52326284 -OEChem-04242401003D 56 58 0 1 0 0 0 0 0999 V2000 -1.2443 -3.1531 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2751 -1.1786 -1.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -2.3865 -0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 -1.3094 1.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -2.1313 -0.4648 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0658 -0.6536 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -1.9278 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 -0.1765 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 -2.7124 -1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8152 -2.2004 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 -0.1682 2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 0.2330 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 -1.4941 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 1.5967 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 1.1874 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 1.0914 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 2.0740 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -1.1064 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 -0.7946 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 2.5447 -2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 2.3280 1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 1.0250 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 0.1907 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 3.4983 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 2.1951 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 0.4272 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 -0.4303 -2.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 3.4318 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -2.7129 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -3.3853 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 -0.8689 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 -2.4748 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 -2.2805 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 -3.7970 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5246 -2.5288 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -0.3688 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 -0.0413 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -0.1297 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 -1.1564 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 -2.5648 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 1.5762 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 3.1346 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 -0.5675 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 -1.8424 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.6144 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 2.8630 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 2.0876 -2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 3.4298 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 2.3927 2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 0.0956 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 0.6795 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 4.4612 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 2.1431 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 1.1349 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 -0.6195 -3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 4.3425 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 29 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 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 26 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 52326284 > 1.4 > 6 62 25 30 141 114 121 58 119 107 27 42 108 31 64 5 140 87 124 59 35 67 66 21 34 74 115 39 49 134 26 83 23 57 40 79 139 101 94 116 48 65 117 84 98 71 100 38 60 120 126 96 20 129 33 52 143 130 91 76 1 55 37 118 54 109 16 103 90 137 13 14 142 70 125 123 24 77 86 53 75 104 81 135 133 110 127 113 46 122 105 128 10 63 73 50 82 41 56 19 85 112 132 97 93 144 15 47 8 131 136 99 80 11 61 29 72 32 7 88 45 89 22 78 18 138 106 3 69 92 4 51 28 95 68 111 2 9 44 36 43 102 12 17 > 39 1 -0.57 10 0.57 11 0.44 12 -0.15 13 0.48 14 -0.14 15 -0.15 16 -0.14 17 -0.15 18 0.14 19 -0.04 2 -0.28 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.01 28 -0.15 3 -0.9 30 0.36 38 0.15 4 -0.66 41 0.15 42 0.15 49 0.15 5 0.41 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.14 7 0.33 8 -0.14 > 9 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 2 19 23 26 27 rings 6 16 21 22 24 25 28 rings 6 6 8 12 14 15 17 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 031E6F8C00000006 > 64.2104 > 35.522 > 10366900 7 18131074861523392984 10498660 4 18196667400098686970 10838868 49 17029883209565686944 11115154 58 17560218294987306925 11578080 2 14129928962375760972 12156800 1 16749230654925381820 12422481 6 17981919392119064305 12553582 1 18197235812818356160 12788726 201 18412548703814608745 13224815 77 18343029907925914274 13512321 179 14134908478929073935 13583140 156 17095529512577970075 14251757 17 17676476255512102213 15840311 113 17986406503572746137 161222 10 16915390033046060877 17349148 13 18335415747011934344 192875 21 18261106340433616274 20715895 44 18115292398440250589 22749437 52 18409453570181622224 23558518 356 18264501589158413873 23559900 14 18410019849009089174 3027735 51 18267584615826465169 338550 245 18264778649167947209 350125 39 18196673812321492274 35225 105 17127093081271059848 463206 1 18269828860681998223 469060 322 16913648303759684604 508706 21 18265064526586005866 70251023 43 18129105524212944191 > 554.53 8.66 3.95 2.05 1.41 1.24 0.13 -1.44 1.99 -0.81 0.24 -0.02 0.31 -0.4 > 1177.973 > 310.4 > 2 5 10 $$$$