6611956 -OEChem-04262414043D 50 53 0 0 0 0 0 0 0999 V2000 -2.6833 2.1707 2.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 -1.8725 0.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 -1.3917 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 -1.1526 -0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 0.0671 1.5832 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 -0.5695 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -2.9456 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -0.3181 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 -2.6948 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 -2.1119 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 -1.1525 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 -0.9883 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 0.1422 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 -0.0874 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7943 1.0807 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 1.3108 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7518 0.1596 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 -2.3543 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 1.1507 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8767 -0.1168 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6474 2.1732 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 2.5137 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3822 1.3625 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7297 0.9710 -1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 2.5396 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 2.1141 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 -0.4931 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 0.2632 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 -3.9050 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -3.0350 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 -0.2172 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 0.6457 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 -3.4940 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 -2.7563 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 -3.0913 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -2.0758 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 -1.1601 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 -1.9692 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 1.3055 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 -0.7504 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 -2.1037 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 -2.8860 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 -3.0619 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0178 -0.9870 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 3.0745 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 3.4297 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1656 1.3830 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4856 0.9206 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4974 3.4761 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2786 2.9574 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 12 2 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 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 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 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 17 23 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 6611956 > 0.8 > 5 12 34 23 19 35 40 24 26 33 27 22 36 8 15 1 32 39 20 18 3 16 38 21 30 10 13 25 37 29 7 4 31 11 9 17 14 28 6 2 > 35 1 -0.57 10 0.33 11 0.41 12 0.44 13 -0.14 14 0.1 15 0.09 16 -0.15 17 -0.15 18 0.37 19 0.69 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 39 0.15 4 -0.52 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 0.27 7 0.27 8 0.27 9 0.27 > 5.2 > 8 1 1 acceptor 1 2 cation 1 3 cation 1 5 donor 6 13 16 17 22 23 25 rings 6 14 15 20 21 24 26 rings 6 2 3 6 7 8 9 rings 6 4 5 12 14 15 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0064E3F400000005 > 87.0726 > 40.624 > 10319926 262 14273741698796382473 10692045 39 15647604554387768024 10763959 59 18186809071949842004 10928967 22 9871474154169813044 11089746 13 18334576811514438062 12422481 6 16950280711197803684 12633257 1 13912619246652598919 12788726 201 17488743346973805049 13103583 49 10665496397094143758 13551218 46 9151165459366103485 13690498 29 17773020072596664727 14251764 30 10015590514771253500 14251764 38 18190748737559835108 14420673 8 8502111667836068632 14848178 96 18410301306869220984 14950920 106 13118008802944488543 15064981 113 17703522077508826524 15064986 96 12180383722888340329 15289351 153 17917711336810830784 15799311 1 10231467592581668928 16728300 4 8502072077693334121 16991981 162 16054935095143845144 16994733 274 17168698606679448469 17780758 139 11169901810217287654 1813 80 12103843454113706762 18608769 82 18335986480211428963 193927 3 11959728257131138226 19958102 18 15913336805601544892 20511986 3 18339067246924498138 20715895 44 18335419067575710836 21033648 29 17023193682147955095 21049683 271 17980201117533241823 21298829 104 18409450254209264476 21315763 76 18409729552122417336 21968339 14 17775284950838147862 22907989 373 17489877003391318539 22950370 63 9655586214423795106 23559900 14 17988066894214770201 23569914 2 16374065055825940981 2748736 6 18335414686408687628 2838139 119 18261951830478773053 3089732 80 10952047857840177844 3117164 225 11025796500598029975 312425 54 12613042707721574180 312425 83 17273153296794426324 351380 3 9655577409503403052 3610482 184 16988022508499159089 376196 1 18335424582229959730 393628 179 17916575592411918304 44317340 157 18271537394219299247 44880168 125 13046209594640702880 465052 167 8430321251514440848 474 4 18334298638803283642 5104073 3 17821447941265237523 53917941 68 18335419084328637091 543368 44 18412540999333720173 5486654 36 9295296040267261735 563151 74 16515675615909495401 56633871 153 8142077659268681825 636775 8 9006519246831590488 6371009 1 18412259511493629128 7237137 82 18131067182042896055 7918774 8 11887668489792188468 7970288 3 10375570612946798661 8863177 126 9583518720296157748 9981440 41 18261397783898293514 999808 66 10231758919928533284 > 509.27 16.23 3.28 1.45 9.65 0.57 -0.19 -13.38 4.41 0.92 -0.02 -1.37 -0.39 -0.25 > 1101.27 > 277.4 > 2 5 10 $$$$