288873 -OEChem-05072412483D 47 50 0 1 0 0 0 0 0999 V2000 1.1555 -0.3462 2.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -1.2096 -0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -0.0536 0.4500 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0658 -1.3556 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 -2.4288 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8317 -2.5311 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -3.6395 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0357 -3.8267 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 0.0368 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 1.2477 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -0.1161 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 0.2715 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 2.2670 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 1.3705 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 -0.0330 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 0.2072 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 0.3573 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 3.4601 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 2.5637 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8449 -0.1827 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 0.2902 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 3.6085 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 -0.0968 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 0.1391 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 -0.2049 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 -0.4788 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9688 -1.5213 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 -2.6274 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -2.3643 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0498 -2.3210 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 -2.6493 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -4.5427 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 -3.5089 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9667 -4.1277 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 -4.6320 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 0.3789 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 2.1620 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 0.5893 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 0.5395 -2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 4.2738 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 2.6819 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -0.3681 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5746 0.4741 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6999 4.5381 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 0.3453 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 -0.2143 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 0.2057 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 288873 > 0.8 > 1 5 2 6 4 7 3 > 31 1 -0.53 10 -0.14 11 0.08 12 -0.15 13 -0.15 14 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 0.56 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 46 0.15 47 0.15 5 0.27 9 -0.14 > 4.2 > 6 1 1 donor 1 2 cation 6 10 13 14 18 19 22 rings 6 15 16 20 21 23 24 rings 6 2 4 5 6 7 8 rings 6 9 11 12 15 16 17 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0004686900000001 > 73.5725 > 30.475 > 10319926 262 18270943701807638098 11056379 131 18411708707290599494 11135926 11 15647058136982235434 11640471 11 17968660397777767608 11833330 49 18338237192722752025 12107183 9 17973998463086605530 121448 382 18200586987195390613 12160290 23 18191895412164998251 12173636 292 18268430135746742253 12236239 1 17821447971324304306 12500047 106 18340205194256635198 12553582 1 18193557989589707915 12714826 92 18130511928380608122 12788726 201 18262527016641416402 13004483 165 18194966468210894903 13140716 1 18193844975072418731 13583140 156 17989193851189670482 13899415 180 17911786179310190479 13955234 65 17258515344550690377 13965767 371 17609782993648544324 14178342 30 18409443674967680598 15042514 8 18337680818728738595 15219462 58 17982129501581385778 15439362 3 17762619495355074588 15463212 79 18260263023526055720 16752209 62 18335688464772179715 1813 80 17981615071763022807 20511986 3 17604133870672213908 20600515 1 17843141443584291531 21033650 10 18191048792954997030 21285901 2 18058750094649955143 21304303 282 18122880093903000597 2132832 1 18115302431420804180 22907989 373 18411140268263394829 23419403 2 17416107607213848953 23557571 272 18272937132619260908 23559900 14 18268704081835531088 23598288 3 18187652392240188827 25147074 1 17821728351928288972 266924 1 17895462674632615635 283562 15 18334574693526128659 3091708 16 9201405448590157539 4409770 3 18409440397986696823 469060 322 18338815441962034273 5486654 2 18339357471203596317 59755656 520 17985565371927468441 633830 44 13470412231740191280 6442390 28 17983602735725609945 7164475 11 18335986466798720470 7471813 234 18043529628010737076 81228 2 18269011919363735291 84936 182 17551790322430540401 9862522 239 17604987005490022196 9981440 41 17631155399526731430 > 483.06 8.83 4.18 1.47 11.19 0.99 -0.02 -0.37 0.43 -8.94 0 1.01 -0.4 -0.24 > 1063.83 > 259.7 > 2 5 10 $$$$