5063945 -OEChem-05072416483D 53 56 0 0 0 0 0 0 0999 V2000 1.6914 -3.1429 -0.1955 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -1.0162 -0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 0.9938 -0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 2.9239 -1.2313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 -1.7288 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -3.9364 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 -3.8023 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 0.2191 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -1.1596 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 0.9384 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 0.3204 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 -4.1763 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2615 -4.0479 1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 0.3898 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 1.1077 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7677 1.1140 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 0.5644 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 2.1974 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 2.3581 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 2.3871 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8394 0.6183 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3283 -0.2007 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 0.8053 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 3.1564 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 1.3877 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 2.6568 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5529 -0.7247 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2473 0.2811 1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0123 -0.4839 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -4.9209 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 -3.5605 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 -4.7676 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -3.2315 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 -1.7151 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 -3.2431 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 -4.6645 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -4.8249 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 -3.1079 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 -4.6614 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 -4.5707 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 -0.5826 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 2.6891 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 2.9689 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 2.8019 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 -0.3631 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 -0.3983 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4390 1.3993 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0759 4.1437 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8185 0.9999 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9696 3.2557 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1485 -1.3204 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6053 0.4683 2.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9656 -0.8920 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 11 2 0 0 0 0 4 18 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 23 28 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 5063945 > 0.8 > 8 22 32 14 11 1 9 28 27 17 26 19 5 16 33 30 13 34 10 20 29 15 18 6 12 23 3 4 31 24 21 7 2 25 > 37 1 -0.84 11 0.62 14 -0.15 18 0.16 19 0.16 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.62 34 0.15 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.41 50 0.15 51 0.15 52 0.15 53 0.15 6 0.37 7 0.37 8 0.31 9 -0.15 > 6 > 7 1 4 acceptor 3 1 2 5 cation 3 2 3 11 cation 6 16 20 21 24 25 26 rings 6 17 22 23 27 28 29 rings 6 2 3 5 8 9 11 rings 6 4 10 14 15 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 004D450900000008 > 101.9225 > 35.659 > 10 15 18041557052838382480 10050765 1 18265046930295171165 10074138 170 17974551791986190994 10165383 225 18342459291894239440 10169797 241 18264788578921618547 10190206 1 18126270081488162590 10258939 38 17894907430352014241 10835480 77 18334848378323857429 11070050 100 18059558214110303274 11135926 11 18410566319341885583 11421498 54 17846223219572887545 11719270 70 18408599288064363849 11963148 33 18260544567407801403 12202916 173 17967813912202240163 12596602 18 17632587037271208353 12730499 353 18410299099160987784 12788726 201 17761475286667761474 12977781 61 15649548469318403810 13540713 4 18043806490224558053 13631057 29 17986666181490189415 13726171 33 16056057752793263681 14028597 1 17846785087521552504 14068700 686 18335983078112209373 14347424 109 18196102041143776209 1454969 45 18337950207529977709 14565420 104 18341613745861196216 146900 427 18131069342142180273 14790565 3 18267021837424348756 14840074 17 18334857276936620269 14863182 85 18262533540749214383 15183329 4 9871479707383126577 15927050 60 18341327886187736358 16126227 98 18197216065218657808 16728300 4 17606932076789552640 16992610 120 18266475376842440076 16994733 274 15769481136793002360 17492 89 18191581956492594995 17913733 40 18342736316957192866 18222031 100 11674873390709991976 18393751 57 18191020304031520352 18785283 64 18337948975064481818 19301679 30 18262530195945688577 19315958 150 18411707552762152497 19319366 153 18272365395278627668 19377110 9 18272929410542363193 1979834 28 18261968400352188397 20642791 268 18269856276002353313 21049683 271 18190752938691861614 21197605 99 18335987557557500643 21365058 27 18130233755991129407 21521721 280 18270121343491661816 21623969 137 18334015016664671809 21703447 108 18042396933439433635 21716022 299 14978023955258553052 21781051 124 18188227480393576426 21781055 127 17845948385807911616 22149856 69 18263947509151631809 2215653 11 9295293832670240008 22224240 67 18342455997258528457 2260408 40 18120123674440402657 22956985 138 17751912520265963834 23559900 14 18048586023998833269 23572383 38 17967538974002041475 25019877 29 18271807968716609444 255183 313 18268424805802876728 3178227 256 18338801216223423072 4340502 62 18342459265870753644 4461854 278 18053683635591231571 50009960 94 17098311152796133522 5104073 3 18264207998475055025 5758199 1 18272936067372614561 59755656 520 18130785702712929508 6691757 9 17984386829513541338 7399639 24 18335419032625337093 > 576.88 15.77 5.05 1.29 13.89 6.43 0.23 -8.68 7.13 -7.43 -1.19 1.01 0.33 0.1 > 1264.911 > 306.3 > 2 5 10 $$$$