53465487 -OEChem-05042401183D 59 62 0 0 0 0 0 0 0999 V2000 2.7688 0.8657 -1.3272 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6989 0.6266 1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 1.6914 -2.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 0.1291 -2.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 -1.0466 -0.9361 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 1.8061 -0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7758 0.3519 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 0.8397 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 -1.1498 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 0.3978 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6673 -1.5249 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 2.5386 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 2.7097 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 3.9555 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 3.7636 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 -1.8124 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 -0.2708 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 -1.6678 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9545 -1.2610 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -1.4002 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 -0.8433 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4513 -2.3582 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0118 -0.1646 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -0.7096 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -2.2243 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0999 1.9897 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -2.1448 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 -1.0485 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 -2.0386 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0972 0.8549 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 0.4846 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3658 1.9335 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7424 -1.4628 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6275 -1.6980 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 0.9126 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 0.7595 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6587 -2.6111 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 -1.0986 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 2.5500 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6686 2.0553 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 2.1609 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 3.1718 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 4.4387 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 4.5696 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 4.6862 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 3.3794 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -1.5673 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 -2.8839 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -0.3006 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 -3.0036 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 0.5955 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -0.0695 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 -2.7717 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2683 2.6520 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5314 2.2705 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8716 2.1150 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -2.9232 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 -0.9656 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6220 -2.7266 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 26 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 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 15 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 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 27 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 53465487 > 1 > 1 35 78 156 126 83 138 113 90 132 52 147 162 128 118 117 66 104 121 67 13 134 149 152 142 3 164 112 154 145 48 141 74 143 96 22 84 115 116 133 131 151 119 80 92 148 55 103 122 144 68 91 31 135 19 101 120 114 155 106 21 63 130 71 76 97 158 87 157 61 163 77 58 124 86 54 37 75 140 15 150 111 88 5 25 85 49 129 16 59 136 125 82 6 73 41 2 107 29 69 51 40 153 28 98 72 110 14 93 11 105 33 160 26 46 159 146 60 24 123 137 7 23 10 47 100 12 127 38 161 27 53 99 44 139 70 89 36 32 95 45 4 18 56 65 42 79 43 64 17 94 108 102 62 34 39 30 81 8 57 109 50 20 9 > 31 1 1.45 10 0.27 11 0.27 12 0.36 13 0.36 16 0.41 17 -0.01 18 -0.14 2 -0.56 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.65 4 -0.65 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.85 7 0.28 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 6 12 13 14 15 rings 6 17 19 23 27 28 29 rings 6 18 20 21 22 24 25 rings 6 5 7 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032FD18F00000001 > 71.3162 > 40.615 > 10074138 170 15302481873424598227 10675989 125 18189059862341769884 10688039 33 17749389204945194252 11456790 92 18187368667244057905 11578080 2 17986378096257772936 11646440 116 18410576149899559704 12156800 1 17610582412032944640 12166972 35 18114181908664913356 12788726 201 18130243583035025793 13134695 92 18336536197101286894 13583140 156 18118407473579817298 13590594 115 18335699395269029409 14294032 229 17842854230362813609 14394314 77 18411984658982429537 14464042 87 18340489975925952672 14849402 71 18335422421249181117 14955137 171 18410293571290716634 15238133 3 18411705369736851351 15295992 7 18260552268162135699 15420108 30 17841411929511492330 1601671 61 18342172232985069146 17844677 252 18341053038218676891 17980427 23 18131053948763223886 17980427 26 17979620562297313268 18335252 114 18339068299428732959 18336668 15 18113896014357006212 18681886 176 18271798055879848610 20715895 44 18202284697472641291 21033648 144 18189884478407290639 21033648 29 16950826073434441783 21298829 104 18342454898021357016 22122407 14 18339092527508178529 23419403 2 17899941012164138492 23559900 14 18336535118474288930 24771293 8 18129361839782184584 345986 75 17825366524035334970 350125 39 18408039589759992253 3680242 22 18410016503029053457 4144715 1 18261401078391527235 4340502 62 9511460039689948338 508180 173 18200048325160761304 508706 21 17531510041383837533 5104073 3 18334576888882047675 513532 50 17988930028470706164 57724786 102 17749398108243399053 5895379 119 17774737367291651616 7495541 125 18334013925653437971 8509985 295 18408321090453544830 9981440 41 17400348444312755408 > 573.09 14.27 3.84 1.42 21.45 3.99 0.36 -0.2 -2.48 -2.41 -0.7 -0.64 0.09 -2.08 > 1208.573 > 322.4 > 2 5 10 $$$$