44142140 -OEChem-06191311123D 42 46 0 0 0 0 0 0 0999 V2000 3.8118 -2.9993 -1.0090 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 1.1370 1.4543 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2422 -1.1275 0.2353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 0.7105 1.3258 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 3.1732 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 2.3381 -1.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 3.8527 -1.1608 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 3.3379 -1.7692 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -1.7057 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -1.4345 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8096 -0.9595 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -0.9117 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 -1.5696 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -1.9434 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -0.6642 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 -2.8323 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 -1.6818 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -0.4028 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 0.2223 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 -0.6411 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 -1.5098 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 0.4890 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 0.0132 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -1.2483 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6749 0.7505 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 2.2530 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5923 -0.1183 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 3.4725 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -2.5449 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -0.2598 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 -3.5731 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 -2.0856 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 0.2005 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4416 -2.3951 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 1.1763 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1403 0.4261 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8568 -1.9245 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0253 1.6303 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6567 0.0852 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 3.8505 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 4.2300 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 2.5576 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 13 1 0 0 0 0 3 23 2 0 0 0 0 4 19 2 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 26 2 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 34 1 0 0 0 0 22 25 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 27 2 0 0 0 0 24 37 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 44142140 > 0.8 > 1 4 10 12 9 8 11 2 3 7 6 5 > 35 1 -0.08 10 0.05 13 0.3 14 -0.15 15 -0.15 16 -0.11 17 -0.15 18 -0.15 19 0.41 2 -0.16 21 -0.15 22 -0.15 23 0.47 24 -0.15 25 -0.15 26 0.24 27 -0.15 28 0.26 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 39 0.15 4 -0.62 5 0.31 6 -0.34 7 -0.42 9 -0.05 > 4 > 8 1 4 acceptor 3 3 4 23 cation 3 5 6 26 cation 5 1 9 11 13 16 rings 5 5 6 7 8 26 rings 6 10 12 14 15 17 18 rings 6 20 21 22 24 25 27 rings 6 3 4 11 13 19 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A18E3C00000001 > 74.0895 > 40.679 > 10006869 2 17904190439610603929 10483366 6 18263946474143842980 10688039 33 18188489077750081396 10906281 52 18336277824605754120 10937287 8 17398959756711152557 11421498 54 16298658378716626248 11582403 64 15261978639626970944 11646440 116 18410016528846284939 12156800 1 17695944066285427277 12166972 35 18272089422413538401 12236239 1 16917064460301330959 12293681 4 18334301954649769115 12422481 6 18057893446026399761 12617007 42 18333449863329548792 12633257 1 18041550451087955123 13402501 40 18410851044959830001 13540713 4 17840577108197293174 13965767 371 17913738804781844410 14028597 1 17822560596041169570 140371 6 18410303505338575658 14170010 4 18413670223281564179 14341114 176 18273218586643686355 14790565 3 17979357783145085976 14955137 171 18341612658902036886 15081414 286 18412261727047647060 15131766 46 15121223426774601538 15210252 30 18187379739521949668 15238133 3 18334303062582298637 15420108 30 17767665519788552792 15840311 113 17775011137887869441 1601671 61 18412825806888326874 17357779 13 18269259197678907980 1813 80 18259987045975673380 18785283 64 18116440430070937285 20600515 1 17749118776540070222 20739085 24 18337106869179442744 21033648 144 17899963130739440973 21033648 29 17988343898367590699 21285901 2 18270122305954394750 21304253 335 17988929959286830385 21641784 216 18190199909738205212 21860390 5 18340211876956904903 23559900 14 18341607153461371627 23569943 247 18048038463473637571 24771293 8 18342451573626583080 24893992 56 18260267426964695577 3052486 1 18116998780088186056 3411729 13 17751366294540380380 4073 2 18411139168895120411 4144715 1 18270975561685648227 469060 322 17241901877893289557 474 4 18337106878001167779 508706 21 18114731652285256141 513532 50 17845946224716214020 5283268 108 18408603626260888180 67856867 119 18270678792287659199 70251023 43 18055644906278300670 8509985 295 18334293201358524733 9777508 108 17763461712440511880 9971528 1 18412827971246239759 9981440 41 17547004586691380033 > 554.04 12.08 4 1.31 14.28 3.81 0.14 -5.21 -2.02 -2.63 1.45 -0.56 0.55 0.07 > 1214.953 > 301 > 2 5 10 $$$$