5320547 -OEChem-12282222403D 61 60 0 1 0 0 0 0 0999 V2000 0.8175 2.8689 0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -2.4751 0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0059 -2.8832 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -2.2697 -0.2143 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1666 -2.3312 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5399 -2.7291 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 -0.9520 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.7358 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0735 -0.5308 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 0.9815 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 -3.0098 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 -0.2337 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 -2.8100 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 1.5075 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 1.2996 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1935 1.2189 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8156 2.9961 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 2.0885 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4282 1.8292 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 2.9212 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 3.2488 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -2.9596 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 -3.9789 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 -2.5561 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -2.7194 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 -1.2399 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 -2.6822 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -2.3428 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 -3.8237 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 -0.6163 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -0.4291 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 -0.3876 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -0.2818 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -1.0633 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 -0.8058 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9431 1.2517 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 1.5053 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 -2.4495 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -4.0647 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 -2.9464 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -0.5660 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -0.6541 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 -3.8852 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 -2.6734 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 -2.3110 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3428 0.9735 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 1.5985 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.5919 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5290 1.6514 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1925 1.6438 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 0.1438 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1915 3.5999 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5048 3.1990 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8528 3.3302 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 0.7949 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.0225 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 2.4799 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 3.4342 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 4.3295 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 2.7504 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 3.1251 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 61 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 M END > 5320547 > 1.4 > 1 18 60 98 111 65 38 34 95 55 19 71 75 46 17 121 41 50 47 116 11 53 103 12 48 6 25 73 90 118 56 117 79 26 106 69 27 64 37 15 72 123 13 57 82 16 80 61 84 109 76 85 21 115 96 30 88 2 7 5 114 119 122 40 70 4 68 45 42 104 87 112 102 31 86 51 83 9 91 113 58 100 62 97 94 23 107 59 67 108 63 99 49 81 66 3 33 78 39 52 44 20 24 36 92 8 54 93 14 43 120 28 32 105 10 35 101 22 110 29 74 89 77 > 8 1 -0.68 15 0.14 18 -0.28 19 0.14 20 -0.29 21 0.42 58 0.15 61 0.4 > 13 > 6 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 13 hydrophobe 1 19 hydrophobe 3 14 16 17 hydrophobe > 21 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 00512F6300000001 > 21.409 > 30.448 > 10439779 11 18267291200914629120 12769317 202 18410290302619670123 12925494 130 18408325488890329409 13878862 14 18042950017911024679 14117953 113 18053947251328040895 14251764 38 18122907800383572620 14251764 75 18339655494246225833 14466204 15 18194679496287760800 15322687 12 18410292489079900881 17093844 170 18411701011015530480 17834072 32 18410859858575911359 20398071 114 18338235002247324057 20621476 13 18410860975219753810 21585483 110 18190458247842721061 22122407 14 18121792638623120105 2838139 119 18264486188123433287 3680242 22 18334856104547269840 508706 21 18193278721967152766 5104073 3 18040435490516141427 5312510 48 18337955576497833025 6433294 58 18337955580275868228 > 426.3 14.46 5.4 1.06 14.35 0.14 0.26 11.74 1.59 -1.36 -0.82 -0.07 0 -0.07 > 784.187 > 270.8 > 2 5 10 $$$$