70165217 -OEChem-04242406113D 64 67 0 0 0 0 0 0 0999 V2000 -5.7962 -3.1616 0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 -0.6231 1.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 -3.1237 1.2481 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -0.8312 -1.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 -1.6091 -0.6319 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 0.9273 0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 -2.1411 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 -3.6126 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 -1.4766 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 -2.0117 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8358 -3.7523 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 -1.7003 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -2.1747 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 -2.1142 -1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -0.5922 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 0.6580 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 -1.3604 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0015 -0.0759 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 1.7805 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 -2.3759 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 0.1454 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 -2.1438 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2601 -0.8777 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 3.0832 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 4.2213 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 4.0182 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 5.5016 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5463 -3.3350 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8234 0.7072 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 5.0956 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 6.5789 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 6.3758 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 -1.6208 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 -4.0674 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 -4.1811 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -1.8828 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2869 -0.3997 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 -2.7432 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -1.0193 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3266 -3.3187 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0961 -4.8164 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3871 -1.2714 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5022 -1.1718 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 -1.3926 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 -3.1367 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3602 -3.2268 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 -2.9232 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -2.2864 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 -0.0320 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 1.5166 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 -3.3722 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 1.1559 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 3.3502 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 3.0444 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 5.6784 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 -2.4403 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8795 -3.5574 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2266 -4.1794 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8791 0.7284 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7039 1.4279 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2446 0.9816 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 4.9390 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 7.5760 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 7.2148 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 46 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 49 1 0 0 0 0 5 15 2 0 0 0 0 5 17 1 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 19 24 2 3 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 70165217 > 1 > 3 24 14 18 19 8 27 2 15 31 33 12 5 22 28 11 37 7 25 6 4 32 35 13 1 30 34 36 9 26 29 17 20 21 23 10 16 > 38 1 -0.36 11 0.27 12 0.27 14 0.37 15 0.41 16 0.34 17 0.31 18 0.31 19 -0.18 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.9 30 -0.15 31 -0.15 32 -0.15 4 -0.87 46 0.36 49 0.4 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 62 0.15 63 0.15 64 0.15 > 10.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 6 acceptor 3 4 5 15 cation 6 17 18 20 21 22 23 rings 6 25 26 27 30 31 32 rings 6 3 7 8 9 11 12 rings 6 5 6 15 16 17 18 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 042EA2E100000003 > 105.67 > 55.862 > 10050765 1 18268439108930423043 10411042 1 18410013195819839350 11297750 10 18187354450838861661 11445158 3 18271235140101199471 11963148 33 17477201000339855503 12107183 9 18341061748449309321 12758862 56 18334863784128779963 12788726 201 18046653130176246910 13008946 113 18188783867052414645 13540713 5 18057893627264351759 13785724 45 18411422795655168864 14394314 77 18338798901758484771 14790565 3 17693386946369645349 15183329 4 8646765599736367734 15347591 1 18266178521761700531 15400415 2 17473544032680722333 15684970 41 18263097607252325219 15927050 60 17621324966948127462 16114785 44 17621034261886756689 21639891 77 18188766124441722645 23559900 14 18410571834164496995 3418910 222 18409453554035818780 3627633 1 18265893562500720804 5265222 85 9150587120550427838 6058803 2 17985270914071873215 6673363 416 18339094705621230022 6700243 42 17770530572270471366 9896288 288 17832426393544947570 9981440 41 17618233140630272033 > 626.88 17.31 9.79 1.11 0.68 23.17 0.04 -28.8 7.33 12.08 -0.93 0.24 -0.68 -2.18 > 1336.2 > 347.4 > 2 5 10 $$$$