15811859 -OEChem-04252408283D 55 59 0 0 0 0 0 0 0999 V2000 1.9836 0.8368 -2.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 -3.4263 1.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 0.1854 -0.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 1.4210 -0.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 -1.3116 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -0.8731 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 -0.0717 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 -1.8200 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 -1.9119 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 -0.7552 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 0.8249 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 1.3145 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2173 0.3712 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 -3.0759 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 1.8585 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7332 -2.7201 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -1.6850 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6804 0.5092 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 -4.0587 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 1.9338 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 2.6876 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 -3.3029 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 -2.2678 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8258 -3.0768 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1867 1.0815 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5522 0.0669 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 3.7554 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 2.8969 1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 3.6507 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5648 1.2112 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9304 0.1968 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 4.7857 1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4365 0.7689 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 -1.5519 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 2.1276 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 -2.9065 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -1.0617 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 -3.6220 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -4.3996 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -4.9425 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 1.2893 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 2.6295 -2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 -3.9330 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -2.0928 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 -3.5308 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 1.4314 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1726 -0.3807 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 2.9707 2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 4.3151 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9591 1.6568 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6094 -0.1474 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4282 4.9974 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 5.7148 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 4.4447 2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5095 0.8701 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 23 2 0 0 0 0 17 37 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 28 1 0 0 0 0 20 41 1 0 0 0 0 21 29 2 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 33 2 0 0 0 0 30 50 1 0 0 0 0 31 33 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 15811859 > 0.8 > 1 16 4 7 14 12 13 3 2 15 8 11 10 5 9 6 > 49 1 -0.57 10 -0.11 11 0.57 12 0.4 13 0.14 14 0.6 15 0.09 16 -0.15 17 -0.15 18 0.03 19 0.06 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 0.29 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 0.15 35 0.06 36 0.15 37 0.15 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.05 50 0.15 51 0.15 55 0.15 6 -0.2 7 -0.24 8 -0.09 9 0.05 > 5 > 8 1 1 acceptor 1 2 acceptor 3 3 4 12 cation 5 3 5 6 7 8 rings 6 15 20 21 27 28 29 rings 6 18 25 26 30 31 33 rings 6 3 4 6 10 12 13 rings 6 9 16 17 22 23 24 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00F1451300000001 > 109.6358 > 40.704 > 10074138 170 17682664474372671321 10165383 225 18261683661654299804 10439779 11 18117835508658671731 1100329 8 18335423443636208907 11399939 17 17631998832209071510 11578080 2 18264784322544834986 12035758 1 18262220141781869314 12166972 35 18201156529591029523 12522641 24 18341055134178204025 12741549 16 17914883250425952122 12788726 201 16684544942991854348 12925494 130 18266456693074578664 12930653 34 18049440649924562522 131258 43 17913796946055194254 13140716 1 18261117387158736171 13383668 362 18260827159101889378 13533116 47 18410857646630902197 13540713 4 18189071939177655507 13878862 14 18336811027774608421 14068700 675 18199186183289702850 14739800 52 17917986226378817097 14849402 71 18411986844940960856 14955137 171 18197784297295674166 15230672 131 18120653790028657196 15297060 5 17975157605692945820 15927050 60 18265899236094658910 17980427 26 18129931408164703828 20028762 73 18339360765222492623 21927370 108 18053946148344599258 22182313 1 17604131658795400509 22311459 1 18263362499734903547 23559900 14 17822302266606286271 24180151 40 17758649510770547706 24771293 8 18342446011918403874 249057 25 17704073950678605657 283562 15 17759811334548588294 3178227 256 18115882810435999499 3411729 13 18335416915728517456 350125 39 18261116210274075389 469060 322 17759249496959295288 5104073 3 18335991930540433883 513532 50 17703793630657713724 5385378 56 18411979200141929376 5912855 24 18129655452447932231 6004065 56 18339921520083446654 67856867 119 18342735213456662917 9896288 288 17615685572283706224 9962374 69 18341603803223324655 9981440 41 18051688047185779794 > 657.42 13.78 5.66 1.58 28.79 1.22 0.13 6.18 -1.56 -12.05 -2.4 -0.76 0.47 1.2 > 1479.733 > 347.7 > 2 5 10 $$$$