5761 -OEChem-04262423073D 49 52 0 1 0 0 0 0 0999 V2000 2.4802 1.6091 1.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 -2.2418 0.4751 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.1983 -0.2437 0.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 0.4702 -0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 -1.3851 0.5912 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6067 0.0201 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -2.1699 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 -0.2866 -0.2462 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6814 -1.4473 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -1.2547 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 0.8415 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0277 0.1264 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 0.4819 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 0.7466 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 -2.9739 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 0.6842 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5736 -1.4628 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 2.2203 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 2.1182 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 2.8404 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 1.3378 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -0.6392 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8541 0.8463 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5924 -0.2378 -2.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -1.1669 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -2.9890 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 -2.6039 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 -0.6596 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -2.1019 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -1.0642 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 1.4409 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -3.7795 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 -3.4714 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -2.3344 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1544 -2.3592 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 2.8397 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1978 -0.0995 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3619 2.6073 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2646 3.9129 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 1.4046 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 2.3457 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -0.9446 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 -1.5218 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 0.8028 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -0.1572 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6467 1.5190 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 0.1092 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3016 0.5742 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 -1.0876 -3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 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 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 5761 > 0.8 > 1 7 4 2 6 5 3 > 27 1 -0.57 10 -0.18 11 0.03 13 -0.29 14 -0.15 15 0.27 16 0.57 17 -0.3 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 0.3 22 0.3 3 0.03 31 0.15 35 0.15 36 0.15 37 0.27 38 0.15 39 0.15 4 -0.66 5 0.41 6 -0.17 7 0.18 8 0.2 9 0.27 > 4.8 > 8 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 5 3 10 12 14 17 rings 6 11 12 14 18 19 20 rings 6 2 5 6 8 9 13 rings 6 5 6 7 10 11 12 rings > 24 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0000168100000001 > 60.2396 > 40.839 > 10319926 262 18338498812782968456 10411042 1 17688029030238924227 10498660 4 18335701598555415181 10616163 171 18408325480115908047 10646746 165 18409731738070444756 10670039 82 18114475482891623124 11578080 2 16734939031031179575 12107183 9 17611167283361891936 12236239 1 17240478135142389936 12390115 104 18269287768165708529 12403259 415 18343869909293062272 12422481 6 17897426325749587282 12596602 18 16443348731675071881 12616971 3 16515685537553136148 12633257 1 16008749117529612344 12788726 201 17027429207482272762 12838862 33 18335684050194678477 12916748 109 18408888459954570578 13140716 1 18046917249527555657 13402501 40 18342174487874541744 14223421 5 18337953364452051311 14251757 17 18202289074250018120 14466204 15 18409157810402603112 15042514 8 18191869148366916427 15131766 46 15504084378254617174 15196674 1 18335981974131059899 17349148 13 17458349658009220127 17844677 252 18411989065581438480 17980427 23 17749394784049702701 1813 80 16154258418136666994 20510252 161 18412263905181440545 20645477 56 18129941299315526130 20645477 70 17131844140456206470 21033648 29 18131056156619286864 21267235 1 18334869350485191299 21279426 13 18340489937703666166 21315764 268 18335409219079012344 22122407 14 15285363916066679557 22182313 1 18267327398630597735 22393880 68 18339929195062819694 23366157 5 17678742219711724426 23402539 116 18337945800724655303 23557571 272 18340499901653272597 23559900 14 17980475659562253227 2916195 48 18201146750441321296 3004659 81 18261683567692403286 3298306 158 18271813367548996526 34934 24 18335695010766159757 350125 39 18408887321440142441 474 4 17385734572947807775 495365 180 17632290173637932054 4990 188 18201445744399442310 5104073 3 18262238803182447795 5265222 85 18266750254716851702 59755656 215 18408886222603936479 6669772 16 17918274247444752270 9709674 26 18339080363981765799 9981440 41 18187364320420896579 > 473.1 11.85 2.76 1.17 7.8 0.29 0.34 -4.33 -0.66 -2.15 0.11 2.16 0 1.41 > 1029.236 > 258.4 > 2 5 10 $$$$