60410630 -OEChem-04232408033D 51 53 0 1 0 0 0 0 0999 V2000 -5.2466 1.0331 -0.4137 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 0.3086 -1.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 3.8171 1.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 -0.0443 0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 -2.4964 -1.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 -1.2051 0.7928 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 2.7277 -0.6759 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -1.4096 -0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2195 -2.4102 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 -1.6824 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -3.8456 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -2.3795 2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 -2.5476 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -1.7338 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 0.7059 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 2.1098 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 -3.2158 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 3.1122 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 -1.5649 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -3.0364 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5567 -2.2262 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 3.1181 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 2.6157 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 2.4506 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 2.3094 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 1.9790 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 1.8377 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 1.6725 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -1.4945 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 -2.1328 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 0.3703 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -3.8974 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 -4.5130 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 -4.2414 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 -1.3736 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -3.0408 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 -2.7161 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5832 -2.9766 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 2.0767 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 2.4353 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 3.1820 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 4.1040 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 -3.8441 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 -0.9447 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3515 -3.5380 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 -2.1095 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 2.0912 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 2.6784 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 2.4519 -2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6308 1.8539 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 1.6086 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 15 2 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 M END > 60410630 > 1 > 1 134 73 91 34 107 51 79 2 9 72 26 69 86 97 88 49 3 130 120 108 106 11 35 89 121 135 111 25 57 82 136 118 66 132 8 110 36 62 42 77 116 37 58 114 102 131 15 133 64 127 29 109 129 84 22 43 33 45 6 122 40 47 5 105 81 31 20 103 119 59 50 30 76 16 7 115 12 125 61 99 78 95 117 65 74 98 4 104 41 24 123 52 83 46 17 96 87 138 53 113 85 10 112 13 14 90 28 71 94 68 48 137 39 92 38 44 100 70 32 75 19 126 21 101 55 18 128 63 23 60 27 80 56 124 67 54 93 > 36 1 -0.11 10 0.01 13 -0.15 14 0.23 15 0.57 16 0.06 17 -0.15 18 0.3 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 3 -0.57 31 0.37 38 0.27 4 -0.73 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 6 -0.57 7 -0.73 8 0.48 > 9 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 7 donor 3 5 6 10 cation 3 9 11 12 hydrophobe 5 5 6 10 13 14 rings 6 13 14 17 19 20 21 rings 6 23 24 25 26 27 28 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0399CB0600000001 > 46.9908 > 55.928 > 10871710 139 18120668077875388612 1100329 8 18264764368263927363 11513181 2 17841439128605793030 11578080 2 17702081733559731002 12156800 1 15683847979375511248 13122387 1 18266461996884551880 13140716 1 18337950078517623314 13583140 156 17677907733599341651 14117953 113 17762615088808748221 17093844 170 17546722016076463296 17492 54 18334576798550480077 19591789 44 18194967576164744453 19930381 70 17546161265277841631 20764821 26 18338796818171305532 20775438 99 17764540600268186831 20905425 154 18124883618773680925 22113638 7 18193550073690051149 238 59 17901072284616529365 25265897 201 16260436365416970582 3014063 31 17980197809722030741 3027735 51 18122058977644234881 3052486 1 18336260245605727168 338550 245 18118409672792860037 469060 322 17458909356756879333 6287921 2 17624987027862992073 > 550.51 7.97 5.96 1.32 0.66 0.08 -0.23 -0.48 0.54 -0.85 0.02 -0.01 -0.05 -0.97 > 1157.67 > 316.4 > 2 5 10 $$$$