11839291 -OEChem-03302404443D 52 55 0 0 0 0 0 0 0999 V2000 -0.6951 -0.6405 -1.4565 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -0.5148 2.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 0.8977 -2.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 -1.0691 0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8733 1.8377 -1.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6942 3.6338 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9457 -1.7093 -0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 0.3174 0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 0.8988 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7866 -2.3981 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2359 -0.4111 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -1.0223 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -1.7788 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 1.0424 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 -0.3958 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8372 -2.5002 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 -3.6290 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 -3.7008 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.3289 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1362 0.3622 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 0.1444 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 0.0790 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 0.4338 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4248 1.6562 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0543 1.3258 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9063 1.3730 1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 2.1617 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 -0.9242 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3582 0.8479 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8054 2.7918 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5739 -1.4020 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6180 -0.5159 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3668 2.4793 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 -2.0263 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 1.9217 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 1.3708 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8487 -2.1884 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -4.4021 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 -4.5387 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5889 -0.0236 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 -0.5061 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 1.9020 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 1.7569 2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 3.1649 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5239 -1.6768 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1837 1.5240 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 2.9844 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 3.2065 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7301 3.3414 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7778 -2.4639 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6331 -0.8881 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5068 2.4011 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 33 1 0 0 0 0 5 52 1 0 0 0 0 6 33 2 0 0 0 0 7 10 1 0 0 0 0 7 11 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 19 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 20 1 0 0 0 0 11 22 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 34 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 27 1 0 0 0 0 24 33 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 31 1 0 0 0 0 28 45 1 0 0 0 0 29 32 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 32 2 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 11839291 > 1 > 6 28 43 24 37 45 47 112 119 1 108 115 52 76 118 7 84 86 25 99 114 26 57 126 49 72 13 71 92 17 124 73 78 35 70 103 36 83 90 56 127 96 111 69 79 54 97 46 75 106 117 19 53 55 89 93 67 116 113 27 44 107 64 30 85 40 23 34 3 32 105 15 91 11 94 120 77 14 82 12 4 109 125 123 87 61 121 95 50 33 22 104 88 65 122 41 38 8 31 20 68 58 62 39 29 48 21 9 51 110 60 80 81 10 16 42 18 2 63 74 5 101 66 102 98 59 100 > 47 1 -0.24 10 -0.2 11 -0.02 12 0.12 13 -0.11 14 0.36 15 0.62 16 -0.3 17 -0.15 18 -0.15 19 0.77 2 -0.57 20 -0.15 21 0.57 22 -0.15 23 0.12 24 0.09 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 0.63 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 50 0.15 51 0.15 52 0.5 6 -0.57 7 0.33 8 -0.42 9 -0.55 > 7.4 > 11 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 33 anion 5 1 8 12 15 19 rings 5 7 10 16 17 18 rings 6 11 20 22 24 26 27 rings 6 23 25 28 29 31 32 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 00B4A73B00000006 > 104.6843 > 55.88 > 100830 39 18341896289973767153 10165383 225 18202007604227703899 10580692 12 18410576184992306242 10674148 151 17967813839292979072 11007060 377 18263645220167351370 11991303 11 16343135952338642172 12741549 16 16343151359004167435 13690498 29 17987231325618465495 13885169 127 18342458166781248850 15021287 119 17676494977037168748 15064981 113 17631443484669153005 15142383 8 18343863300113938204 15152005 290 18338515228201435157 15183329 4 18187358861928834978 15276724 80 17895748496622378502 15419008 91 17916853717171173968 15439362 3 18124317104356392167 15461852 350 18131345332909695943 15876981 60 18339367473496652693 15890870 6 18339640024333564865 17093844 174 18411981386031811370 20505436 4 18187359888563175819 20771845 165 18194404390578589399 23522609 53 18189358873669631820 23559900 14 17988356074088133200 23569943 247 17604695678713241234 23576562 1 18262516008904364509 24771293 8 17896318198850582036 32027 91 17486801596359767518 4073 2 18187932841421647658 4144715 1 18192993944593277640 44802255 64 18260823766631320719 4938544 92 18410855481966982479 5028188 123 18337400422442486390 5372103 7 17605821531823797429 563151 97 18408598171669006611 6009941 240 18272371966663233350 6086070 43 18060413642799355824 6327066 14 18336824183538737605 6328613 192 18409167701479962520 9831232 110 18129956603017979166 99344 41 18413107252412956130 > 638.68 23.95 3.51 1.43 41.05 0.91 -0.03 -10.79 3.65 -7.54 0.78 -1.5 -0.35 -0.78 > 1396.218 > 348.3 > 2 5 10 $$$$