54737548 -OEChem-04192419233D 57 60 0 1 0 0 0 0 0999 V2000 -0.8062 -0.5203 -2.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 -1.9840 1.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 2.7425 0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.8127 2.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 0.8320 2.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 -1.4204 2.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 0.5008 -1.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8771 -1.9351 1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3303 1.8077 0.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -2.2711 -1.1225 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 3.0834 0.8418 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 -0.9782 -0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7082 0.9079 -0.0617 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0894 0.1197 -1.1226 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3712 -0.7710 0.9802 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3228 -1.0601 -1.3663 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9241 1.7570 -0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0916 -0.0626 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 -0.5720 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 0.3418 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 0.9380 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 0.1224 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 -0.5256 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 0.7946 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 2.5611 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4079 -0.1464 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 1.2724 -1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 -3.4592 -1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -2.3157 -2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6062 -0.8790 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 1.9287 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 0.5400 -1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6017 -0.5366 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 -1.9135 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 1.6182 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 0.8436 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -1.0067 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 3.0571 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 3.3690 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 1.9358 -2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 -0.9552 -2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 -1.8179 2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 3.3181 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 2.1132 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 -3.6121 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 -3.4474 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 -4.3648 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 -2.1380 -3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 -1.6195 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 -3.2997 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 0.1907 3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8321 -1.5787 2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1928 0.8131 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5314 -1.0971 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 3.1429 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 3.9353 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7534 -2.3000 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 54737548 > 0.8 > 2 3 1 4 5 > 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings > 33 > 6 > 0 > 0 > 0 > 0 > 1 > 168 > 03433A8C00000002 > 117.4006 > 91.526 > 10165383 225 17916588781664944704 10305334 12 15000529038687267996 10366900 7 18337123301655271580 10498660 4 17530976760468488541 11421498 54 17060628810336483736 11578080 2 18200043854089386417 11640471 11 14924241455285403234 12166972 35 17560517297118689974 12236239 1 15430311477389366872 13224815 77 18411133611137925509 13782708 43 18340497690041053406 13911987 19 18057895838782541696 14081887 123 17967808349576012877 14659021 117 16468120337865903014 14787075 74 18042958955838284729 15324884 4 17975158709635936898 16752209 62 16950860175084381667 17349148 13 16370443358442808089 1813 80 15195275409264397115 19319366 153 17346592011034585934 20511986 3 16298931182454857957 20600515 1 17168144606208165853 20715895 44 15866009328574875381 21033650 10 17458918028628165501 21756936 100 17825937398530951560 22393880 68 17895755093592035487 23557571 272 18187369869407281465 23559900 14 18114751438297398422 23569917 315 16370721547928229747 238 59 18341901775010871006 3298306 158 17612038474476354749 34797466 226 18410852196623073013 44802255 64 17251229276610023790 460360 51 15194992792079710457 46194498 28 18342454807873957988 469060 322 18124859407916608735 513532 50 18113613452637687326 57527295 17 18120953706708155006 6669772 16 18130784608023802526 70251023 43 18129102216971652719 > 616.34 10.29 2.8 2.33 5.48 0.04 0.71 -0.21 -3.15 -2.62 -0.62 -0.37 0.54 2.65 > 1364.949 > 323.7 > 2 5 10 $$$$