646510 -OEChem-04252414493D 61 66 0 0 0 0 0 0 0999 V2000 -2.9527 2.6882 -0.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 1.2596 0.0887 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 0.4868 -0.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 -0.1203 0.7073 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 0.0729 -1.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 0.4584 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0126 -0.1767 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6497 -1.2102 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1998 -1.8436 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 0.9653 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 -0.0642 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 -0.6943 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0409 -0.6926 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5940 -1.3230 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 -2.3506 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5786 1.5737 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 2.2814 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 -0.0374 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 1.7897 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 -0.5500 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 0.1621 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 -0.4071 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -0.2798 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -0.1180 2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -0.7562 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9693 -0.5110 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 1.2421 2.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 -0.9825 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 -0.8628 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0062 0.1886 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 -1.5758 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 -2.6596 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9844 1.3542 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2967 1.7976 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9813 0.7634 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7233 -0.3661 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 -1.1265 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 -0.3131 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3548 0.1108 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7811 -1.4964 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3264 -2.1377 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5864 -0.9731 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 -2.7391 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9476 -3.1832 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 3.2135 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 2.4896 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 0.1510 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -0.8653 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 1.6849 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 2.5316 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -1.4616 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -0.8157 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -0.4417 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -0.8724 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 -0.8478 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 -0.4204 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 1.5595 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 1.2055 3.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 2.0079 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 -1.2562 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0441 -1.0449 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 24 1 0 0 0 0 5 21 2 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 646510 > 0.8 > 1 10 7 3 9 4 2 8 6 5 > 23 1 -0.57 16 0.57 17 0.3 18 0.3 19 0.37 2 -0.66 20 0.37 21 0.27 22 -0.15 23 0.23 24 0.26 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.82 4 0.05 5 -0.57 55 0.15 56 0.15 6 0.06 60 0.15 61 0.15 > 6.4 > 9 1 1 acceptor 4 3 4 5 21 cation 5 4 5 21 22 23 rings 6 2 3 17 18 19 20 rings 6 22 23 25 26 28 29 rings 6 6 7 8 10 11 13 rings 6 6 7 9 10 12 14 rings 6 6 8 9 11 12 15 rings 6 7 8 9 13 14 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009DD6E00000001 > 96.7724 > 58.327 > 10 15 12823295710625354231 11045977 3 17561359599707009355 11135926 11 17749383733246796043 11315181 36 17676211277525685981 11524674 6 17275384305009393055 11545043 162 18201996608146379912 11963148 33 18408881841448241830 12166972 35 17385732417211985452 12236239 1 17530967964744633796 12516196 113 18411138039323229492 12553582 1 18334573577482912811 12633257 1 16128653072161918972 12760667 363 18410856573178845325 12788726 201 17895468125294539985 13288520 33 18334017194471254909 13668630 136 17385444310642375338 13673619 4 18060422400491197736 13782708 43 18130787833264881230 14068700 675 18410011048173239429 14251764 18 13182733745188593844 14341114 176 16128377073437302632 14849402 71 14907601459675793402 14856354 85 18333736836017853631 14950920 106 16200151036346134403 15021287 119 15051728681690686856 15183329 4 15430031058852947256 15188451 53 17346310562059800551 15274700 147 11972477275203440582 15348495 7 17274536632667045275 15352257 5 18131356267807442798 1577012 14 17676492692789715812 15788980 27 18410011057079054781 15880784 105 17346312756577052683 16992828 155 16517366557604365605 16993438 75 14978850757515525827 17138139 8 17386564807300953802 17349148 13 18113621187572704224 17686467 74 18260829320166920292 17780758 139 17489874838780185163 17844677 252 18272933821305354208 17857418 61 18333448733679296802 18222031 100 18409442609209077716 18681886 176 18040436624735088408 18927931 339 18410014334276414287 20281389 69 10952048940382660030 20511986 3 17168134642121545476 21033648 29 17632280242782169705 21150785 3 15864076489753647022 21267235 1 18334300898878863955 21623969 137 16486976181082295550 22061861 79 15864069862671947714 22393880 68 15719396178481390192 2303208 19 17846785070742187230 23035841 295 18409451379590195015 23081809 10 17749113249597408108 23198884 109 14923944553023405719 23516275 137 17024321720843147547 23522609 53 18119846618226092108 23559900 14 18042405892699267997 23569943 247 15122402996160076494 249057 3 18261392222643651661 2838139 119 12179845030667262846 3004659 81 17531243976159135353 312425 54 17131562673421168039 335352 9 18334856105122600965 3383291 50 18272088357695282791 3411729 13 18193832872372160384 351380 3 18186802491295189419 392239 28 16558755650007292531 397830 11 17559942368248129770 4015057 19 16298684853380712548 4073 2 16773790446403265910 4098825 35 15213010528010753213 484985 159 17822589282555020347 497634 4 16950282893146684607 504579 68 17095820854012678270 5104073 3 18058738051750969915 559249 180 18335700521204114349 59755656 215 18412826854597278854 6823239 73 18411129256205008096 7495541 125 17917428748645818336 > 571.01 18.57 1.91 1.73 13.35 0.58 0.75 -8.92 -0.86 -1.93 -0.21 1.19 0.1 0.96 > 1261.561 > 300.1 > 2 5 10 $$$$