40469504 -OEChem-05052411023D 61 64 0 1 0 0 0 0 0999 V2000 2.3300 -0.4180 1.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 -2.9905 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 -1.4109 -0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -0.4064 -0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1260 0.8970 1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.4092 0.2732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -0.1730 -0.2063 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0255 0.8291 0.5158 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4378 0.8310 0.0582 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9204 -0.5778 -0.4071 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2885 0.1573 0.5125 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 -1.6070 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -0.6374 -0.3518 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1130 -1.6917 0.3002 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8145 2.1362 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 1.6956 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 1.8897 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 0.1117 -1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 0.7451 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 1.5832 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 -1.0059 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 -1.6527 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.3750 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5306 -0.8832 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 1.2394 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 0.4582 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 0.4312 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1334 0.2111 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2404 -0.7956 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 0.5100 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 1.0919 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 -0.6839 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 -2.1330 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 -2.2188 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 -1.6221 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 2.7731 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 2.7184 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 2.1975 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 2.0204 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 1.9850 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 2.8687 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 1.0915 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 0.0860 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 -0.6337 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 1.0370 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 2.5251 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 -0.3537 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 -2.0311 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8007 -2.6826 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5875 -1.4802 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 -1.5877 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -1.3716 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 -0.9992 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0433 -1.6651 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 -3.6392 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5724 2.2266 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 0.9136 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 1.1819 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1326 -1.5325 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2022 -0.2887 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2225 -1.2829 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 40469504 > 0.8 > 1 3 15 9 2 14 6 4 7 5 12 10 13 11 8 > 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 > 5.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > 29 > 7 > 0 > 0 > 0 > 0 > 1 > 10 > 0269840000000001 > 103.8786 > 55.945 > 10 15 18259984899262184576 10165383 225 18342459219295903081 10906281 52 18059873773910563740 11135926 11 18271516512536914070 11315181 36 9079111176616001207 11524674 6 17775283880595388886 11578080 2 17129567197323780402 12035758 1 18413108381070730026 12104220 1 17988931050045227584 12166972 35 14851609894929611934 12236239 1 16877942715708794908 12403259 415 18336817645912957581 12633257 1 18272086123994783577 12788726 201 18200308810453013592 13140716 1 18192715759482439555 13224815 77 18259979397319167237 13402501 40 18411984649996011407 13583140 156 16733526309092404367 13726171 33 18115585916163264065 13914758 101 14189582914169335418 14251764 18 18343300387739036830 14790565 3 18409175415315494725 14856354 85 18060422438776528221 15131766 46 13828405521368346706 15183329 4 18335410262866425798 15849732 13 17603587421987944694 15927050 60 18407755950104986498 18608769 82 18335142016114764891 21033648 29 18338782469049833001 21267235 1 18113341924551760193 21521721 280 18131348648856823176 21792961 116 18337104562976709500 23402539 116 18201715167307478223 23559900 14 18271796982533442720 3178227 256 18335149686810155425 335352 9 18341893008745093781 34797466 226 18411992369017652476 350125 39 18409451392422693649 3633792 109 13182475309012856885 4093350 32 16629970927922834758 4325135 7 13406794432362673153 4340502 62 17385443211563141074 5104073 3 18115583730024027472 5265222 85 18262808483682080150 59755656 215 18341333314909886134 6328613 192 18272091642827708488 6669772 16 18202005378401650806 7226269 152 18272932717271503128 > 561.59 17.33 2.03 1.24 23.17 0.3 0.15 -0.71 -2.88 -1.05 0.18 -1.05 -0.05 0.57 > 1200.291 > 307.3 > 2 5 10 $$$$