5319706 -OEChem-10181923333D 53 52 0 0 0 0 0 0 0999 V2000 6.0677 -0.2552 0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 1.1371 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -2.0164 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 -3.2805 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 -2.3043 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -2.9856 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 -1.0042 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 -2.1915 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -1.2554 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 -1.9677 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 0.0236 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7776 -0.8737 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 0.2636 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 1.5517 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4003 2.3360 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 2.1105 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 0.8816 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 3.2574 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 3.1391 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 1.8393 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 1.5946 -2.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -1.4311 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 -1.3892 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -3.8940 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 -3.8807 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -2.9170 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -2.8835 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -2.4334 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -3.9381 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 -0.4094 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -0.4039 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 -1.2468 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -2.7596 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 -1.8566 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 -1.8013 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8419 -2.7565 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 -0.8100 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 0.3866 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 0.0628 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 1.8842 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7943 3.2351 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 2.0590 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 1.1407 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9499 0.5231 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 1.5284 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 1.4338 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 4.2417 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 4.0289 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 1.8877 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 0.9923 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 1.5619 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 0.6412 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 2.3843 -3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 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 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 2 0 0 0 0 10 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > 5319706 > 1.4 > 3 138 107 27 108 1 56 147 80 21 13 157 142 105 146 88 42 64 130 117 122 162 5 20 38 110 52 62 45 46 73 89 139 58 154 163 68 129 32 40 160 72 33 149 97 144 127 70 100 26 16 101 132 135 128 85 121 113 44 84 71 112 137 22 54 119 111 148 155 51 59 8 24 156 25 63 12 87 19 143 93 114 47 9 145 104 158 29 78 50 83 69 90 10 164 23 53 6 34 49 15 109 99 115 124 66 118 94 140 81 28 2 17 18 55 39 43 4 141 136 103 131 14 133 30 120 82 92 65 125 123 36 76 75 106 41 98 67 37 91 102 61 96 126 57 95 79 134 150 48 7 153 31 60 11 35 116 74 159 77 151 161 86 152 > 21 1 -0.43 10 -0.29 11 0.66 12 -0.29 13 0.28 14 -0.29 15 -0.29 16 0.28 17 0.28 18 -0.29 19 -0.29 2 -0.57 20 0.14 36 0.15 37 0.15 40 0.15 41 0.15 47 0.15 48 0.15 8 0.14 9 0.06 > 14 > 2 1 2 acceptor 1 21 hydrophobe > 21 > 0 > 0 > 3 > 0 > 0 > 1 > 1 > 00512C1A00000003 > 11.1823 > 10.148 > 11135609 187 18194675961757347569 11513181 2 17987801796011909935 11578080 2 14260251761203638649 13773456 30 17468739806774692532 18336668 15 18188208814096287389 19930381 70 15670980949390112665 20765182 5 18411419518188543820 21304303 282 14274842262754827037 21673915 165 18340207392947821600 21795232 40 18261098665591375013 392239 28 18342463650800416865 469060 322 17095240315487457286 > 420.43 12.3 4.6 1.17 21.1 0.03 -0.57 0.54 3.79 -3.67 -0.08 -0.52 0.68 -0.08 > 786.271 > 260.8 > 2 5 10 $$$$