24900271 -OEChem-04232419173D 46 47 0 1 0 0 0 0 0999 V2000 0.4213 -2.3068 -1.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3761 0.3853 0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 0.3572 -1.0770 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9508 -2.9291 0.8131 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -0.3053 -0.3162 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4903 -1.4792 -1.1517 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9542 0.7069 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -2.3665 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 0.3642 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 1.0298 -2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 1.4018 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 0.9425 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 1.4402 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 -0.7049 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7037 2.3324 1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 1.8731 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 2.5680 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 -3.6981 1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 1.4472 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2532 -0.6978 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0867 0.3784 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8093 -0.7394 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.7382 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 -1.1271 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 -3.1879 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 -1.7888 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 0.7045 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 2.1119 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 0.8382 -3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 1.2295 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 0.4366 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 -3.5272 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -3.0065 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 2.2943 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -1.5816 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 2.8741 2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 2.0590 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 3.2932 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8029 -3.0678 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -4.5369 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -4.1062 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 2.2893 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -1.5633 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 -0.5657 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 -0.8267 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7772 -1.6622 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 33 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 14 20 2 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 24900271 > 0.8 > 1 138 63 104 45 83 103 69 64 135 41 19 59 74 110 22 18 118 123 34 121 61 77 106 139 27 98 86 134 128 81 127 115 113 99 111 140 93 132 9 94 131 119 101 129 72 76 73 75 66 47 79 50 108 26 31 65 14 60 136 17 122 52 54 46 91 4 89 35 70 87 141 130 7 105 114 126 40 137 53 71 37 133 58 33 107 92 55 10 88 97 15 109 24 100 6 36 32 112 21 28 82 39 25 29 43 16 90 116 12 56 95 102 8 30 125 117 2 51 96 67 85 68 78 48 120 23 44 20 62 42 80 57 11 84 38 5 13 124 3 49 > 33 1 -0.68 10 0.37 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.27 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.28 3 -0.84 30 0.15 31 0.15 32 0.36 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.9 42 0.15 43 0.15 5 0.51 6 0.28 7 -0.14 8 0.27 9 0.1 > 7 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 7 11 12 15 16 17 rings 6 9 13 14 19 20 21 rings > 22 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 017BF2AF00000001 > 84.4943 > 40.597 > 10165383 225 18269282412167501604 10366900 7 18341047518858452393 11405975 8 18192994825320146193 11578080 2 17897159126616902204 12592029 89 18408882932685095282 12633257 1 18130505224216415711 12644460 14 18060707173474920171 12730499 353 18271817855810295827 12892183 10 18408609154284822217 13533116 47 18410013204979629363 13583140 156 18342449349071192997 13878862 14 18198608953246073997 14178342 30 18116998986394530235 14252887 29 17894640248825471705 15238133 3 16415205516545323507 1813 80 16341198415276581038 18785283 64 18334570244667496824 19784866 170 18335704991632306989 19784866 9 18341607110379446632 20600515 1 17398388633682373798 21065201 7 17313387756455700021 21120745 212 17335074360804758494 21524375 3 18128527361653372836 22182313 1 17749659702322859663 22224240 67 18265615566167737112 23419403 2 17899674800873398838 23557571 272 17313099709836395389 23558518 356 17623274388321371980 23559900 14 17968660402488953413 25 1 17774722086394202068 2637199 183 17131562733471523900 283562 15 17407654664730423510 298252 57 16199876197246857612 31174 14 18338231557625634470 427121 178 18340775947880855182 458136 41 18409727391764059668 474 4 17703793686218241817 495365 180 18198886051186288853 5104073 3 18337965485219123977 5895379 119 16484462568225133985 59755656 520 18058446672263384332 633830 44 17702944871699749004 6442390 28 18265615579469136474 7288768 16 17554871540648361784 7808743 9 17908982454814205632 81228 2 17260161811456730014 8272917 22 17846509105702199349 9841814 1 18269558226060713898 9999458 23 18340209691093084844 > 431.05 9.28 3.36 1.72 12.52 3.06 -0.18 -2.2 4.58 -5.2 1.23 -0.43 -0.07 0.91 > 897.848 > 246.2 > 2 5 10 $$$$