56928026 -OEChem-04252407103D 49 52 0 0 0 0 0 0 0999 V2000 -2.9439 2.2764 -0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -2.6428 0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -2.1473 -1.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 1.9839 -0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 3.8894 -0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 -0.6493 0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 2.1537 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 3.1555 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 2.6617 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 3.6419 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 0.8845 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 -0.3608 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 4.3879 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 1.1482 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 0.0216 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 -1.2623 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 -1.5145 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8396 0.2480 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 -2.3230 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7397 -0.8099 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 -2.0936 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -1.5292 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8293 -1.6972 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -2.0617 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2985 -1.4888 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -2.2179 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -1.6449 1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5425 -2.0095 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 1.2145 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 2.8689 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 2.9214 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 3.9542 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 1.8801 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 2.8605 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 4.5665 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 2.8980 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 4.6113 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 3.6692 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 5.3249 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 0.0699 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2301 1.2399 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 -3.3331 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8055 -0.6322 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9736 -2.9165 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -2.2236 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 -1.2246 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -2.5008 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -1.4873 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5987 -2.1318 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 6 40 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 56928026 > 0.8 > 1 2 7 4 5 3 6 > 38 1 -0.57 10 0.27 11 0.11 12 0.12 13 0.27 14 0.47 15 0.09 16 0.09 17 0.47 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.84 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 -0.54 7 0.37 8 0.37 9 0.27 > 5.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 6 11 12 14 15 16 17 rings 6 15 16 18 19 20 21 rings 6 23 24 25 26 27 28 rings 6 4 5 7 8 9 10 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0364A71A00000001 > 100.4715 > 50.772 > 10050765 1 18265895934145470883 10190108 129 17185325777311640379 10411042 1 18411140207896806494 1100329 8 18267592299645024305 11115154 58 17342622645743033037 11578080 2 17096900590624092853 11963148 33 17543627986594249747 12156800 1 15911953564070831528 12160290 23 17467660107730195820 12166972 35 17821734901374010406 12236239 1 17241048699693610186 12422481 6 18046320167000223536 12516196 113 18411699868042565546 12788726 201 18116716201447344650 13140716 1 18335990843918962987 13383668 262 16373269262493470234 133893 2 18118149032317256833 13540713 4 18115865369153759843 138480 1 18411420630975697284 14028597 1 17557730206176352385 140371 6 18198633142057967645 14790565 3 17259063991783324865 14955137 171 18272932708676202534 15419008 47 17988072280900240530 15927050 60 17836930366944508614 15961568 22 18411418398378563484 167882 2 18266459991213887517 17980427 23 17917158212639372985 18336668 15 18113624447838088756 19611394 137 18261682592460689834 20600515 1 18127418851805932684 20642791 13 18056759819652628777 20905425 154 18337964492153484276 21033648 29 17631432502111080395 21133665 82 17832993029377296580 22311459 1 18336546007154964891 22440779 20 16610053179928062115 2297311 6 18340775819296119662 23366157 5 18041844050683502117 23402539 116 18337105640412646910 23419403 2 18115566249470040871 23557571 272 18197503921978200086 23559900 14 18410287025870976659 3298306 158 18050574241938718220 335352 9 18335981979227692383 3411729 13 18192427687462329528 350125 39 18335706027315602189 469060 322 18196099845866459240 5104073 3 18265064686153891859 5385378 56 18124043587526806985 59755656 215 18191307293382008372 6669772 16 17983303917644902652 7364860 26 18340208612860906549 7399639 24 17986943060683289446 > 543.68 10.8 5.17 1.08 2.58 6.38 0.04 -9.51 -0.61 -4.8 -0.41 -1.03 -0.09 0.51 > 1193.639 > 291.1 > 2 5 10 $$$$