10130882 -OEChem-03282405443D 27 29 0 1 0 0 0 0 0999 V2000 -3.9361 2.2318 -0.0649 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 -2.1215 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 0.7405 -1.1773 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -2.1926 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 -0.0333 0.0058 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4818 0.5703 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 0.0294 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -1.5688 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 0.5503 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -1.2617 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 1.6360 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 1.3314 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 1.1247 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -1.5161 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 0.8944 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 -0.4150 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -0.0856 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 1.5407 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.3486 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 1.1196 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -3.1945 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 2.6765 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3656 1.5518 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 1.7646 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.1328 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 -2.5264 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 -0.5846 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 M END > 10130882 > 0.4 > 1 2 > 23 1 -0.18 10 0.12 11 0.41 12 -0.29 13 -0.15 14 -0.15 15 0.18 16 -0.15 19 0.15 2 -0.57 20 0.36 21 0.37 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.9 4 -0.55 5 0.34 6 0.27 7 -0.14 8 0.57 9 -0.29 > 0.8 > 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 4 5 7 8 10 rings 6 3 5 6 9 11 12 rings 6 7 10 13 14 15 16 rings > 16 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 009A95C200000001 > 37.825 > 35.613 > 10465860 228 18335985259591208649 10498660 4 18410855469209363037 10608611 8 18411978044642265217 11725454 13 16771226384986332800 12173636 292 18050563246933301356 12423570 1 10936678996112885264 12491281 212 18260554462615941640 12932764 1 18060420239826982231 13132413 78 17622162360942682456 13140716 1 18336263423496242115 13380535 21 18411426098368520139 13464514 151 18201449025601689664 13538477 17 17679575911665717930 13693222 7 18335417941930217605 13764800 53 18409175432632066017 14614273 12 18261662762115999173 14897335 6 18410288091064921117 15219456 202 18412823573188971347 15490181 7 18057876038397289586 15775835 57 18413394228440328609 16945 1 18265894855180134787 17357990 137 17749674107490403772 1813 80 17023729123579469130 18186145 218 18060150846192478576 18981168 100 18042391465808740629 20510252 161 18198065991484275281 20511035 2 18411135805681954727 20525323 117 18335131046757403351 21501502 16 18411132515852842579 2334 1 18410292514828592299 23402539 116 18125711529190536956 23419403 2 17117715226591361674 23493267 7 17822583784015608018 23559900 14 18201730587395728780 25 1 18131361786191116441 2748010 2 18409453565997704087 276578 36 18410581677453761168 305870 269 18408036312457131450 3071541 158 18120655725744812342 350125 39 18337959982822646123 53812653 166 18271527588682193256 7364860 26 18270681961383043694 77492 1 17459461324568705384 81228 2 17335053945981266018 > 315.31 5.84 2.32 0.98 2.31 0.47 -0.01 -3.27 -0.16 0.42 0.1 -0.76 -0.29 0.13 > 686.13 > 173.9 > 2 5 10 $$$$