44357302 -OEChem-04252423483D 56 59 0 1 0 0 0 0 0999 V2000 -2.3838 3.0876 0.1393 P 0 0 2 0 0 0 0 0 0 0 0 0 -1.5637 1.4106 -2.1584 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.2264 0.2342 1.3183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 -1.3741 4.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 1.6646 2.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9725 2.6623 1.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5172 -5.1554 -0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 -0.2213 -2.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 1.6813 -0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 4.1329 -0.3410 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8746 3.3379 0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 1.9688 -2.3193 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6741 1.8211 -3.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 -1.0663 0.6137 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6836 -2.7143 -0.5464 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 -2.1153 -0.6976 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 1.2266 -0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 1.3510 -1.8307 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 -0.5886 -2.6679 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -0.5873 3.0553 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9140 0.8840 3.2792 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6333 -0.8715 1.6605 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3539 1.0938 2.4625 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5402 -1.8135 -0.7012 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6015 2.5168 1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 -2.7824 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 -3.8707 0.2710 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2824 -3.6832 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6457 -0.9853 -1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 -0.0942 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -2.2624 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -0.7651 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 0.0085 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 1.8689 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -0.8274 3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 1.1554 4.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -1.7887 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 0.7230 3.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 -1.1503 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 2.7659 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 3.2271 2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 -2.2994 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -3.2106 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 -3.7802 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 -3.2519 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 -4.6123 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 -3.2119 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -0.3375 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 -1.6183 -2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 -2.3080 3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 1.4580 3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 -3.2017 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 -5.2125 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 2.9463 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 -1.5901 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 -0.0049 -3.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 20 1 0 0 0 0 4 50 1 0 0 0 0 5 21 1 0 0 0 0 5 51 1 0 0 0 0 6 25 1 0 0 0 0 7 27 1 0 0 0 0 7 53 1 0 0 0 0 8 29 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 15 47 1 0 0 0 0 16 31 2 0 0 0 0 16 32 1 0 0 0 0 17 30 2 0 0 0 0 17 34 1 0 0 0 0 18 33 1 0 0 0 0 18 34 2 0 0 0 0 19 33 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 2 0 0 0 0 34 54 1 0 0 0 0 M CHG 2 10 -1 12 -1 M END > 44357302 > 1.6 > 2 40 56 9 74 21 60 88 111 31 65 112 39 3 92 25 45 84 49 43 14 77 109 98 115 104 75 7 50 81 26 54 24 69 46 62 110 70 17 5 59 42 91 61 89 44 12 38 13 18 101 79 58 113 35 33 72 78 23 51 63 22 114 41 32 87 57 73 71 64 95 37 66 6 97 83 1 4 16 8 105 90 85 28 108 67 68 19 99 20 106 96 34 30 102 100 82 48 47 80 29 55 53 15 11 103 94 107 52 10 86 27 36 76 93 > 41 1 1.44 10 -0.95 11 -0.95 12 -0.95 13 -0.95 14 0.05 15 -0.9 16 -0.57 17 -0.57 18 -0.62 19 -0.9 2 1.44 20 0.28 21 0.28 22 0.54 23 0.28 24 0.27 25 0.28 27 0.28 28 0.27 29 0.28 3 -0.56 30 0.11 31 0.04 32 0.23 33 0.41 34 0.47 4 -0.68 47 0.36 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.4 54 0.15 55 0.4 56 0.4 6 -0.55 7 -0.68 8 -0.55 9 -0.54 > 11 > 22 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 15 cation 1 15 donor 1 19 cation 1 19 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 7 donor 3 14 16 31 cation 3 14 17 30 cation 3 17 18 34 cation 5 14 16 30 31 32 rings 5 15 24 26 27 28 rings 5 3 20 21 22 23 rings 6 17 18 30 32 33 34 rings > 34 > 4 > 2 > 0 > 0 > 0 > 1 > 3 > 02A4D6B600000002 > 58.4204 > 112.283 > 10764073 3 12169785521148105878 11578080 2 17988922280080802680 12788726 201 18342739598644685255 13149001 5 17417518104058929232 14932701 244 18269565008236009060 17921350 177 16666827480934763879 18603816 31 18117858603436443398 20600515 1 17179620088834669808 21792938 131 16243233492521021167 238 59 15575262173811055020 35225 105 17344657870938117301 469060 322 17908728433268093728 57307002 85 17630012002350412666 57527452 28 17050759331856834506 6287921 2 16829250070163446815 > 612.95 6.25 5.27 3.67 2.97 0.77 -2.19 2.7 4.79 -6.35 -0.05 1.51 -1.27 0.67 > 1273.746 > 351.5 > 2 5 10 $$$$