56846690 -OEChem-04192412443D 50 53 0 0 0 0 0 0 0999 V2000 -4.5079 2.3167 -0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5887 0.5110 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6631 -0.9927 -0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 -0.8367 -0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -1.2844 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 -1.0401 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 -0.6415 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -1.5540 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 -1.1633 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -0.8006 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -0.9120 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 0.5504 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 -1.7071 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 0.3141 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 -2.0906 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2497 0.9951 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0162 -1.2624 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 0.3054 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 0.0887 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 1.5251 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 -1.9990 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8073 1.5237 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 2.7289 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 2.7278 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 3.1763 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5967 -0.4790 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -2.3698 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 -1.5331 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 0.0311 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 0.4500 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -0.8473 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 -2.6494 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -1.2699 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 -0.6186 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 -2.2248 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 1.2159 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 -2.7627 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -3.0583 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7755 -2.0223 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 1.5586 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 -2.8871 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 1.5499 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 3.6628 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 3.6626 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 4.1884 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 2.9184 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7539 3.2096 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5640 0.0321 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5274 -0.9347 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5911 -1.2248 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 18 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 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 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 56846690 > 0.8 > 1 44 31 20 28 45 29 30 49 12 7 8 34 10 22 24 46 36 16 50 11 6 47 57 56 55 38 26 9 33 32 27 41 23 52 21 13 25 48 51 53 35 42 4 17 54 14 37 43 40 5 39 19 3 18 2 15 > 32 1 -0.36 10 -0.14 11 0.1 12 -0.15 13 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.31 19 0.08 2 -0.36 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 3 -0.84 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.14 8 0.37 9 0.37 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 6 10 12 13 16 17 19 rings 6 14 18 20 22 23 24 rings 6 3 5 6 7 8 9 rings 6 4 11 14 15 18 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0363696200000001 > 110.6639 > 40.633 > 10411042 1 18051978022853172694 10595046 47 18413386566118744551 11101153 10 18411698799265641469 11595378 159 16950550056781071037 11991303 11 17489583506658924239 12107183 9 17613147469185477499 12107698 1 18410009909921892537 12166972 35 18409172103563296156 12236239 1 17917993905859177230 12403259 415 17967806137340541879 12596602 18 16009039439749049673 12788726 201 17060351716337256512 12925494 130 18267297634797704901 13167372 99 18272093759840065665 13402501 40 18410572902957531177 13533116 47 17458336395219341347 13785724 45 17909834228676201686 13911987 19 17275112772612692975 14251764 38 18342182124353092520 14341114 176 18408045112845042967 14739800 52 18188194455651683360 14933364 13 18410577292598210899 15183329 4 18342181059337807704 15196674 1 18410573985420755820 15419008 145 18189038842813677080 15961568 22 18335139821202263285 16989378 47 16628865897852921406 17844677 252 18411706452068726547 18335252 114 18272364269775955437 19611394 137 18043542809946130107 20157964 124 18342178877684500434 20281389 69 18334294253957769627 20721686 56 18335703871125754393 21033648 29 18267296707120731432 21279426 13 18337953377147426204 21315763 129 18410291385183615230 21315764 268 18335699416759391325 21641784 216 16773532000434223656 221357 26 18411980251933819001 22956985 138 14420067966285568762 23522609 53 17560258997838282761 23559900 14 18197779890712268238 23569914 2 17688818268981561868 23569943 247 16445587131328451466 249057 3 18272090487877326582 2747138 104 17895208714118255969 2838139 119 18412255147199999884 335352 9 18412830192751777270 34797466 226 18131077025722719199 397830 11 18043262421142548931 4073 2 18041847327997263666 4144715 1 18336275552093781531 4325135 7 18272932735147658943 46194498 28 18272375234843189214 5104073 3 18260550008708495595 54446538 1 18410854343547571097 > 513.37 17.46 2.92 0.88 11.38 2.18 -0.02 4.05 -0.3 -1.91 0.26 -0.01 -0.22 1.03 > 1119.619 > 277.7 > 2 5 10 $$$$