15629188 -OEChem-04262401033D 39 42 0 0 0 0 0 0 0999 V2000 -2.5810 -1.5780 0.0390 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 0.0257 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 1.0005 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7563 0.0741 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 1.0594 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9767 -1.2284 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.2998 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.9828 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 0.0038 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 1.1184 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 -1.1342 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 -0.0413 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 1.0960 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 -1.1565 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 -0.0642 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -0.7673 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 0.6135 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3960 -1.3138 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 1.4756 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4848 -0.4386 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2929 0.9383 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 0.5097 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7388 -0.1243 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9243 0.6650 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5273 2.0103 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5128 -1.9147 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 -1.7153 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0434 1.9296 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 1.8469 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 -0.6354 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0357 -1.9403 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 2.0166 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -2.0079 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 1.9750 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 -2.0605 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5535 -2.3878 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 2.5528 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4944 -0.8410 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1518 1.6036 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 15 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 15629188 > 0.6 > 1 6 3 4 5 2 > 26 1 -0.08 10 -0.15 11 -0.15 12 0.05 13 -0.15 14 -0.15 15 0.33 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 7 0.37 8 0.37 9 0.1 > 3.2 > 6 1 2 cation 1 3 acceptor 5 1 3 15 16 17 rings 6 16 17 18 19 20 21 rings 6 2 4 5 6 7 8 rings 6 9 10 11 12 13 14 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00EE7B8400000001 > 61.0707 > 30.519 > 10 15 18186801421954185304 10411042 1 18050005799751370947 10638233 991 15936419948251022492 10968037 39 18408604769070238167 11315181 36 18131072641194015193 11524674 6 16917348143054555271 11719270 70 18060135410750456342 12091667 2 18411138048234742115 12166972 35 18410295834511868808 12236239 1 18413107264279025351 12516196 113 18201718461647965256 12616971 3 16732986465599091494 13288520 33 18411983568455251207 13533116 47 13901919865080764436 13862211 1 18186800266787064202 1420 363 18408888442416167571 14251764 18 18260828215942918096 14251764 46 18411417310591067361 14933364 13 18413953888338096360 15183329 4 18410856533896548170 15196674 1 18409730672633679607 15849732 13 18342175578695677285 17844677 252 18343590637339500344 18681886 176 18340482356748596753 19141452 34 18341048609563926542 19489759 90 18407478864878997297 200 152 18272932730762845315 20281389 69 18334856108357342624 20612939 158 17530973526326680900 20681677 155 18407757053704976091 21130935 74 18342459235569249018 21150785 3 16200426996431726069 21267235 1 18334864939548380123 21315763 28 18412824694059280459 21709351 56 18187078477662450941 220451 1 15936127473678508466 22224240 67 13912325711502842232 23035841 295 18335701628472239819 23402539 116 18272085011519048453 23536379 177 18273215287601939594 23559900 14 18342169020834861273 23569943 247 17898288295416259770 300161 21 18186795860277127987 3004659 81 18334860507136693502 335352 9 18335421287366765663 34797466 226 17203335537319012196 3545911 37 18410293601106989675 4073 2 18115311197744519274 4214541 1 18409730664703231965 4340502 62 16415481545619300662 4463277 17 18410292510180021732 5104073 3 18261958445034410115 542803 24 15698284412661184275 59755656 215 18408325458298511622 59755656 520 17312819398796114379 67856867 119 18263083378352623133 > 426.06 18.33 1.58 0.71 3.32 0.06 0 -0.94 -0.1 -0.33 -0.01 0.36 0.01 0.49 > 921.618 > 234.7 > 2 5 10 $$$$