131751130 -OEChem-09042103243D 51 51 0 1 0 0 0 0 0999 V2000 4.7189 -0.9976 -1.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8847 -1.0080 -1.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5554 -0.4384 0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 0.0784 -0.8238 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4887 -1.1834 -0.9600 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9080 1.3291 -1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 -2.2402 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 2.3324 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -1.9009 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 2.2646 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 3.3171 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 2.7973 1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 2.1787 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 1.7049 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 1.0555 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -2.1483 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 0.5527 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 -2.7966 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7896 -0.0741 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 -4.3097 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1532 -0.5135 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 0.2563 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -1.1580 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 1.8432 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 1.0613 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5774 -2.4564 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -3.1776 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 3.1951 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -1.4250 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 3.7041 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 4.1688 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 1.4195 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 3.6279 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 2.0501 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 1.3237 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 2.9164 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 2.5552 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 0.9832 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7456 1.7822 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 0.2161 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 -1.8784 2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 -0.1817 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 1.3884 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 -2.4116 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 -2.5277 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 -0.9495 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9252 0.6556 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 -4.7390 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 -4.7578 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 -4.6045 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7756 -1.2982 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 21 1 0 0 0 0 2 51 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 28 1 0 0 0 0 9 16 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > 131751130 > 1.4 > 1 8 30 60 104 134 67 18 34 140 25 75 47 114 23 74 7 101 85 14 72 49 6 45 131 83 110 55 24 19 121 39 132 69 15 91 95 17 88 4 63 12 32 33 68 78 76 38 119 139 82 113 10 92 96 36 117 118 27 54 106 64 62 89 90 80 73 115 107 40 129 11 3 70 87 126 41 127 66 111 122 102 98 9 99 13 22 125 44 97 100 128 43 5 35 21 109 141 50 112 116 135 93 120 31 103 71 56 123 77 51 57 2 105 138 136 46 84 58 133 124 16 20 59 26 42 28 130 52 79 29 86 137 53 37 94 65 81 108 48 61 > 22 1 -0.3 10 -0.29 11 0.14 16 -0.29 18 0.14 19 0.06 2 -0.65 21 0.66 22 0.1 23 0.1 28 0.15 29 0.15 3 -0.57 32 0.15 4 -0.05 41 0.15 5 -0.05 51 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > 13.6 > 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 3 2 3 21 anion > 21 > 0 > 2 > 2 > 0 > 0 > 1 > 1 > 07DA5CDA00000001 > 8.7956 > 25.429 > 11014199 57 17617376182411356154 11186622 123 18197205052758519367 13533116 47 18059576948879570913 14251740 57 17846775208759011209 14931854 50 18337123293271059276 15003188 105 18337105679573338842 15110567 62 18409731768193231627 15324115 91 17240194413454496995 19026451 147 18337666421845128458 20775438 99 18128802226375507918 21304303 94 18338801225113647944 238 59 18188220831552139464 404807 78 17387147561876383443 437795 51 18262248815184088323 484989 97 18190196730945941066 > 414.56 13.28 4.73 1.57 28.64 1.93 -0.1 3.56 -7.06 -4.42 2.2 -0.83 -0.04 -1.06 > 787.658 > 254.5 > 2 5 10 $$$$