129762283 -OEChem-12171808073D 51 52 0 0 0 0 0 0 0999 V2000 5.1918 2.9269 -1.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0742 3.0941 1.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 0.0639 1.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 -2.3205 0.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 -2.6147 -0.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -0.9026 -1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 1.5045 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8425 3.5698 -0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 -2.1182 1.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 -4.1511 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 -0.1513 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 -0.1282 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -3.2072 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -1.4703 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 -0.7100 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 -3.1415 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 -2.3814 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -1.7833 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 -1.8616 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 0.8613 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 1.1375 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 -0.8417 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 0.0877 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1108 1.6898 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 2.1130 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2679 0.9763 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 2.3519 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1719 -0.2894 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 1.3392 -1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 2.7680 2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 3.5890 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 -4.2521 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -2.9069 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 0.6189 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 1.6463 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -0.6918 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8653 -1.8266 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2242 1.5118 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 -0.8555 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -0.3345 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -3.1701 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 -0.0558 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -3.4849 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 3.5502 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 0.8703 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 4.5580 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 3.7969 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 3.6627 3.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 2.5304 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 3.0430 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5486 1.9778 3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 31 1 0 0 0 0 2 25 1 0 0 0 0 2 30 1 0 0 0 0 3 15 1 0 0 0 0 3 40 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 19 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 7 26 1 0 0 0 0 7 45 1 0 0 0 0 8 27 1 0 0 0 0 8 44 1 0 0 0 0 9 17 2 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 20 2 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 20 25 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 28 2 0 0 0 0 22 37 1 0 0 0 0 23 29 2 0 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 39 1 0 0 0 0 29 38 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 51 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 50 1 0 0 0 0 M END > 129762283 > 1.2 > 7 59 44 53 28 43 54 61 26 64 25 67 69 18 57 3 33 68 66 30 62 1 17 5 63 50 16 41 36 19 51 65 42 8 46 24 11 39 15 9 27 4 2 45 29 60 37 6 13 56 12 32 14 34 21 38 52 31 23 70 55 47 10 35 71 58 40 22 20 49 48 > 43 1 -0.36 10 -0.57 11 0.03 12 0.03 13 0.12 14 0.05 15 0.05 16 0.49 17 0.49 18 0.09 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.53 30 0.28 31 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.45 41 0.45 42 0.45 43 0.45 44 0.45 45 0.45 5 -0.53 6 -0.53 7 -0.53 8 -0.53 9 -0.57 > 8 > 13 1 1 acceptor 1 10 acceptor 1 13 anion 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 6 11 20 23 25 27 29 rings 6 12 21 22 24 26 28 rings > 31 > 0 > 0 > 2 > 0 > 0 > 1 > 999 > 07BC03EB00000007 > 107.5936 > 65.975 > 100830 2 18339376205165619904 10670039 82 18272366481673336024 11273773 38 18409727335450047541 12107183 9 18263349331839993074 12422481 6 17240761778861139372 13103583 49 11674882156426863691 13690498 29 17771622626997004350 13885169 86 18334860523625856093 14251757 5 18271807981353499737 14251764 75 18339366249763074697 14347329 18 18341887480916514418 14429114 114 17977383060198036996 14790565 3 18335702784161307884 14840074 17 17967534553694983357 14931854 50 17917139490977578553 14932702 115 18130792321068109696 15064981 113 17703801323297218582 15198563 99 17984403390897801831 15274700 147 16309955109332277116 15406563 228 18336833099596185380 18608769 82 18339643447300907891 19053607 189 18195229037016297665 20715895 44 18411416190322248734 21033648 144 18188765034179224207 21033650 10 18193015909372884574 21458453 9 14129633240976522788 22122407 14 18187087308072915840 245318 6 18188504530952846141 2748736 6 18338786836682945516 2838139 119 18410848876001715838 4015057 19 13901616502423984746 4144715 1 18260838132923113538 5372103 7 17606095335751053581 57724786 102 18190732051232335055 6034566 193 18410865343555136145 6201320 77 13110103418269756117 6299153 45 18263918861582597994 6608658 132 17988627576805124117 6700243 42 17339035204908467334 7288768 16 18040996250120533587 7808743 9 18410005559368422243 > 579.27 17.1 4.94 1.43 12.59 0.16 -0.49 -15.62 2.8 -3.2 0.47 -1.18 -0.9 -2.25 > 1238.474 > 319 > 2 5 10 $$$$