22997366 -OEChem-05072414063D 64 68 0 0 0 0 0 0 0999 V2000 -4.5584 6.7080 0.5298 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 -5.0551 -0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 -4.5132 1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -0.0753 -1.2958 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -0.5191 -1.3929 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 0.9697 -0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3567 0.1506 0.4548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1121 0.5527 -1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 1.2291 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 0.0067 -2.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 0.3477 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -0.8323 -2.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 -0.8691 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -0.3119 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 -0.0921 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 -1.4007 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 -0.1332 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9116 0.6542 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 -1.1128 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -2.7255 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 1.1230 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 0.5866 2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6569 1.3741 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -2.1818 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 -3.7745 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3045 1.3404 2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 -3.5020 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0459 2.4728 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 2.7329 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1438 3.5341 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8870 4.0405 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 4.8417 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -5.5746 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 5.0949 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 -5.0866 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 1.2923 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 1.5126 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 2.1629 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 0.8489 -3.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -0.5979 -3.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -0.5146 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 0.9851 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 -1.7684 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -1.1079 -3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -1.7978 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6891 -1.1858 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7911 -1.3540 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6191 -0.7282 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1937 0.6893 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -2.9777 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 0.5575 3.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5115 1.9612 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 -1.9872 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8853 1.9003 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 1.9347 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 3.3693 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 4.2234 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 5.6535 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -5.5751 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4927 -6.6050 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1552 -4.9888 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 -5.5221 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4799 -5.8808 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6748 -4.3332 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 25 1 0 0 0 0 2 33 1 0 0 0 0 3 27 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 47 1 0 0 0 0 6 14 2 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 18 23 2 0 0 0 0 18 49 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 28 1 0 0 0 0 22 26 2 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 26 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 34 2 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 22997366 > 1 > 1 72 105 58 5 76 16 60 88 25 49 91 98 74 78 80 54 30 18 68 79 92 101 4 69 32 56 27 52 90 109 102 23 31 48 59 71 107 63 110 95 104 61 67 75 99 81 38 47 51 6 96 65 106 94 35 73 37 40 53 83 11 39 112 44 97 57 100 64 13 29 77 45 28 42 82 86 17 20 103 36 62 84 14 8 2 12 66 93 15 87 24 3 70 21 50 9 85 41 19 108 111 26 55 10 34 33 43 7 46 89 22 > 43 1 -0.18 11 0.27 12 0.27 13 0.41 14 0.41 15 -0.14 17 -0.15 18 -0.15 19 0.31 2 -0.36 20 -0.15 21 0.62 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 0.18 35 0.28 4 -0.81 47 0.4 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 7 -0.62 8 0.37 > 8.2 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 3 5 6 14 cation 3 6 7 21 cation 6 15 17 18 22 23 26 rings 6 16 19 20 24 25 27 rings 6 28 29 30 31 32 34 rings 6 4 8 9 10 11 12 rings 6 6 7 14 16 19 21 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 015EE97600000001 > 125.5309 > 55.993 > 10074138 170 18409445877679183461 10319926 262 18412829080160016782 10930396 42 18340480166542175057 11049842 53 17973755517813277334 11399510 152 18269537477928100882 11621639 183 18342728608288377936 12422481 6 17170675476360402644 12440610 7 18269848522815426844 12523318 42 18410857689517089786 12788726 201 17973188358491205335 12988421 55 18118391861289359069 13540713 4 18059310777018666070 14068700 675 17971748020118770322 14705955 166 18340198696050426666 14739800 52 17622162365259489245 14844126 61 18335423529730428699 15324884 4 17702409302146607156 15326921 28 18337953377205741001 15351339 4 16680094115332894150 15400415 2 18121784928466304868 15705408 1 10777963328966155441 15773879 134 17981033116347117981 15927050 60 18122635955172478511 16096371 109 17545604448685581609 16114785 44 18341609270679522045 17980427 26 17763733300850627997 18470217 77 18270953669334909825 19053607 189 17683828522058672781 19304152 47 18129655439631062590 19304671 126 17270602348336056733 21033648 29 18195819470106963797 21133410 221 17701229603849622000 21304303 282 18339350865437932935 21424621 283 18196933275238110337 21639891 77 18190454055975186791 21814621 53 18202275897992117586 23522609 53 17749692735528854436 23929065 36 18412543219652269159 3383291 50 18410015395392403569 376196 1 17771065990581535677 3882209 13 18054213604078271991 4144715 1 18411987962354838780 4366758 6 18189042102535540949 4938544 92 18411415120780628400 57035037 87 16056338206106691131 57634706 280 18056478344787350745 6697151 62 17834104630741678119 79837 15 18264503814389569559 9555976 147 18408037429813760336 9849439 229 18123185697747945481 9896288 288 18409167714212325586 9961470 85 18194401082968987314 9981440 41 18119544141481094753 > 690.49 16.3 9.01 1.83 34.34 1.23 0.6 -12.57 -8.37 -24.65 -3.66 3.64 0.1 1.69 > 1497.986 > 377.9 > 2 5 10 $$$$