17552894 -OEChem-05052402553D 46 48 0 1 0 0 0 0 0999 V2000 -3.7345 1.3682 -0.4284 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 2.8931 -1.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 2.5552 0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0027 -1.2127 -0.4478 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.5350 -1.1030 0.2824 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8727 1.7484 2.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -1.1270 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9028 -0.6968 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 -0.9578 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 -0.0642 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -0.8688 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -0.2166 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -1.9528 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 -0.1320 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 -1.8682 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -0.0739 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 0.7993 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5561 -1.8052 -1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2304 0.7698 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1724 0.5742 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 -0.7469 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4769 1.0835 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 -1.5857 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 2.1570 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4862 0.2325 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2064 -1.0852 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1484 1.3157 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8349 -1.2788 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5065 -0.8467 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -1.5125 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 0.4412 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 -2.6818 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 0.5790 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -2.5200 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 0.9383 -2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 0.3321 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6280 -1.5941 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0816 -1.4007 -2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 -2.8945 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 1.3935 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6995 0.8651 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7027 2.1112 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6979 -2.6167 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5029 0.6069 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0043 -1.7325 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 3.7767 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 24 1 0 0 0 0 2 46 1 0 0 0 0 3 24 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 16 2 0 0 0 0 5 21 1 0 0 0 0 6 27 3 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 24 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 27 1 0 0 0 0 19 40 1 0 0 0 0 19 41 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 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 17552894 > 0.8 > 1 96 88 57 138 148 50 42 12 82 113 118 145 137 79 133 90 142 60 115 66 101 85 86 71 134 117 91 84 125 62 75 144 147 105 120 30 109 72 28 97 106 128 123 127 112 76 143 110 45 68 55 126 98 52 33 27 108 65 102 104 67 51 95 81 140 54 73 89 130 56 29 87 111 119 141 69 129 32 93 53 100 35 146 122 74 103 21 63 132 94 58 92 31 40 124 116 49 114 121 41 107 18 37 135 131 59 11 77 15 43 70 16 136 22 3 39 14 47 80 78 26 61 24 38 2 36 34 25 83 9 46 20 23 8 139 99 19 7 48 44 13 5 64 17 10 6 4 > 37 1 -0.08 10 -0.09 11 -0.18 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.33 17 0.2 18 0.37 19 0.2 2 -0.65 20 0.04 21 0.23 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 0.36 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.84 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 5 -0.57 6 -0.56 7 0.1 8 0.37 9 0.03 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 3 2 3 24 anion 5 1 5 16 20 21 rings 6 20 21 22 23 25 26 rings 6 7 9 12 13 14 15 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 010BD5FE00000001 > 79.2508 > 45.8 > 10 15 18411415129312378674 11315181 36 17918275347388402619 11991303 11 14117503355722137773 12166972 35 16660652842724232486 12236239 1 16371012875501841599 12516196 113 18335707122252252623 12539765 74 16271940272411287663 12730499 353 18273218556478883526 12838862 33 18040424491937910199 13782708 43 18198349446478456566 13914758 101 13334728007824745863 14461889 52 18333733541846438210 14849402 71 17632013156062017065 14955137 171 18412552020014079853 15131766 46 17202185495696495816 15183329 4 9799700298139005806 15849732 13 18343304756469876567 15927050 60 17833284390112266692 18393751 57 18337100268315472562 21033648 29 17988347171554552913 21130935 74 18410859815505530187 21267235 1 18115039558738456963 21521721 280 17989489623748928386 21792934 111 18260543403091167164 22224240 67 18413385453643249602 23559900 14 18333452063149200921 23576562 1 13325985868471581673 24771293 8 18412260674701395596 2747138 104 18335711532730179961 3004659 81 17749122083691028223 335352 9 18187368698010175589 3383291 50 17895485821108608499 3411729 13 17969793070959040069 34797466 226 17418099793402750302 4073 2 18272653467389369847 4093350 32 16630530644367307484 5104073 3 18264482884971543778 58260988 393 17531519902644975668 59682541 35 18412545452993351331 59755656 520 10447638064193055841 7399639 24 18339356367133147070 9962374 69 18189341341908489387 > 532.82 21.07 2.33 1.4 2.77 0.95 -0.16 0.94 10.25 1.4 -0.67 1.73 0.46 3.18 > 1131.412 > 297.4 > 2 5 10 $$$$