69418261 -OEChem-03282410123D 48 50 0 0 0 0 0 0 0999 V2000 3.6882 1.5328 -0.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 0.4780 1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -4.6205 0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 1.5382 0.0067 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0332 0.6935 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7959 0.8721 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 0.9690 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 0.0111 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2105 0.1075 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 0.2804 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 0.9692 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 2.8666 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 1.7600 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 -0.4741 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 3.7067 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 3.1431 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 -1.1243 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 -1.2174 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 1.1875 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 -2.5176 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 -2.6108 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -3.2609 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 1.0284 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -5.3183 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.3660 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 0.6049 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 1.9190 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 2.0230 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 0.7697 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 0.2071 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 -1.0489 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 -0.9470 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8688 0.3709 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3554 1.3016 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8200 -0.3978 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 3.2643 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 4.7833 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 3.7953 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -0.5592 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 -0.7243 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -3.0185 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -3.1260 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5806 1.4017 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 -0.0655 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 1.3858 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 -6.3886 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 -5.0929 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -5.1371 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 19 2 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M CHG 1 4 1 M END > 69418261 > 0.8 > 1 4 5 3 2 > 25 1 -0.43 11 0.36 12 0.21 13 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.28 24 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.21 40 0.15 41 0.15 42 0.15 5 0.49 > 6.2 > 5 1 2 acceptor 1 3 acceptor 6 14 17 18 20 21 22 rings 6 4 11 12 13 15 16 rings 6 5 6 7 8 9 10 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04233D1500000001 > 86.3049 > 25.373 > 104564 63 16751849962116305269 10693767 8 18202272589765104039 1100329 8 18194113243019620736 11421498 54 17846233154586233977 11578080 2 16882166871821048732 12035758 1 18194701455980928208 12553582 1 17907303152718410011 12788726 201 17328571234071368722 12969540 114 18262509411665578324 13083527 12 18046606941781558067 13140716 1 18267580393900468017 13149001 5 18124321763821285324 13911987 19 18334296499867541676 13965767 371 17054472512106253057 14790565 3 18338248131889534168 14863182 85 18336559265038142527 15209289 33 18271814557033306409 16945 1 18413103974397964792 17138139 8 17195976660871632927 19591789 44 18265051512560662403 20028762 73 18056765544907857895 20101258 96 17547022831290602691 20602899 9 18271256001157950650 20905425 154 18053379899318055508 21344244 181 18271539683537426790 21421861 104 18119534224011270161 229495 10 16879601900446125582 23184049 29 17760359998907403217 23557571 272 16900727629115963490 23559900 14 17905310841310500353 23566358 27 17977958881798737441 23598288 3 16752153925557342119 238 59 17901625489378489013 283562 15 18342182124633018288 3060560 45 18337096964757946597 3383291 50 18339364068426687850 34934 24 18268999683181900097 43471831 8 18338796693975976032 484985 159 15744259464806187061 6138700 20 18339368470456111710 6669772 16 18413112753975808646 70251023 43 17978509729119900459 81228 2 17107900358615431233 > 471.32 6.66 5.6 1.29 3.3 7.26 0.06 -3.4 -1.14 -3.77 -0.63 0.4 0.49 -0.15 > 1007.799 > 261.4 > 2 5 10 $$$$