70025709 -OEChem-04252407223D 70 74 0 1 0 0 0 0 0999 V2000 8.0178 -0.7710 -0.8015 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4509 1.4118 -1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 1.4277 1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -1.1359 2.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 1.4292 0.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8134 0.8743 -0.8195 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 -2.8802 -0.4871 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 -1.4337 -1.2735 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 -0.1937 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 -0.0405 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1498 0.1008 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -1.6224 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1668 0.7455 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 1.2796 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 1.4057 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1160 -1.8165 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6289 0.5018 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 2.6623 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 2.4841 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 0.3601 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 0.5572 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 -0.9193 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0156 -0.5332 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 -1.9986 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -1.8302 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 -0.4045 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 1.0865 -1.5149 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2119 0.6785 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1126 2.5419 -1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2606 -2.6250 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 -2.4776 2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 0.8298 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3628 0.1510 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2193 0.4537 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4421 -0.2252 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3703 -0.0739 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 -0.8680 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -0.1221 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1590 0.1471 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 -0.7259 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6434 -1.8148 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0393 -2.3664 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 0.6449 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 1.7913 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 1.2617 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 2.1213 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 2.2687 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 1.4731 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1726 -1.8912 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 -2.7567 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 3.5209 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.8963 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 2.3326 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 3.3967 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 1.5678 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 -3.0156 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0509 0.4791 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 1.5722 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1061 3.2317 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 2.7946 -2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0285 2.7301 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 -3.4750 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 -3.1384 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 -2.8503 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 -2.4650 2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2699 1.2555 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4317 0.0295 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1657 0.5757 2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3386 -0.6354 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2111 -0.3658 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 22 1 0 0 0 0 4 31 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 58 1 0 0 0 0 7 25 1 0 0 0 0 7 30 2 0 0 0 0 8 26 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 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 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 36 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 70025709 > 1.4 > 3 7 24 35 70 11 25 106 71 136 5 148 33 30 84 126 137 151 29 83 37 129 111 75 100 78 58 145 31 64 19 103 79 104 20 77 40 140 12 153 85 60 116 98 32 124 61 47 113 105 91 59 149 67 147 90 121 108 14 117 96 54 131 123 92 139 130 65 53 8 152 89 144 133 142 82 76 122 74 125 69 81 109 107 48 72 57 128 143 101 150 16 28 66 118 68 146 132 127 95 119 99 93 49 135 134 120 9 94 86 50 88 46 17 138 45 36 51 114 39 141 115 43 110 22 87 18 2 80 34 4 56 62 63 21 26 6 15 38 41 1 10 102 97 55 13 44 42 23 27 52 112 73 > 39 1 -0.43 13 0.06 14 0.27 15 0.27 16 0.28 17 0.66 18 0.27 19 0.28 2 -0.57 20 0.08 21 -0.15 22 0.08 24 -0.15 25 0.31 26 0.41 27 0.51 28 -0.14 3 -0.36 30 0.47 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.36 5 -0.81 55 0.15 56 0.15 58 0.4 6 -0.87 62 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 70 0.15 8 -0.62 > 9.8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 3 6 8 26 cation 3 7 8 30 cation 6 1 9 12 13 16 17 rings 6 20 21 22 23 24 25 rings 6 28 32 33 34 35 36 rings 6 5 9 10 11 14 15 rings 6 7 8 23 25 26 30 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 042C81ED00000003 > 125.365 > 61.076 > 10483366 6 18273216387087414562 10670039 82 18188204313150760389 10674148 151 17275387590637735889 13811026 1 18131346462412377840 14117953 113 17346607374164135428 1454969 45 10953462929246641899 14955137 171 17967534618921508141 15183329 4 18201718448841931085 15274700 21 17750522939179061379 15475509 8 17846779602837408337 15728490 51 12973893632586851161 16090146 7 17632307782571868603 16628084 112 18195528095203742394 18608769 82 18040442122177306323 19611394 137 16878805897531618945 19841028 212 15051465855757323540 20105231 36 18410013252272086587 20465049 17 18408039615476762961 20737093 133 10445059769751688242 21458453 9 11242550945732145325 21781051 124 18040722484709937171 21792961 116 18260834756856408930 22224240 67 11241972585567979416 23559900 14 18059005202822272936 249057 3 18201720673445034639 335352 9 18201441397634017229 3459 83 17846500335526667609 4098825 35 18261116334975767956 4149490 64 11671197779673506839 4325135 7 15068624898808323801 437795 51 18113621162209622179 4394409 98 17918277558320971982 444735 79 8286203850870927444 504579 68 17988343950740635085 563151 40 18187365467478241067 6081469 158 13758081766624843572 6126387 218 14333125256455342626 613672 6 17274837865083856372 6523845 18 17095521816038532655 6698420 124 17988648510665570723 6703917 75 17313395512802672499 9689198 14 16950282901193384565 > 697.46 24.87 2.63 1.84 2.8 0.48 0.32 -3.25 -8.65 -0.66 0.11 0.25 -0.19 0.41 > 1504.068 > 378.6 > 2 5 10 $$$$