913 > 40.614 > 10533779 1 17898011485101489532 10595046 47 18273214158046698449 10692045 39 9007066781324173981 10811444 77 17313671575931310461 11408170 132 18270667698693952797 11505856 67 16160787580106931718 11761917 142 14057817398158951263 11961588 58 18411705421693177122 11963148 33 17560504145882137455 12633257 1 15214157452115137364 13673619 4 13686307863444978056 13782708 43 15051723193287049821 13878862 14 17313098649195542974 14223995 32 12541787697301292319 14251732 14 17203614787033015637 14251758 9 9223237316890006643 14251764 30 14836406934583035429 14347424 109 8862940563429267902 14528608 73 18342745100228915112 14767858 380 18343300388102929773 15082195 135 18411699923966363192 15350500 55 16660931092623959892 15352257 5 15123503740174648205 16079462 125 15936412238869153653 16120349 189 17824272716446102260 18335252 114 18186805790648010580 20157964 124 17822009800396814882 20511986 3 16443060629959222395 20554085 129 14562519696628024525 20567600 254 17530973509816587580 21033648 29 15502382239606801816 21150785 3 18412823612328908805 21196832 93 18266175222831425303 21344244 181 15123515834491155324 21365058 113 15339125666530471288 21403212 168 17749384893794762072 21781051 124 16415483761305753342 2303208 19 15123506991411967593 23081809 10 18340486669428577025 23522609 53 17915766226808875441 23559900 14 17846199061378710577 23569943 247 11959464331676396661 249057 25 18338235955825107328 2838139 119 18261686891406291716 312425 54 10737291289636889772 34797466 226 18337119985803297431 4072396 5 13262396652528997434 44249763 50 16081088216873064771 474 4 18114757001023825456 504579 68 18411704253129938919 5283384 27 17458345294681650692 5470011 282 18260541230903358583 57634706 306 17168420575274257381 58260988 647 13038920940264449022 6058803 2 17983301421951736699 6327066 14 17970638596265768300 6700243 42 17059516031439510581 7237137 82 18201717315572393465 7970288 3 10375326453237156652 > 510.22 19.14 2.43 2.12 23.87 0.03 0.31 2.85 14.51 -2.42 -0.16 -0.84 0.27 -4.46 > 1047.688 > 295.2 > 2 5 10 $$$$