16682209 -OEChem-05102408093D 39 43 0 1 0 0 0 0 0999 V2000 -1.5686 -1.4902 0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 -0.9191 -0.1743 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -0.4118 -0.2728 N 0 0 1 0 0 0 0 0 0 0 0 0 1.6254 1.1289 -0.7077 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -2.2808 -0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0560 -0.9220 -0.9619 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9214 -2.3230 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 -0.1288 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -2.2321 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 -0.1651 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2492 -0.2514 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 1.1271 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 -0.4482 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 0.2721 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 2.1999 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 0.6356 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 1.9353 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 -0.6175 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 1.6473 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5006 -0.1320 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 2.1327 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7099 1.2430 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 -3.1161 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 -1.0211 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 -2.7216 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 -2.8341 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 -3.2306 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 -1.7183 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 -1.1938 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 0.4583 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -1.4569 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 3.2141 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4921 0.4622 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8025 2.7558 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 -1.6917 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 2.3511 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2140 -0.8245 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 3.2033 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5854 1.6211 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 16682209 > 0.6 > 1 15 10 5 25 23 11 24 22 8 6 2 18 12 7 17 13 16 4 21 9 20 3 19 14 > 30 1 -0.18 10 -0.15 11 0.41 12 0.23 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 3 -0.64 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 6 0.45 7 0.26 8 0.01 9 0.28 > 2.8 > 6 3 2 4 8 cation 5 1 3 5 6 9 rings 5 2 4 8 10 12 rings 5 2 5 6 7 8 rings 6 10 12 13 15 16 17 rings 6 14 18 19 20 21 22 rings > 22 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00FE8CE100000001 > 61.415 > 31.276 > 10 15 18187648032811596337 10411042 1 17619349810437195822 10692045 39 18340473475347650938 11069576 57 12606864491951342132 12236239 1 17846494824788383463 12403259 415 18114461167327723389 12403260 363 18192706958904442111 12596602 18 17023183863789874473 12633257 1 16877666794029910721 12892183 10 16443612515797281108 12895836 83 16845568742854243509 13103583 49 13046221624579802213 13544653 18 8935003697800674366 13631057 29 18058719356075549671 13685833 64 9367340453699255293 13785724 45 17907858406222949066 13914758 101 15769786719674326050 14251764 30 13407062662203822152 14341114 328 18343303665257980509 14466204 15 18412258432945193240 14951699 99 18124022697312983216 15081414 286 18340488876783758924 15183329 4 9655304705340358939 15188451 53 16298677191580406691 15209294 21 18409448094093025679 15238133 3 18335145301928432684 15295992 7 18270397333736625936 15475509 35 16516240713821630410 15475509 8 18340500989208563132 17857418 61 8935006962176435212 18222031 100 8214145140162627796 19377110 9 18341043095327149475 193927 3 11891333106239436177 19784866 240 11025797578998298143 19784866 9 18412822469524677746 20374829 77 10231759972189849661 20567600 254 18261101972620772357 20739085 24 18186805742844207628 21033648 29 18129933615788014600 21065199 12 18262243210145842837 21452121 103 18337954493474861067 21637258 2 12829482675286764192 21756936 100 18201150061412460126 21859007 373 17025141927212235069 22950370 63 8790890695878866331 23559900 14 18269838601362610783 2838139 119 17917983992900656232 2916195 48 18272646878639778577 335352 9 18410854357334592406 351380 3 11746937594359645257 3680242 22 18410013195814850976 38570 142 17097801173127839884 392239 28 18262815067977487713 4259306 186 9151176449849706528 4340502 62 18334021575396068755 465052 167 11386371426052726017 474 4 18411418388823024507 5104073 3 18261682454978765243 5385378 56 18410855430812919018 58807428 26 17894344484197519426 633830 44 18342172245833009407 636775 72 17695900417535845232 7808743 9 18341609381757600681 7970288 3 8069763883353807928 79837 15 18114747160632064115 8272917 22 18272090466154284446 960060 61 11312052166697897128 > 431.94 13.07 2.49 0.96 5.17 0.23 -0.02 -8.52 3.93 -0.68 0.24 0.28 0.09 -0.01 > 971.525 > 231 > 2 5 10 $$$$