49786793 -OEChem-04262423583D 59 62 0 1 0 0 0 0 0999 V2000 1.4399 -2.4440 1.0609 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0919 1.4573 2.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 0.7528 -1.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -2.1834 -3.3023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 -1.0523 -1.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 0.5694 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 -0.7068 0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 -1.7328 -1.9616 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5525 -0.3071 -2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2309 0.1661 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 -1.8352 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 1.6568 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 0.8897 1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 0.8739 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 -0.1073 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 1.4710 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 -2.6542 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3911 -0.4095 1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 -1.2903 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 1.3082 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 0.3270 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3745 2.5615 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4819 1.0348 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 2.1897 -1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 0.2551 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1483 3.2803 -1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7644 -0.4297 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 -1.6045 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 3.0945 -2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4198 -1.6451 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 -2.8198 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7018 -2.8401 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2898 2.1741 3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7477 -2.4115 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2889 -0.3017 -2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 0.4183 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 1.5159 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7791 0.7640 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -3.1662 -3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 -2.1361 -3.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 1.1004 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1576 -0.6603 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -3.3441 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 1.8535 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2606 0.1101 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3001 2.7218 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 0.0694 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 2.1086 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -1.0434 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8932 3.9854 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3402 0.4910 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6062 -1.6129 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7903 3.6551 -3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4894 -1.6611 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7701 -3.7505 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2122 -3.7864 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 3.1163 3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 1.5522 3.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9347 2.4321 4.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 23 1 0 0 0 0 2 33 1 0 0 0 0 3 25 2 0 0 0 0 4 8 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 11 1 0 0 0 0 5 19 2 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 6 47 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 22 2 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 15 21 2 0 0 0 0 15 42 1 0 0 0 0 16 24 2 0 0 0 0 17 43 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 24 29 1 0 0 0 0 24 48 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 31 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 49786793 > 1.4 > 1 29 160 147 91 65 134 131 21 109 44 17 156 19 140 9 6 105 27 155 115 16 22 135 33 125 97 60 43 24 137 86 124 161 72 39 159 162 103 26 128 123 55 127 41 67 150 110 69 148 95 108 51 174 12 15 142 99 62 146 23 106 64 79 141 47 170 48 113 119 37 120 34 138 56 158 38 121 129 94 163 157 77 78 74 130 73 172 173 50 107 149 117 169 10 168 54 81 85 84 145 164 88 76 96 118 92 35 5 133 171 59 153 154 49 18 40 3 70 167 152 53 111 45 42 4 122 151 136 102 165 66 63 132 20 57 75 82 80 61 144 28 139 89 71 93 104 7 112 166 90 101 114 87 46 116 83 143 30 52 13 126 98 68 8 100 58 31 2 25 14 32 36 11 > 51 1 -0.08 10 -0.14 11 0.05 12 -0.14 13 0.29 14 -0.15 15 -0.15 16 0.12 17 -0.11 18 -0.14 19 0.44 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.69 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 39 0.36 4 -0.99 40 0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 -0.49 8 0.45 9 0.14 > 10 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 5 1 5 11 17 19 rings 6 10 14 15 20 21 23 rings 6 12 16 22 24 26 29 rings 6 18 27 28 30 31 32 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 02F7AFA900000001 > 91.4107 > 50.796 > 10669705 162 11386353834183030168 11135609 201 17703219719689452578 12373685 5 17386271109469400639 14068700 675 17677057962041087183 14294032 229 18187368735763113094 14461889 52 18408889533538587178 14659021 117 18040439910917833235 14904525 67 17559958714646538329 15274700 242 16370728102771054657 15328829 1 14692301654706815674 19303781 99 17830176063280627243 19377110 9 17603869991949551275 394071 54 17275386499969931804 397830 11 18413673504140660767 4280585 95 18041285469692859559 437795 51 17632300107290639842 44249763 50 18335978693108368333 44317340 157 17632581539639333246 5104073 3 18335699377978085115 5109719 28 18340215197098857176 6371009 1 17458355168663530623 6695519 79 18341629091721907515 > 651.31 23.24 3.67 2.63 4.73 0.35 0.45 1.77 11.29 -6.55 -0.58 5.54 0.8 6.68 > 1391.078 > 362.9 > 2 5 10 $$$$