72678367 -OEChem-05032422253D 66 71 0 1 0 0 0 0 0999 V2000 -5.9433 -1.7789 -0.1246 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 3.5210 -2.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 -5.3861 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1312 -1.1748 0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 1.7167 -1.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -2.1235 -0.0158 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6016 -3.0049 0.5063 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1132 -0.8830 1.4663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 -0.3227 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 0.9540 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 0.5877 -2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 -1.1805 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -1.1986 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -3.1525 0.0937 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4239 -2.4670 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -0.9262 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 3.0464 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 3.9106 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -2.0881 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3194 -2.6931 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 -4.2571 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 5.2945 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 3.9959 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 0.1733 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 6.2503 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 4.9517 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 6.3323 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9807 -2.2016 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 -1.7492 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 0.0713 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8014 -1.0997 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3731 -0.5322 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 -0.1859 1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -2.4002 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 1.0714 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7512 1.1639 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 0.4831 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 0.6179 -2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 -0.5089 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -1.7323 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 -3.6146 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 3.4847 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -3.9319 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3669 -3.5897 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 -3.0059 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 -3.9465 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 -4.5850 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 5.2141 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 5.7321 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 4.3346 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 3.0057 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 1.0996 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 5.9123 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 7.2483 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 4.5367 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 5.0412 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 6.9710 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 6.8059 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3242 -3.1360 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 0.9217 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 -6.0733 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3733 -0.1251 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2698 0.5752 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6800 -2.2843 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4795 -3.2345 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 -2.6029 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 32 1 0 0 0 0 2 17 2 0 0 0 0 3 21 1 0 0 0 0 3 61 1 0 0 0 0 4 31 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 29 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 31 2 0 0 0 0 28 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 72678367 > 1 > 2 55 62 29 76 59 21 72 39 70 69 24 63 42 73 68 51 4 65 7 53 35 54 77 49 48 75 31 44 61 45 52 26 38 34 60 67 32 64 37 58 40 5 12 74 25 66 50 13 71 14 28 41 56 27 19 1 57 23 17 3 8 20 46 36 47 22 18 33 43 16 10 11 9 30 6 15 > 35 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 17 0.57 18 0.06 19 -0.15 2 -0.57 20 0.45 21 0.28 24 -0.15 28 -0.15 29 0.2 3 -0.68 30 -0.15 31 0.08 32 -0.11 33 0.08 34 0.28 4 -0.36 43 0.27 5 -0.51 52 0.15 59 0.15 6 -0.81 60 0.15 61 0.4 62 0.15 63 0.15 7 0.03 8 -0.57 9 0.16 > 8.4 > 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 29 32 33 rings 5 7 13 15 16 19 rings 6 16 19 24 28 30 31 rings 6 18 22 23 25 26 27 rings 6 6 9 12 13 14 15 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FBDF00000002 > 77.2881 > 71.231 > 102385 1 17762619898914085111 10439779 11 18123189279750105224 1100329 8 18193844966224053623 11049842 53 16890056331665507412 11456790 92 18115040636838448697 12058002 1 17486531253526577071 12128747 34 16686847912693275316 12788726 201 18336279963615544764 13140716 1 18337667512318168798 13383668 362 17973167524211683243 14068700 675 18273215326747184585 14466204 15 18410300186078013427 14739800 52 17553489480681455849 14849402 71 18194974160945422569 14955137 171 18262812859768964435 15142526 21 17043163866983122848 15475509 84 18337113367206446976 17138139 8 12772173814619007288 17980427 23 18131357431859292871 17980427 26 17765428038699650133 20600515 1 18200887248021554551 20739085 24 18336559239358750071 21304253 13 18412262882266937323 21792965 25 17553208697300397938 21796203 349 17973480764275521403 23845131 108 17400077470146415557 3493558 16 17914335933599398960 5171179 24 18193533762037296781 56638632 10 18411695526426182933 6371380 46 17547579639810829020 653340 110 18050290267185208627 79837 15 17616526264127686856 9777508 108 17617384978714569329 9896288 288 18053100619290808762 9961470 85 17908136934861728169 > 666.02 10.35 9.42 1.54 4.31 17.42 0.33 -11.92 -5.99 -3.96 -1.59 0.25 1.29 -0.99 > 1439.284 > 371.4 > 2 5 10 $$$$