68867 -OEChem-05042421563D 59 61 0 1 0 0 0 0 0999 V2000 1.8636 -1.6536 2.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 1.6178 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 -1.1602 -1.7728 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1467 -0.6067 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 -0.9243 -0.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 -1.2800 0.2464 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 -0.6337 -0.6545 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7656 2.1191 -1.2422 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1542 0.3988 -0.4859 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8641 0.0220 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 -2.0622 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 -0.2274 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -1.6577 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -1.2125 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 -2.6924 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9572 1.4321 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 -0.8510 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2295 1.8472 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4077 -0.5243 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9512 0.6930 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 -1.1417 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7413 -0.2832 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 1.0597 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 -0.8360 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0040 -0.0454 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 1.8499 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 1.2974 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 2.7182 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 2.7369 1.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 0.8708 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 0.9182 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 -0.4312 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 -2.8674 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 0.5326 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0609 0.2902 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -2.1975 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 -0.9685 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 -1.8762 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 -0.6612 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -3.4601 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 -3.1997 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3489 2.3225 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2303 1.0112 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 -1.4859 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5389 -1.4494 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9777 2.5669 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9004 2.3591 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 -0.7781 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9963 -1.3213 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9636 0.8648 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 -1.8844 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 2.8946 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 3.6477 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0395 2.6361 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6836 1.7479 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 3.0901 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 3.5771 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 1.8060 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 2.8183 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 6 48 1 0 0 0 0 7 25 1 0 0 0 0 8 27 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > 68867 > 1 > 1 34 13 28 29 3 12 31 24 26 30 14 16 32 21 19 23 17 8 18 33 9 6 5 11 15 22 25 2 27 7 20 10 4 > 31 1 -0.57 10 0.27 11 0.3 12 0.27 13 0.27 17 0.14 18 0.14 19 -0.29 2 -0.36 20 -0.29 21 0.54 22 0.09 23 0.08 24 -0.15 25 0.13 26 -0.15 27 0.1 28 0.28 3 -0.52 4 -0.52 48 0.37 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 55 0.4 56 0.4 6 -0.73 7 0.91 8 -0.9 > 10 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 donor 1 8 cation 1 8 donor 6 22 23 24 25 26 27 rings 6 5 11 12 13 14 15 rings 6 9 16 17 18 19 20 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 00010D0300000001 > 74.3548 > 60.978 > 10165383 225 17240484701936739882 106641 1 14273464677991115695 10670039 82 17775286011500184017 11408170 108 17416973829816204254 11796584 16 15626218052373804127 12107698 1 13686295772954180955 12596602 18 13984652621475466021 12788726 201 18200871769064778697 14294032 229 16843905061987755601 14341114 328 13479130215954274382 14931854 50 18413113852738330228 14933364 13 18260548909903683959 15119646 104 15410622432218175559 15183329 4 17918001580759623701 15188451 53 12247687045721833718 15238133 3 18262219084818819090 17857418 61 9367344856267353007 18335252 114 18272079475554227757 18608769 82 18187085109303069155 19611394 137 17677911191891650499 20465049 17 18408604772879934939 21033648 29 18042121123624683160 21304304 249 10735887178828345172 21315764 119 17561365067327367943 21585482 111 17970343712438609293 221357 26 18412824685469657676 22224240 67 11674883302919173352 23559900 14 17417519341214939867 2838139 119 18335133202920683247 3004659 81 18409446986287050584 3009799 131 18272929440849688240 4058900 60 18262521390851528451 4073 2 17531534281878920011 4098825 35 18186519921101792313 484989 97 18339084899493442211 508180 173 18201719548686356553 57035037 87 17203315742115023456 57527295 17 18120648287489307058 58260988 393 14635141292310894661 59755656 520 17749104521871071523 9689198 14 17967819344802716349 > 553.41 20.04 2.7 1.47 14.2 0.86 -0.31 4.49 7.73 -0.54 -0.55 -0.57 0.15 0.18 > 1152.976 > 311.9 > 2 5 10 $$$$