60189830 -OEChem-03192403373D 53 57 0 1 0 0 0 0 0999 V2000 4.3357 0.0317 2.4408 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1473 0.9625 -0.2024 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4906 -2.0151 0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -1.1550 -2.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 4.8306 -0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 -1.4625 -0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 -3.3762 0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2777 0.1738 0.2617 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 -0.7074 0.1858 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -1.8188 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -1.5112 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 -1.9242 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 -0.6681 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 -3.1393 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 -0.9962 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 -2.3728 0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1102 0.7356 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 1.2432 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -1.1071 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 -2.5767 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0444 1.6454 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 2.6122 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 3.0162 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 3.4905 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 -0.2809 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 0.0822 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8435 -0.2243 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 5.2542 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2506 0.5022 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1699 0.1961 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8736 0.5593 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 -0.5715 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -2.3173 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 -2.9321 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 -1.2451 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 -3.9879 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 -3.1228 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4204 -2.5396 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 -3.3638 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2836 0.2492 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5771 -3.6432 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2462 -2.1156 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.3032 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 2.9188 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -0.7213 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 3.7125 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2573 -2.1564 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3686 -0.4878 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 4.8707 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 5.0073 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2196 6.3462 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7984 0.7850 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6565 0.2411 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 31 1 0 0 0 0 3 20 1 0 0 0 0 3 47 1 0 0 0 0 4 19 2 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 39 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 40 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > 60189830 > 0.8 > 1 70 29 52 74 42 16 56 60 24 34 54 10 15 19 57 50 30 28 8 53 26 38 32 3 43 18 67 46 31 63 22 5 33 20 36 12 25 27 44 2 61 51 17 40 73 59 47 71 58 11 9 21 66 62 23 49 39 37 65 14 72 35 7 45 4 64 41 55 13 68 48 69 6 > 40 1 -0.19 10 0.16 11 0.22 12 0.22 13 -0.16 14 0.27 15 -0.33 16 0.45 18 -0.15 19 0.69 2 -0.19 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.12 26 0.19 27 -0.15 28 0.28 29 -0.15 3 -0.68 30 -0.15 31 0.19 39 0.36 4 -0.57 40 0.27 43 0.15 44 0.15 45 0.37 46 0.15 47 0.4 48 0.15 5 -0.36 52 0.15 53 0.15 6 -0.51 7 -0.9 8 0.03 9 -0.55 > 6.2 > 14 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 13 15 17 18 rings 6 17 18 21 22 23 24 rings 6 25 26 27 29 30 31 rings 6 7 10 13 14 15 16 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966C8600000001 > 82.431 > 71.23 > 10050765 1 18266178336260591750 10290309 65 18269562637145244119 10319926 262 18340195290421409738 10411042 1 18121784091496029027 10670039 82 18408887330810733966 10937287 8 17977948977910289801 11059845 2 17903609927715258520 12107183 9 17828755154558634730 12107698 1 18335700602592201976 12166972 35 17532088474198807023 12236239 1 17458338676079180770 12403259 415 17703506675439818530 12596602 18 17603581959179953786 12788726 201 18260828228179422339 13383665 225 18265637449274037276 13402501 40 18131350825882820736 13726171 33 18340772551042623832 13782708 43 17846228743460428142 13911987 19 16702023062883385846 13965767 371 17391356208491782701 14028597 1 17821722836832046651 14068700 675 18261673795923893141 14068700 686 18342182145785932694 14251764 75 17836936602784368177 14294032 229 18339370669205580393 14739800 52 18337096896623656002 14790565 3 17547858456566455353 15328684 2 17895177897918285792 15419008 47 18131072692147969808 15968369 153 18129090307259813300 16087824 20 18410575051838670245 18336668 15 18041000695753978887 20721686 56 18193276523091642576 21033650 10 18190205445972258446 21223535 225 16056036819265223808 2132832 1 18115030825893694684 21639891 77 17824835674794506691 21792961 116 17775578533786595582 21927370 108 18265629847815503995 22956985 138 17107638679423160483 23557571 272 18271254884102872414 24771293 8 18272661126217093217 283562 15 18335139770200439827 3633792 109 17095788967300136147 4280585 95 18269271447337716487 44249763 50 17702646861731288598 44426695 248 10662137595994136351 469060 322 18265072339189494883 508706 21 18343011194948954696 5969126 39 18271236214396735327 7226269 152 18261108612593258731 7808743 9 18337391517799277800 9849439 229 18048878490018958973 9981440 41 18189343385373744083 > 585.89 16.14 5.05 1.18 29.36 6.48 0.1 2.12 0.59 -12.4 -0.25 1.9 -0.31 0.53 > 1294.382 > 317 > 2 5 10 $$$$