59242096 -OEChem-04182413233D 47 49 0 0 0 0 0 0 0999 V2000 -3.2079 -3.5549 -0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 -0.8300 -0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 -0.4167 1.1729 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 1.6927 0.5432 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 1.9087 -0.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 3.7908 -0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 -0.2602 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 0.3650 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 0.5790 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 -0.5208 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8214 -1.6493 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 2.3933 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 -0.0107 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 -0.9564 2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0099 -2.2117 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 -1.3912 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 -0.3783 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 -0.7668 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -0.4820 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -0.8707 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -0.7283 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 4.6277 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 4.4037 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4518 -4.0588 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -0.6742 -2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -2.3194 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 0.6107 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -0.3166 3.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 -1.9773 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 -1.0021 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 -1.7548 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.1948 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8202 -0.8725 2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -0.3630 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -1.0598 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 4.3403 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 4.5470 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 5.6853 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 4.2169 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 4.0097 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 5.4897 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 -5.1444 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 -3.8774 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2965 -3.6710 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0535 -0.7846 -2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6971 0.3288 -2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 -1.4616 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 9 13 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 59242096 > 0.8 > 2 7 12 3 10 1 6 11 9 8 4 5 > 31 1 -0.36 10 0.1 11 -0.15 12 0.72 13 -0.15 14 0.37 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.37 23 0.37 24 0.28 25 0.28 26 0.15 27 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.62 5 -0.62 6 -0.84 8 0.41 9 0.31 > 5 > 6 1 1 acceptor 1 2 acceptor 4 4 5 6 12 cation 6 10 17 18 19 20 21 rings 6 4 5 7 8 9 12 rings 6 7 9 11 13 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0387F67000000002 > 127.4738 > 30.479 > 10411042 1 18265605662379724227 107951 10 17983859969574417365 11049842 53 17619050743025956186 11056379 131 18340210674429326212 11477941 20 18341339967946396012 11488393 25 17399807484233394650 11640471 11 17606403138107206112 12173636 292 17906157469743913237 12236239 1 17676767582716593090 12553582 1 18337379509555891491 12714826 92 18060416898210778154 12788726 201 18261674779128479875 13009979 54 17680114457504616835 13583140 156 17772443756826012242 13757389 114 18342184319766845301 14251757 5 18409165481108386645 14790565 3 18051689941589156225 14955137 171 18263097638081525651 15324884 4 17915152797830042571 15475509 8 18272367552037921717 15842332 3 17751632166074763682 15961568 22 18265887133599817192 16752209 62 18120915245086043761 17818456 19 17687165510215523202 1813 80 18198905992566612555 19319366 153 17604982621061408811 20101258 96 18336838584094310049 20505436 4 17680440948439257448 20600515 1 18051939706779330561 20775438 99 17112397374001044783 21033650 10 18118988918331691350 21065201 7 18271519785428444306 21344244 246 17763187242924401596 21756936 100 17534089414127000520 22393880 68 18126856984849006158 22620623 9 18130213853223475173 23557571 272 18201999876721902424 23559900 14 18341606040689918536 23598288 3 18115869590294060195 24893989 43 16183174538465264877 255183 451 18054229010274194903 312425 83 18122084017767755958 4280585 95 18339065099087422282 531348 171 18193853535496381022 5385378 56 9005689119003347063 59755656 520 17699300870989806384 621550 5 17917430968563389378 6669772 16 17260474093997361876 6700243 42 17842592654380340604 > 482.83 9.93 4.96 1.51 12.58 5.77 0.37 -8.69 -5.36 -7.8 -0.69 1.89 -0.55 -0.06 > 1042.056 > 266.3 > 2 5 10 $$$$