656556 -OEChem-03292401523D 48 48 0 1 0 0 0 0 0999 V2000 0.5477 -0.6505 2.0836 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3553 -1.6698 -0.3349 S 0 0 1 0 0 0 0 0 0 0 0 0 -0.2065 3.9478 -0.1899 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 -0.6842 -0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -2.8098 0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 -1.3916 -1.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 -1.3869 2.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 0.4630 -2.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 2.6277 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4685 -2.7285 0.7174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 4.7692 -0.5496 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5283 3.4154 -1.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 4.5270 0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 1.7068 0.9316 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 -1.6312 0.3474 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6975 -1.6240 -1.1003 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0197 -1.6308 1.3363 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6537 -0.5240 -1.3093 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0001 -0.5457 0.9760 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0572 -0.5709 -2.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 0.6694 1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 0.4450 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -0.3273 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0131 -0.5988 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 -1.3325 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 -2.4648 -1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 -0.7846 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -2.6056 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -2.6231 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 0.4715 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 0.4478 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -1.5229 -2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -0.4269 -3.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 -3.5817 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 -0.5197 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 -0.5030 2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 1.4035 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -0.1134 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9858 -1.2782 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3502 0.2452 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 0.3498 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -1.1909 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 0.4115 -3.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 -0.7236 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 -2.2865 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6266 -2.8049 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9212 -3.3230 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3925 -1.7443 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 3 13 2 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 15 1 0 0 0 0 5 34 1 0 0 0 0 6 16 1 0 0 0 0 6 35 1 0 0 0 0 7 17 1 0 0 0 0 7 36 1 0 0 0 0 8 20 1 0 0 0 0 8 43 1 0 0 0 0 9 14 1 0 0 0 0 14 21 2 3 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M CHG 1 11 -1 M END > 656556 > 1 > 1 7 47 164 32 106 92 148 71 89 80 33 53 150 170 111 67 86 108 120 158 156 124 144 24 154 162 22 159 20 131 166 161 10 41 163 55 3 93 56 130 52 142 69 133 76 104 136 78 59 117 94 138 102 134 70 91 122 109 60 68 103 135 90 49 155 6 167 57 140 112 79 45 44 151 64 123 160 16 149 169 105 17 38 50 4 119 84 77 171 48 128 110 39 11 62 99 165 139 15 28 146 126 54 88 18 31 137 127 73 129 75 42 58 95 125 118 40 30 114 65 9 26 153 96 85 36 46 27 145 5 168 13 121 116 34 100 87 152 63 157 147 72 51 81 37 172 19 83 8 113 97 12 61 74 132 66 101 25 143 2 82 107 43 98 141 14 29 115 23 35 21 > 28 1 -0.37 10 -0.5 11 -0.82 12 -0.82 13 -0.82 14 -0.51 15 0.28 16 0.28 17 0.28 18 0.28 19 0.51 2 0.11 20 0.28 21 0.53 22 0.06 25 0.19 26 0.19 3 1.63 34 0.4 35 0.4 36 0.4 4 -0.56 43 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.12 > 11.2 > 16 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 4 3 11 12 13 anion 6 4 15 16 17 18 19 rings > 26 > 5 > 1 > 0 > 1 > 0 > 1 > 1 > 000A04AC00000001 > 47.5374 > 81.299 > 10721379 63 18196103359308553481 12788726 201 18045235850903326585 13583140 156 17627209179982118282 14004458 79 18265895757213197833 14251757 17 15213030353221173255 14863182 85 16845015739860443967 1813 80 18343301479093162355 19026451 147 18337120063096943110 20388580 30 18270965751710714795 20626108 58 18201445795986509349 20775438 99 17831005094572800779 21344244 181 17189825550112087757 221357 26 15864063248396471135 23557571 272 17912356533676401512 23598288 3 17827376379239780649 24941158 1 17829299700413272957 2838139 119 13984657075283315691 4017518 198 17624421175151151464 6786 2 17180252617311294228 7164475 11 18117278051825659122 7471813 234 18187655669558620348 > 482.94 12.2 4.87 2.51 21.42 9.22 0.85 -17.97 3.27 0.28 0.71 -1.87 -0.82 -1.1 > 916.49 > 298.5 > 2 5 10 $$$$