11501692 -OEChem-03282421353D 41 45 0 0 0 0 0 0 0999 V2000 -3.9743 -3.6279 2.0890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 -2.0245 0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3688 3.4619 0.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6276 -0.9059 0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 1.9946 -0.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -0.3594 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 0.6819 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 -0.0630 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 1.3676 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -1.7404 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 2.3619 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 0.3039 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 -1.1137 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -1.1594 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 1.7553 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 3.7143 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 1.2768 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -1.5215 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 3.1043 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 4.0832 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 -1.7982 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -1.5361 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.8956 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 -0.5419 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 -2.8290 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 -2.5670 -1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 -3.2135 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 -2.5367 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 -1.8338 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 2.7400 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 1.0166 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 4.4879 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6052 2.3389 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 -2.5655 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 5.1363 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -1.4978 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 -1.0405 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9039 1.6206 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 -2.8661 -2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5270 -4.0151 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4273 4.4312 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 19 1 0 0 0 0 3 41 1 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 23 2 0 0 0 0 17 33 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 36 1 0 0 0 0 22 26 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > 11501692 > 0.6 > 1 2 > 38 1 -0.18 10 0.42 11 0.1 13 0.08 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.54 25 0.18 26 -0.15 27 -0.15 3 -0.53 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.45 5 -0.6 6 -0.14 7 0.1 8 -0.06 9 0.03 > 1.6 > 10 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 12 13 17 18 23 24 rings 6 14 21 22 25 26 27 rings 6 2 6 7 10 12 13 rings 6 5 6 7 8 9 11 rings 6 9 11 15 16 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 00AF807C00000001 > 96.5431 > 50.828 > 10319926 262 18269536271131987186 10411042 1 18267864071958082991 10616163 171 18412543176576093134 1100329 8 17832419800696262658 11045515 52 18190449640163036469 11101153 10 18265053712354499764 11115154 58 18056168454844268999 12107183 9 17903910055682785274 12422481 6 17845395351910492431 12553582 1 18195814200049599286 12788726 201 18338219484926330523 13134695 92 17978506761070425183 13140716 1 18412548742474504784 13544653 18 18263641934327400414 13690498 29 18270136668551659054 138480 1 16249972815703334325 13911987 19 17179413685634271796 14787075 74 17753048590349238818 14844126 61 18412256233679091187 14866123 147 18337670811001083083 15042514 8 18410860949450255233 15927050 60 18123469376085122415 16087824 20 18340201892218757693 16728300 4 16164110904629123162 17492 89 18410292502419022230 1813 80 17984720049370251167 19301679 30 18410860962230337731 19427546 20 18408606959408906364 20028762 73 17623276183802168957 20101258 96 18339928215757392129 20587220 17 16765386613219417521 21033648 144 18337939109646345012 21041028 32 18265621068421555479 21049683 271 17610910371297677165 21133410 171 17401986497532694174 21236236 1 18412823582174453756 21478907 32 18339358686098838901 21641784 216 18115037423449057060 22182313 1 17845108302261281166 23227448 37 18340767023060425932 23558518 356 18260274053191858730 2747138 104 18264495168994936634 283562 15 18336539503941326722 4073 2 18337673019563884346 463206 1 18048591818015918742 5104073 3 18410846656447512696 513202 73 18342464729143773990 5171179 24 17844512499860692264 5309563 4 18194120948006560683 59755656 520 18192144897835314293 70251023 43 17764850787164834087 7970288 3 18195523916438635406 9709674 26 18199468766684539006 > 534.93 10.3 5.28 1.08 14.27 4.22 0.03 -6.43 1.28 -8.16 0.94 -1.55 -1.14 0.12 > 1203.349 > 281.3 > 2 5 10 $$$$