46942834 -OEChem-04252411503D 52 55 0 0 0 0 0 0 0999 V2000 -1.9800 4.0260 0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 4.0565 -0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8617 1.9506 -0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 -3.7573 0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -1.8749 0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -4.0790 0.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -4.4223 0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 -3.1390 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 -2.0548 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 -0.7365 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.6915 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -3.1979 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -2.0573 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 -0.9933 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3097 0.5220 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 -3.4142 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -0.9502 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 -0.0112 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 1.6966 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 0.5370 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 2.8859 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7597 1.0577 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 0.0754 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 1.0143 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 1.7262 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 2.9008 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7438 2.1262 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 -4.6073 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 3.5006 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 3.9247 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7483 3.9861 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 0.2234 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 -1.9958 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -3.9543 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 -1.7051 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -0.0333 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 1.6473 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 -0.3515 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -5.2421 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 0.0954 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 1.7577 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 1.6646 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -5.6816 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7239 3.5323 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 3.7280 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 4.2605 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 3.2738 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 3.6306 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 4.9260 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6532 3.7091 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4384 3.3310 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1787 4.9926 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 30 1 0 0 0 0 2 26 1 0 0 0 0 2 31 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 39 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 18 24 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 27 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 46942834 > 1 > 1 2 8 6 5 10 4 3 9 7 > 43 1 -0.36 10 -0.03 11 -0.18 12 0.15 13 -0.15 14 0.05 15 0.03 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.42 28 0.57 29 0.06 3 -0.57 30 0.28 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.06 5 0.33 6 -0.57 7 -0.54 8 0.14 9 -0.2 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 8 cation 5 5 6 8 9 16 rings 6 14 17 18 22 23 24 rings 6 15 19 20 21 25 26 rings 6 5 8 10 11 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02CC4A7200000001 > 116.9982 > 50.866 > 10050765 1 18409166611028436558 10411042 1 17833552679714185243 10675989 125 18051125895891267952 10937287 8 18337391535015790790 11059048 146 18198357151823403816 11059845 2 18192681554974402586 11135609 187 18336253549636136101 12107183 9 18189883250774767738 12788726 201 18116989094979476522 1361 2 18336826377392053493 138480 1 17185595711240870770 13965767 371 17895468129847379142 14394314 77 17472710598718703965 14466204 15 17328577324382811538 14725015 67 18051118491704649570 14790565 3 18195246603606344717 14848178 96 18266736874807424148 14849402 71 17977667507086043794 14932702 115 18201162156558259592 15198563 99 18267303329960555527 15320467 1 18410855447697927964 15439362 3 18193837046805045508 16087824 20 18337954602194780887 16993438 75 18334863856588699361 18681886 176 17546718262496761995 19302320 297 15822144024143895017 19319366 153 17980747261099376653 19427546 62 18120372060735525439 19611394 137 17250905018773993882 21133410 127 17896885344581350972 21133410 221 17125891577830840808 23559900 14 17762046645781779787 245318 6 18043268871914512708 283562 15 18262234559454968195 3534868 343 17121120384502653509 376196 1 17826794738084052179 469060 322 18194416703670143707 474 4 17904484004693516499 6371009 1 18050835633722225448 7288768 16 18040436576957581490 7808743 9 18408884062092883664 7970288 3 9908067606049244044 9849439 229 18337941303720089416 9961470 85 18340193099781983584 9981440 41 18408601448643898106 > 599.55 12.4 7.6 0.95 10.78 2.39 -0.02 -14.05 3.39 -8.43 -1.11 0.23 -0.6 1.02 > 1324.716 > 323 > 2 5 10 $$$$