46086194 -OEChem-03282419103D 55 59 0 0 0 0 0 0 0999 V2000 -8.2060 -0.9282 -0.9163 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8937 -2.6619 -0.9290 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7312 -1.9531 0.9418 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 -2.8895 2.5563 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6758 -0.8857 1.8219 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -1.5274 2.1113 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 1.4727 0.0947 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 1.8128 0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 -0.0913 -0.3542 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 -0.2760 0.8211 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 0.6221 -0.6765 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 1.7493 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 0.8774 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 2.5214 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 1.6723 1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 1.2001 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8332 0.9801 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 2.2512 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 1.9017 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 1.5012 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 -0.3048 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 3.5925 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6725 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 2.9267 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0255 0.6805 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0130 -0.6180 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8787 -1.0442 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 4.5967 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 4.2631 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -2.4748 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -2.1926 -2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1812 -1.5202 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 -3.7971 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 -1.9518 1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 -3.5151 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 -4.3175 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 0.7984 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 2.3390 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 0.8734 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 -0.1649 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 3.5229 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 2.6650 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 1.1917 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 2.6717 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9405 2.5196 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 3.8808 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6004 2.6921 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8892 1.0705 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 -2.0470 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 5.6338 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 5.0408 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 -1.5812 -2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 -4.4422 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -3.9201 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -5.3471 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 34 1 0 0 0 0 5 34 1 0 0 0 0 6 34 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 16 2 0 0 0 0 9 21 1 0 0 0 0 10 17 2 0 0 0 0 10 27 1 0 0 0 0 11 19 1 0 0 0 0 11 21 2 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 28 1 0 0 0 0 22 46 1 0 0 0 0 23 30 1 0 0 0 0 23 31 2 0 0 0 0 24 29 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 32 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 52 1 0 0 0 0 33 36 1 0 0 0 0 33 53 1 0 0 0 0 35 36 2 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 M END > 46086194 > 1 > 1 11 25 9 22 28 16 23 27 2 26 4 6 3 30 15 29 7 8 24 5 20 31 19 10 18 13 21 12 17 14 > 45 1 -0.34 10 -0.62 11 -0.62 12 0.37 13 0.37 14 0.37 15 0.37 16 0.41 17 0.41 19 0.31 2 -0.34 20 -0.15 21 0.62 22 -0.15 24 -0.15 25 -0.15 26 -0.14 27 0.16 28 -0.15 29 -0.15 3 -0.34 30 -0.14 31 -0.15 32 1.16 33 -0.15 34 1.16 35 -0.15 36 -0.15 4 -0.34 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.34 7 -0.84 8 -0.84 9 -0.62 > 6.2 > 8 3 7 9 16 cation 3 8 10 17 cation 3 9 11 21 cation 6 10 17 20 25 26 27 rings 6 18 19 22 24 28 29 rings 6 23 30 31 33 35 36 rings 6 7 8 12 13 14 15 rings 6 9 11 16 18 19 21 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02BF383200000001 > 125.4306 > 40.775 > 10050765 1 18411422770197088557 10169797 241 18261125083434020018 10554248 39 8069757248061313577 10622 236 18201721700522473325 11204353 107 17837211850332006771 11443803 9 18339644572903878428 11621639 148 18341323432807238618 117089 54 18056210067738888599 11719270 70 18340767169358741888 11991303 11 17759254277554327828 12107183 9 17911537406262249553 12623949 98 18410300206909447869 131258 43 17630906927959600684 13533116 47 18411704309418265417 1361 4 18339645663614899671 13692114 37 18196930187983922754 13782708 43 18187646886835984919 14118638 360 18342745143664261385 14150023 79 18263365948830759092 14251740 57 18200876162995715454 15001296 14 18335416911492170003 15183329 4 18260267409273207499 15467298 65 18058161912138788151 15484559 13 18194695976114907324 16991971 28 18339085887573452734 16993427 108 17243554431570446434 17492 89 18270405988117066469 19315092 285 18410570678043140193 19319366 153 17987234619715775092 19958102 18 17749381582153631843 20775438 99 18334857272336178571 21049683 118 17768230668755349872 21703447 108 18409444791047657337 23559900 14 18339923701952998841 23569914 152 17905580248547409573 25222932 49 18188203196654208098 255183 451 18129113238189855990 3534868 343 18266756834006687669 4073 2 18043254741872781713 50009960 94 18042102315620392690 57527295 17 17969512511258730048 6058803 2 17985855685889846233 613672 6 17978493253445726068 6695519 79 17767703997567368457 7970288 3 17907302052864281038 9831232 110 18339077091264107247 > 672.32 17.43 5.9 1.64 41.71 0.6 -0.54 -13.32 1.64 -10.57 1.38 -1.93 -1.54 -0.35 > 1497.087 > 357.6 > 2 5 10 $$$$