68943 -OEChem-03282405483D 43 45 0 0 0 0 0 0 0999 V2000 1.7352 -0.0138 2.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 -0.2994 0.4178 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6599 -0.2733 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 0.3422 -1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1207 -0.2879 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 0.6537 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 0.0400 1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 -0.0193 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 0.0179 1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 1.2423 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 -1.2758 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 -0.0012 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 1.4848 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -1.8792 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 2.0757 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 -1.7400 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 2.6316 -1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -3.0198 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 3.2225 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 -2.8807 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 3.5003 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 -3.5205 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 0.3027 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8684 -1.2917 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2117 -0.3791 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 1.2428 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4522 0.6143 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -1.1654 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 0.5241 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 1.6931 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2366 1.0252 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1786 -0.6909 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 0.8301 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 -1.5103 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 1.8923 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 -1.2491 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -0.8798 2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 2.8494 -2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 -3.5163 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 3.8988 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -3.2688 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7093 4.3933 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -4.4077 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 37 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 3 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 68943 > 0.6 > 1 9 11 12 13 10 8 3 4 6 5 7 2 > 31 1 -0.68 10 -0.14 11 -0.14 12 -0.2 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 5 0.27 6 0.27 7 0.47 8 0.77 9 -0.2 > 4 > 6 1 1 acceptor 1 1 donor 1 2 cation 5 2 3 4 5 6 rings 6 10 13 15 17 19 21 rings 6 11 14 16 18 20 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00010D4F00000001 > 57.1354 > 30.446 > 10764073 3 16518178117613025864 10930396 42 18117534294819559562 11477941 20 17401813672939004214 12422481 6 18046874248178260576 12788726 201 17180816155727761322 13134695 92 18261962838506358774 13149001 5 17970375696041541506 133893 2 18194148306868439656 13681431 1 18265353723839743328 13899415 180 18120645842798373247 13911987 19 18051142689593268369 14181834 199 18271535216755139786 14863182 85 17346315977396732878 15806764 133 17822869580462836105 15842332 3 17631193925815809401 17357779 13 18122617262909719031 17492 54 18263667142202468078 17539 30 17544481847423962718 1813 80 17984998002479320246 20645477 70 18410573989947806139 21304303 282 17406815758901591596 21524375 3 17756718789979496176 21756936 100 16665999995736449596 21860390 5 17968088754910629941 23419403 2 17968079894909809660 23559900 14 18411698781716364499 25222932 49 16268794715868372047 26353 1 17975715903942590348 3057174 1 18124334940901580620 3060560 45 18411141376713135756 376196 1 17825385442934179065 404807 78 17616521201153471207 44802255 64 17031671136506372004 46194498 28 18334572430684473063 5081480 168 18042990691399127341 5262128 65 18262242114618225321 5281201 14 18261393317659123941 53917941 68 17765994287557485312 6049 1 17459495341078819105 81228 2 17326080363930676290 > 441.9 8.63 4.17 1.76 17.38 0.02 -0.18 -0.61 1.47 -7.68 2.25 0.35 0.24 0.3 > 949.578 > 242.7 > 2 5 10 $$$$