70557118 -OEChem-03282417523D 44 45 0 0 0 0 0 0 0999 V2000 -3.4552 2.0401 -2.3649 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 2.0310 2.8484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 5.3552 -0.6771 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 1.1435 0.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 -1.0494 -0.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -0.1694 -0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9705 -0.6542 0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 -3.0361 -1.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 -4.7482 -1.0974 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4282 -4.7489 1.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 0.9187 0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -4.1692 0.0049 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4023 -1.7722 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 -0.1517 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 -2.8069 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 -0.4448 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0175 -1.1863 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 -2.5138 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 -2.0399 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 2.1330 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -1.1987 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1456 0.8825 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 2.6338 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 2.6291 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 0.5685 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 3.6304 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 3.6259 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -0.0185 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 4.1267 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2957 -1.0103 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 0.3313 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0371 -0.9638 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 -3.3093 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 -2.1132 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 -1.2210 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 0.9430 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 1.8325 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2389 1.3768 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6270 0.4581 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 4.0214 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 4.0133 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5501 -1.9505 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0039 -0.2416 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3672 -1.1570 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 30 1 0 0 0 0 8 19 2 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 11 28 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 28 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 29 2 0 0 0 0 26 40 1 0 0 0 0 27 29 1 0 0 0 0 27 41 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 M CHG 2 9 -1 12 1 M END > 70557118 > 1 > 1 109 56 78 55 140 159 126 84 97 12 116 157 9 41 31 8 125 113 143 35 79 3 20 161 100 45 134 47 136 70 171 124 151 33 152 44 29 65 108 107 50 144 119 18 6 168 128 16 5 4 87 118 132 83 53 57 77 90 173 110 120 27 7 15 68 14 58 153 22 21 137 85 170 38 60 101 32 133 89 73 43 34 64 11 112 129 71 163 80 48 111 127 96 123 115 2 105 69 104 149 81 39 158 146 102 92 166 51 91 167 26 156 36 106 30 52 121 114 67 72 24 99 28 150 75 23 172 138 88 164 93 66 142 63 37 94 86 122 42 162 98 59 103 169 54 160 46 139 141 62 165 10 25 40 145 95 147 154 82 135 61 74 131 117 148 49 155 76 130 13 17 19 > 35 1 -0.18 10 -0.52 11 -0.57 12 0.91 13 0.09 14 0.08 15 0.13 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.18 20 0.08 21 0.34 22 0.28 23 0.18 24 0.18 25 0.28 26 -0.15 27 -0.15 28 0.66 29 0.18 3 -0.18 30 0.28 31 0.15 32 0.15 33 0.15 4 -0.17 40 0.15 41 0.15 5 -0.43 6 -0.43 7 -0.56 8 -0.57 9 -0.52 > 11 > 9 1 10 acceptor 1 11 acceptor 1 4 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 anion 6 13 14 15 16 17 18 rings 6 20 23 24 26 27 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04349DBE00000001 > 90.3743 > 45.759 > 100830 39 18337671920073205964 10816530 145 18338242677222046298 1100329 8 18194690495577933195 13140716 1 17834972141194580139 13911987 19 18190726562791528781 14117953 113 18410578362193157357 14790565 3 17832988252803509186 14856354 85 18337400443464246022 15876981 60 18189620608643756478 19591789 44 14879756709495869331 19958102 18 18269558235335918366 20101258 96 18047479099241914154 22956985 138 17110163166251493714 23559900 14 17766550631935640627 25019877 29 17274555299127989287 3504750 166 18339067256063649982 4409770 3 18408597050586655071 469060 322 18337972145895936865 57527358 35 15360484599651066853 9981440 41 18046898282482926441 > 571.06 11.66 7.16 1.52 40.2 0.2 -0.34 2.25 -0.48 -7.14 1.22 -1.8 -1.19 0.57 > 1182.048 > 328.1 > 2 5 10 $$$$