3580166 -OEChem-05191322563D 68 71 0 0 0 0 0 0 0999 V2000 5.3084 -2.3927 -1.5638 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7343 0.5540 1.3736 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 -0.8958 2.9772 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 3.4986 2.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 5.6060 0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 -5.4962 -0.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 1.5490 -2.9013 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 -1.4729 0.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 2.5066 0.9328 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 -2.1198 -0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 -3.8199 0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 -0.0497 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 0.9352 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 0.1563 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 2.3761 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 1.6160 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 -1.4926 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 3.3975 1.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 4.2778 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 3.5872 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 -3.4088 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -3.7412 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 4.3773 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -4.3145 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.6288 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 -4.6160 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 4.1864 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 2.3719 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 -3.7809 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 3.4873 -2.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 1.6726 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1407 2.2303 -2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -3.5673 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 -3.2189 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -2.7916 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9947 -2.4431 1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 -2.2295 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4677 0.2703 -2.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9267 -0.4340 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4647 0.2027 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 0.6882 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 0.8411 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 -0.1373 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -0.4880 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 2.6762 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 3.0236 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 1.7490 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8504 1.9006 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 4.6236 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 5.1986 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 3.4252 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 2.6038 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 -4.6772 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -2.8703 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 -5.4090 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -5.1169 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 5.1625 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 1.9211 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 3.9264 -3.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 0.7033 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 -4.0001 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -3.3815 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 -2.6365 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 -2.0448 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 -0.4302 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9514 0.3488 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 -0.1275 -3.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9451 0.0065 2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 39 1 0 0 0 0 3 39 1 0 0 0 0 4 18 2 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 32 1 0 0 0 0 7 38 1 0 0 0 0 8 37 1 0 0 0 0 8 39 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 17 2 0 0 0 0 10 21 1 0 0 0 0 11 24 1 0 0 0 0 11 26 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 58 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > 3580166 > 1.2 > 12 101 42 64 145 159 69 66 121 143 85 142 16 72 103 155 94 14 109 119 117 45 116 81 78 106 93 82 20 87 156 31 128 104 129 57 38 80 115 108 88 51 147 144 60 21 160 83 86 59 141 46 68 97 130 90 149 127 49 56 47 65 35 36 112 74 122 98 58 7 62 70 150 151 77 154 67 152 140 118 53 148 157 22 79 43 139 41 137 75 37 120 32 52 84 5 54 17 99 153 133 11 61 107 63 124 131 89 25 146 126 76 39 34 96 123 136 91 50 44 102 40 92 135 138 55 111 161 105 28 100 30 24 132 113 114 33 158 73 6 125 3 71 9 48 18 29 2 134 110 13 4 23 95 27 19 15 26 8 10 1 > 47 1 -0.08 10 -0.57 11 -0.73 12 0.18 15 0.3 16 0.3 17 0.2 18 0.57 19 0.06 2 -0.34 20 0.06 21 0.14 22 -0.11 23 0.42 24 0.72 25 0.09 26 0.44 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.28 39 0.96 4 -0.57 5 -0.57 53 0.15 54 0.37 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.36 8 -0.36 9 -0.66 > 14.2 > 11 1 10 acceptor 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 10 17 21 22 rings 6 25 27 28 30 31 32 rings 6 29 33 34 35 36 37 rings 6 9 12 13 14 15 16 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0036A1060000000C > 93.4905 > 55.826 > 10049733 135 16592851595947407691 10462385 53 18265876129613504109 10842077 115 18044912637339293204 11146346 40 17473231325445387933 11285246 1 18053370003539546556 11828042 140 17825360098890633743 13165054 235 17197150552395108155 13561361 72 18333736814157472666 13947930 73 18261658308435522456 14040222 75 17972845195167974849 14747282 140 17547589522329031987 14940108 7 16764781262599119431 15320291 9 17184748537616033114 15351339 4 17616803345579518414 20764821 26 18338506547201552702 21133410 62 16818286260028641557 3525247 154 18340487760482171164 437795 96 18048863380080723534 44344687 77 18197487443048626285 50080093 196 16244042733204814056 66674814 147 17685771325245184926 9982175 69 18049415313727965319 > 747.61 11.87 9.79 2.57 0.55 0.37 -0.13 -3.21 -0.63 -2.29 0.11 2.4 1.3 7.28 > 1576.058 > 422.9 > 2 5 10 $$$$