824226 -OEChem-04252407323D 42 46 0 0 0 0 0 0 0999 V2000 2.1550 0.5634 0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 0.6968 -0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 -1.5575 -0.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 -1.2595 0.5179 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8854 2.2184 -0.4569 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 1.4107 0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 -0.1624 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 -0.8178 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 -0.4927 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 -1.4830 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 0.2116 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5422 0.6981 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 -0.3139 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 -0.5334 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 -2.1524 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 -2.5044 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 0.1278 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5287 1.6421 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1373 -0.8595 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8431 1.3010 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1442 0.0730 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 -0.5959 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 1.2772 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8771 -0.1700 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 1.7030 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 0.9795 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 1.2558 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 1.5702 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 1.4445 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 -2.9476 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -3.5442 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2814 2.5923 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3812 -1.8110 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1721 -0.1762 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 -1.4930 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 1.8566 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 -0.7419 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5136 2.5989 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6766 3.1094 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8397 1.9826 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8266 2.2431 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2800 0.8855 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 29 1 0 0 0 0 3 10 1 0 0 0 0 3 13 2 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 26 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 M END > 824226 > 0.6 > 1 6 3 4 5 2 > 42 1 0.03 10 0.23 11 -0.15 12 -0.15 13 0.13 14 0.23 15 -0.15 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 0.03 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.15 28 0.27 29 0.27 3 -0.57 30 0.15 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 0.4 4 -0.57 40 0.4 41 0.4 42 0.4 5 -0.9 6 -0.9 7 -0.15 8 0.05 9 0.13 > 2 > 13 1 1 donor 1 2 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 1 3 13 cation 3 2 4 9 cation 5 1 3 7 10 13 rings 5 2 4 9 12 14 rings 6 12 14 18 19 20 21 rings 6 17 22 23 24 25 26 rings 6 7 8 10 11 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 000C93A200000001 > 79.7608 > 66.189 > 10 15 18187083953666501851 10050765 1 18051413972205526608 10411042 1 17764027961815741526 106641 1 17749393693475856787 10835480 77 18337106775117176877 11315181 36 18131636686532869609 11607047 141 16953087618486457651 11719270 70 18270957947534494442 11991303 11 16845283986132097287 12107698 1 16298104293570605164 125118 31 18333454252934286204 12838862 33 18339625794083130600 13288520 33 10087640399611936371 13668630 136 9727636106904814369 13673619 4 11530477835801231550 14028597 1 15936681584568953696 14068700 675 12247682677439822994 14251764 18 17676487258811989491 14556957 393 16200164213168760049 14729087 3 18408039606971418941 14933364 13 18411420622248320368 15183329 4 15267345119442009460 15350500 55 18041552539143908661 15461852 350 18060132168381651917 15716309 27 11818996291966408033 1577012 14 18411410713537690151 15849732 13 18408887351774043244 16989713 51 17701815712451124511 17093844 174 17822012008985847369 18335252 114 17775280556517314096 18608769 82 18340771546104347091 19611394 137 17896616166216151891 20157964 124 17989491810345932326 20281389 69 18260828189735322828 20721686 124 17845938438226168718 21033648 29 18269544091850487184 21130935 74 18114464462117045443 21150785 3 16487535849311456597 21585482 111 18266460898038504285 21792934 111 18342165628253412970 22224240 67 18040996254235912147 22288116 15 17274530032093375519 23559900 14 17845933048236480682 23576562 1 17702931673755858813 249057 3 15769770286480598548 249999 5 18261670351371645626 306946 40 17060047204348447600 335352 9 18341896316518550374 3411729 13 18260545585262069090 3545911 37 18411420613468618099 3627633 1 17691402335986674014 4073 2 18113343032659182554 4340502 62 16805039610393844354 5104073 3 18115312164291255931 5385378 56 18113614548160504634 5758199 1 18187366523596356187 58902169 19 15769770286576206888 59682541 35 18260839211428442131 59682541 52 16200432460157381006 59755656 520 18261387879513972951 636775 72 18335983078629563541 > 505.18 24.14 2.02 0.75 4.39 0.31 -0.02 -15.3 0.04 -0.67 0.07 0.06 -0.06 1.55 > 1157.381 > 261.3 > 2 5 10 $$$$