70005396 -OEChem-04252413093D 45 46 0 1 0 0 0 0 0999 V2000 1.0979 -3.6510 1.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 0.2012 -2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 1.9212 -0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -1.6575 -0.4097 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9637 -1.3683 -0.0553 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9527 -2.5059 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 -0.0654 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 -2.8137 0.2280 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3279 -1.5489 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -2.5674 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 1.1304 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 -0.6846 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 -1.2473 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 0.4813 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 1.9228 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 1.4427 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 -0.0813 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8465 0.7829 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 1.3940 2.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 3.0276 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 2.5473 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 3.3398 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -1.2129 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 -2.0425 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -3.4658 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 0.1456 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 -0.1921 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 -3.3712 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 -2.0884 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -3.4717 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8786 -2.3549 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7280 -2.7906 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 -0.9213 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 -1.9202 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 1.6881 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 0.8371 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 -3.7122 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 1.4890 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 2.3833 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 1.0168 3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 3.6439 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 2.7900 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 4.1988 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -0.5069 -2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 2.4307 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 37 1 0 0 0 0 2 17 1 0 0 0 0 2 44 1 0 0 0 0 3 18 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 10 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 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 70005396 > 1 > 2 54 81 111 8 120 75 116 56 55 27 117 127 136 65 103 106 29 46 112 98 6 100 24 3 50 80 84 97 105 25 16 7 101 47 69 13 90 102 123 131 64 114 37 95 12 45 79 1 99 87 70 42 30 78 77 126 132 51 15 109 85 121 74 82 11 17 124 53 4 14 108 71 113 130 96 52 21 18 41 33 135 107 115 119 32 63 125 93 10 31 44 133 48 28 20 88 39 89 118 122 134 76 110 22 43 91 36 38 19 66 61 5 49 40 72 35 23 128 68 9 92 67 129 57 104 94 59 83 58 73 86 60 26 62 34 > 32 1 -0.68 11 -0.14 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.14 2 -0.53 20 -0.15 21 -0.15 22 -0.15 29 0.36 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 4 -0.9 41 0.15 42 0.15 43 0.15 44 0.45 45 0.45 5 0.27 6 0.27 7 0.14 8 0.42 9 -0.14 > 6 > 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 6 11 15 16 20 21 22 rings 6 9 12 13 14 17 18 rings > 22 > 1 > 1 > 0 > 0 > 0 > 1 > 19 > 042C329400000002 > 50.6151 > 40.602 > 10498660 4 18409727387368833279 11725454 13 17057210523628923490 12156800 1 11609861793325937553 128993 33 18126850395640958881 13140716 1 18335976455420279883 14081887 123 18270668853132073001 14178342 30 18339349786726453593 14251740 79 18196398960548492110 14251745 187 18271529787932438432 14251757 17 17844264947078575782 14386348 128 18122630457186538549 14713325 29 17681033748568859958 151778 21 17618803361436564641 17492 54 17680716126556393620 18219364 16 16893981021535759373 18981168 100 18118672236732602061 20465049 17 17550977804944000757 20510252 161 18337390560142565143 20600515 1 17973154312490912100 20671657 1 18121503444751161074 20715895 44 17245790842494937829 21141583 151 18268997651197541156 23557571 272 18268991054064418982 238 59 17469586431054913349 3052486 1 18335420188171745992 350125 39 18192993716807101083 3524813 1 17916018156267199730 44154327 71 18120101589417671397 5048184 11 18193566557896378805 5939293 188 17690270934267617329 7097593 13 17685489854194709307 81228 2 18337676420291350251 > 430.16 5.99 4.33 1.58 0.59 0.64 0.02 -0.42 -1.14 2.21 1.1 -1.42 -0.42 -0.35 > 901.06 > 244.4 > 2 5 10 $$$$