69233077 -OEChem-04192421183D 44 47 0 0 0 0 0 0 0999 V2000 -2.7322 -2.2748 0.4892 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5204 -1.6470 -1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 -0.1371 0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 0.4555 0.5173 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 2.3585 -0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 0.5059 -0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 -2.0249 -0.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 -1.3431 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 -0.2388 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 0.0686 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 -1.5440 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -0.4649 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 0.7019 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 2.0584 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 -0.0493 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 2.6144 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0261 1.7776 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 1.8242 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5004 2.6957 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9460 0.0420 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 2.1813 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0172 0.8301 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1065 -1.3649 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7183 -3.6756 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 -3.3496 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -2.2261 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -1.2583 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 0.6832 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 -1.0709 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 0.7556 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5613 -0.8610 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 -2.4746 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -0.7259 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 0.3903 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 -0.6002 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 2.6906 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 -1.1129 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 3.6724 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 3.3659 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 3.7496 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5951 2.8321 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 0.4293 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -4.6381 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8403 -4.0468 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 15 1 0 0 0 0 4 17 2 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 18 1 0 0 0 0 6 20 2 0 0 0 0 7 23 2 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 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 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 69233077 > 1 > 1 54 89 90 79 80 33 69 95 74 82 49 7 25 73 84 50 12 55 48 57 66 70 41 75 62 88 38 13 53 37 26 58 43 91 81 32 86 61 87 14 18 29 71 77 94 59 39 16 28 67 52 30 20 47 68 92 8 60 83 9 44 21 72 27 23 35 3 17 19 76 56 15 78 36 5 31 51 93 4 40 22 65 46 11 6 64 85 10 24 2 42 45 63 34 > 34 1 -0.08 10 0.41 11 0.28 12 0.28 13 -0.14 14 -0.15 15 0.16 16 -0.15 17 0.41 18 0.41 19 -0.15 2 -0.56 20 0.36 21 -0.15 22 -0.15 23 0.33 24 -0.11 25 0.08 3 -0.81 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.6 6 -0.62 7 -0.57 8 0.27 9 0.27 > 6.2 > 10 1 2 acceptor 1 3 cation 1 5 donor 1 6 acceptor 1 7 acceptor 3 4 5 17 cation 5 1 7 23 24 25 rings 6 2 3 8 9 11 12 rings 6 4 13 14 15 16 17 rings 6 6 18 19 20 21 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042069B500000001 > 66.9062 > 50.747 > 10042902 136 18334013934053189253 10940486 97 18186804647549010797 11056379 131 18336262354055004117 11135609 99 18194674879605002106 11186622 123 18334569106000757410 11315621 136 18262238936252820612 11315621 246 18261109647389869972 11393246 34 18131346432163302607 11796584 16 18409724028615022744 12643181 29 18337949000406770794 12969540 114 14417854748031558120 13103583 49 14620789414494464708 13402501 40 18272090478596152598 13690498 29 18259988193032433413 13785724 45 17901396911694496315 13911987 19 14129055924463134225 14251751 18 18411987974696214206 14251757 5 18261117386810479115 14444916 359 18338807693935574563 14461889 52 18272075116436534378 14950920 106 15625939919224748443 15042514 8 18335416924809055809 15230672 131 18118118065740449530 15510800 12 18342735265044172391 15537594 2 17895192169355579673 15927050 60 18267575811866389967 16120349 21 18410582812480506315 17492 89 18192709166791808705 17627616 140 18116429237260414819 17909252 39 18195534920065051248 17913733 40 17200777076919599296 20621476 21 18273220798293225206 21196832 93 18338244859830518190 21267235 1 18335420188720489273 21307412 95 18270686346291212038 21623969 137 17489871523239668694 221490 88 18339356482427519720 22393880 68 18334849524151067384 23379529 103 18267025135985449875 23424784 1240 18271814531606316046 23559900 14 18412535522554540313 25025965 108 17056940885471746590 25122255 55 18202849854743886086 2835820 90 18058187062918303014 2838139 119 15285644279169008484 3089732 80 18343304777538797078 335352 9 18408597059957629885 4073 2 18342173345787716008 44062 13 18410290320089728579 4435113 14 17987813899245411702 484989 97 18343309172039180254 508706 21 18410567397167959231 5104073 3 18341320193268144737 56633871 153 18050856808565635787 58902169 19 17385734552391019214 59755656 215 18338793425331725607 6823239 73 18413100676189597024 7918774 8 17917445206854728982 8863177 126 18341891935087581314 9709674 26 18339071705232563049 > 487.56 16.53 3.87 1.1 17.65 1.43 0.15 9.66 4.44 -6.47 0.06 1.37 0.18 2.84 > 1041.695 > 272.4 > 2 5 10 $$$$