68279343 -OEChem-04242419583D 38 41 0 0 0 0 0 0 0999 V2000 3.8023 -1.4600 0.4125 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -0.2326 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 0.7476 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -1.1502 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 -0.5165 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 -0.0733 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0252 1.0172 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 -0.9885 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 -0.3757 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6398 -0.9240 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 -2.5377 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 0.0765 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -2.3760 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -3.1505 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1983 0.0414 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 2.2654 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 1.2878 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0325 2.3867 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2832 0.4701 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2691 0.6127 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3217 1.4002 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3077 1.5428 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8338 1.9366 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 0.7072 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 -1.6067 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7350 -1.4959 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 -3.1957 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2938 -2.9205 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 -4.2306 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 -0.8123 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 3.1305 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 1.3982 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 3.3483 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8912 0.0614 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 0.3162 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7311 1.7072 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7062 1.9609 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6421 2.6610 0.1583 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 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 4 11 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 68279343 > 0.6 > 1 55 35 67 36 43 52 57 62 53 26 63 69 20 48 60 65 47 18 59 41 64 27 15 68 66 56 9 61 37 40 50 31 71 34 16 38 54 25 19 42 17 44 24 73 72 29 46 5 45 70 12 74 23 39 33 75 28 13 11 32 7 30 51 14 21 22 10 6 58 3 4 49 2 8 > 36 1 -0.08 10 0.42 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.05 5 0.33 6 0.04 7 0.23 8 0.08 9 -0.15 > 4 > 6 1 2 acceptor 1 3 acceptor 5 1 3 5 6 7 rings 6 12 19 20 21 22 23 rings 6 4 8 9 11 13 14 rings 6 6 7 15 16 17 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0411DC2F00000001 > 69.3672 > 30.52 > 10 15 18040721372582243929 10050765 1 18411138039092101911 10209105 3 18194399993387730762 10319926 262 16732996314396730211 10411042 1 17689997839474890338 10554248 39 18271236132349511646 10622 236 11310683197808271628 12107183 9 18336255757502274114 12293681 160 17846782909788478059 12403259 118 17750243654487172351 12422481 6 17385723608186517317 12623949 98 12180107745707042000 13167372 99 18410573972683579648 13248334 5 18123190099905392127 13540713 4 18268452224590388319 13631057 29 18200584926371120991 13668630 136 11095878268415277805 13685833 64 9295286149004720405 13690498 29 17273403101379122799 13782708 43 11819261274796450008 13785724 45 17977096861042598850 14020679 6 17168710854765321720 14211702 104 8574446347473544480 14251764 30 9727630601120633961 14790565 3 18411420630732896317 15183329 4 18273495675915443017 15188451 53 14707219855143863969 15238133 3 17603875528673728790 15348495 7 17095814307759721881 17780758 139 12468630622031999287 18222031 100 8790600369243843983 18335252 114 18341605989076464732 20157964 124 18412545379599183118 20281389 69 18260266347973160669 20526848 3 18342178860351631121 20554085 129 17703493451241250490 20621476 66 18411983580723104474 20715895 44 18412545427297211624 21033648 29 18339070609947350768 21033650 10 15051745153418184099 21150785 3 17632289091211007477 21236236 1 18339359785848304807 21298829 104 18413108363965382600 21421861 104 17895457173781706066 21585482 111 18192435178060211581 21774942 28 17488751077588208424 22224240 67 18186803574223287475 22288116 15 17274812610818502981 270888 7 18411699906533182245 2748736 6 18413100671604842737 2767999 5 18343861113110382433 2838139 119 18408878551212038685 2916195 48 18113901542354196019 312425 54 16370443358421768465 328310 630 18342179968780422865 335352 9 18411136931881070022 3472631 163 18343303695164438030 351380 3 8070026657825854209 397830 11 18041293127129367435 4073 2 17968100866808354930 4340502 62 16732701640938104962 445580 204 17917997156785423848 44880568 143 14405185054022289643 465052 167 10665228142363834504 50009960 94 10950400729825802420 504843 32 18271522087452469855 5104073 3 18113616815402109850 5364581 5 17532106062575381485 5385378 56 18336264548846622050 543368 44 18202002106511458169 5470011 282 12535342419814526408 59682541 52 16845023320809934014 6327066 14 18411416236896716485 6328613 192 18341332283627358480 636775 72 18053377997059649808 6608658 132 16988850432560507457 77188 2 17473825026483919823 7970288 3 8790887363216996377 999808 66 11239710920968867701 > 466.33 19.96 2.85 0.91 8.33 1.02 0.07 -18.09 1.49 -1.12 -0.28 1.35 -0.25 -0.45 > 1023.103 > 252.7 > 2 5 10 $$$$