17575167 -OEChem-03292400403D 58 61 0 0 0 0 0 0 0999 V2000 -3.0555 2.4938 -0.4581 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.4091 -2.3517 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 -0.3110 1.3973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 4.7819 0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 -1.3964 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 -2.2383 -0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 1.3430 -0.3382 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 0.3012 -0.6015 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 3.7199 0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.0057 -0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3245 -1.8620 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4168 -1.9493 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8392 -1.6990 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9258 -1.7774 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6274 -0.5991 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 -0.0673 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 0.7682 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 -1.0877 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4501 -3.5297 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3349 -2.1466 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 2.5956 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 1.1885 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 2.4189 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 1.1437 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8883 -0.3565 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6252 -0.6808 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7037 2.3894 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 0.7815 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 0.4573 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 -4.2207 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 -1.8475 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 3.7439 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0610 -2.9232 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8965 -1.3445 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 -3.0144 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0385 -1.4822 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2677 -2.1543 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1264 -0.6407 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2116 -0.7195 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4186 -2.2889 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7063 -0.9126 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7675 0.5184 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 -3.4403 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2600 -4.1622 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4431 -1.3762 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6340 -3.0909 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2863 -0.6654 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 -1.2327 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 3.3003 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 1.3401 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 0.7637 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 -5.2059 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 -4.3601 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 -3.6387 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3110 -1.8009 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2217 -2.6212 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0391 -0.8876 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -0.7256 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 32 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 17 2 0 0 0 0 9 21 2 0 0 0 0 9 32 1 0 0 0 0 10 24 2 0 0 0 0 10 58 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 30 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 31 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 23 32 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 17575167 > 1 > 1 13 11 32 19 34 20 30 2 22 8 26 33 7 10 23 15 6 24 29 31 14 27 21 25 18 28 12 5 17 9 3 4 16 > 36 1 -0.28 10 -0.85 11 0.3 12 0.3 13 0.28 14 0.28 15 0.57 16 0.12 17 0.53 18 0.1 19 0.37 2 -0.56 20 0.37 21 0.64 22 0.03 23 0.03 24 0.49 25 -0.15 26 -0.15 27 -0.18 28 -0.15 29 -0.15 3 -0.57 32 0.77 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 58 0.4 6 -0.84 7 -0.06 8 -0.49 9 -0.66 > 8.4 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 8 acceptor 1 9 donor 3 7 10 24 cation 5 1 7 8 17 21 rings 6 18 22 25 26 28 29 rings 6 2 5 11 12 13 14 rings 6 7 9 21 23 24 32 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 010C2CFF00000001 > 99.4976 > 60.99 > 10 15 12463576192574700767 10075450 59 17772768078228546671 10280341 67 10738159887466468454 10319688 140 18265054807054435868 10411042 1 18411135831478314100 10864689 126 18113893888712562195 11227688 84 18266725910098705455 11409948 8 18270949225547186890 117089 54 18338242574264675994 11761917 87 18261406593815006579 11828532 37 18042135404159652563 1200032 147 10447929482029164788 13248334 5 18122906700756984944 13533116 47 18267022945979637233 13540713 4 18338778074945530196 1361 4 18194683662496344910 1361 87 17531257200822331219 13673619 4 18113897173940134429 13690498 29 18187077335116897069 13782708 43 18260550021725103247 13911852 28 18411698794542996973 14251764 30 18411138026058285762 14347424 109 18059015102774787137 14359421 15 17676481722658006395 14931854 50 17385721387392993379 15183329 4 14201388401051289039 15347591 1 18409729547490567652 15351339 4 17822848676509439002 15510800 12 18333446556014885570 15519825 34 15482092990959269943 17492 89 18338234843892696852 19053607 189 8718551562497994639 19301679 30 18342461426155121737 20028762 73 18201719604378590535 20165401 70 18270396230553133655 20715895 44 9079112263675315166 21130935 74 18123472941809558171 21585481 104 14346339148991784751 21682296 61 18409730673330050839 229767 8 18055077566894670558 23522609 53 18122662476089583453 23559900 14 18125705809223442264 23569914 2 13264967440503468966 23569943 247 18409450298155872483 25269216 80 13623821570320407489 255183 451 18408605872587209468 27425 322 10737286839797512105 2748736 6 9367345912117287675 32027 91 18264488554676702635 3383291 50 18334008406467904570 34797466 226 16298944402633571805 4112364 45 12031517540357029692 439807 62 18333453131594010791 4461854 278 17917710215144183630 465052 167 18341615936146882348 474113 269 18271799143350080399 50009960 94 17898551104802737722 5104073 3 18131632270505324928 513202 73 18410012127000873309 54039377 194 18411704266758821238 56633871 153 18272365395336961991 5718773 13 18410011030934957943 6201460 15 17683794415966026986 636775 8 18339931403573036190 70251023 43 18408887360232803920 7970288 3 18411416202695616686 9555976 147 17346050952676958009 9962374 69 18269264832517894295 > 614.9 23.5 5.11 1.16 19.08 2.31 -0.15 -33.13 -1.7 -3.04 -0.05 0.68 -0.46 1.01 > 1297.043 > 347.8 > 2 5 10 $$$$