70248581 -OEChem-03282422123D 25 25 0 0 0 0 0 0 0999 V2000 1.5056 0.0879 0.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9842 2.6971 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3328 -0.7452 0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 -1.7891 -0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 0.1286 0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -0.1046 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 0.4625 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -0.4756 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 1.7718 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3396 1.2047 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 2.1429 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -1.0825 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -0.9576 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -2.5594 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 -0.7816 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 -1.4868 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 1.5111 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5253 3.1593 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 -1.9171 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 -0.9387 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6256 -3.0448 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -2.6809 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 -3.0313 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 3.5457 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 -1.6989 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 12 2 0 0 0 0 4 15 1 0 0 0 0 4 25 1 0 0 0 0 5 15 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 70248581 > 0.6 > 1 54 59 40 67 55 46 26 68 82 43 74 76 19 75 45 60 78 81 15 57 85 44 87 69 48 71 70 4 63 12 52 47 10 84 39 79 9 21 13 64 17 86 29 73 58 66 7 24 77 72 25 49 41 65 30 83 53 8 42 56 37 61 27 33 23 22 50 18 3 20 62 11 28 5 80 6 51 2 35 14 32 38 31 16 34 36 > 20 1 -0.36 10 -0.15 11 -0.15 12 0.42 13 0.34 14 0.06 15 0.66 16 0.15 17 0.15 18 0.15 2 -0.53 24 0.45 25 0.5 3 -0.57 4 -0.65 5 -0.57 6 0.09 7 0.08 8 -0.15 9 0.08 > 4 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 15 anion 6 6 7 8 9 10 11 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 042FE88500000001 > 41.5049 > 35.584 > 10989021 7 18336830882806718625 11127187 94 18261950756773833479 11543360 7 14779270846925877843 11806522 49 18263923400777141952 12032990 46 18411420600636333874 12553582 1 18335411379194309435 12841375 25 18335982047198069449 13296908 3 18341610378648949066 14790565 3 17977670809879809157 14911166 2 18263067848030189429 16945 1 18190725471685010705 18186145 218 11530764748047808830 19141452 34 18201721773574321431 20645477 70 18047459313060947159 20871998 184 18272084950967428751 20871998 22 18411418444504787473 20871999 31 18261391105249865325 21296965 67 18410855464528799617 221490 88 17974293419443730379 22213442 358 18410571812019409628 23402539 116 18260540100873077154 23557571 272 18271533000873697236 23559900 14 18267858381774904898 2748010 2 18190160438741107149 2871803 45 18408880707296508294 3071541 250 18335427914607181381 7364860 26 18196652023630983960 83771 10 18413108368149021531 8809292 202 18261113023429596571 9709674 26 18055352431889728158 > 279.35 7.11 2.56 0.7 4.61 0.61 -0.02 -4.78 -0.32 -0.84 -0.44 0.12 -0.03 0.47 > 581.284 > 158.9 > 2 5 10 $$$$