60193586 -OEChem-05082413203D 68 72 0 1 0 0 0 0 0999 V2000 2.3836 -4.1187 1.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -2.6492 0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 2.5508 -0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 1.7509 0.9922 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 -2.2182 0.6331 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -1.2476 -0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5876 -4.5950 -1.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 0.1983 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 0.9501 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 1.4267 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 -1.0918 1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -0.0266 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 3.1625 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 3.4809 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -1.3147 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -2.5791 0.4994 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1200 0.8709 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 4.9667 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 3.1683 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 0.0711 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5943 5.1120 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3886 3.9612 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 -3.4040 1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 -2.9142 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 2.2712 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 0.6047 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -4.0491 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 2.8168 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 1.9943 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -5.4911 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 -5.3136 -2.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8308 1.6554 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 0.3343 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 1.5100 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 2.1869 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 1.1960 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 -1.3212 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 -0.9929 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 3.5093 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 3.7394 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 2.9269 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 -3.1611 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 5.2983 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 5.5754 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 3.5173 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6292 2.0988 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -2.0429 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6139 5.0287 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0165 6.0873 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2255 4.3241 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 3.3296 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 -4.1375 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4525 -2.7814 2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 2.9403 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -0.0880 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 -4.7939 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 -3.6113 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 3.8974 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -4.6412 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1823 -5.8405 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -6.3715 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4178 -5.0009 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 -6.1511 -2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 -5.7025 -3.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 -4.6368 -3.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6974 2.2669 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 1.0269 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1204 1.0658 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 59 1 0 0 0 0 2 24 2 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 47 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 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 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > 60193586 > 1 > 1 31 6 33 16 11 36 23 42 15 40 28 37 24 32 8 34 10 41 9 43 27 45 25 22 17 12 3 5 18 26 38 19 20 21 30 44 29 35 4 2 7 13 39 14 > 31 1 -0.68 10 0.21 11 0.3 12 -0.16 13 0.27 15 -0.33 16 0.48 2 -0.57 20 -0.15 23 0.28 24 0.57 25 -0.15 26 -0.15 27 0.33 28 -0.15 29 0.08 3 -0.36 30 0.27 31 0.27 32 0.28 4 -0.69 47 0.27 5 -0.66 54 0.15 55 0.15 58 0.15 59 0.4 6 0.03 7 -0.81 8 0.16 9 0.21 > 9.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 4 4 8 9 10 rings 5 14 18 19 21 22 rings 5 6 12 15 17 20 rings 6 17 20 25 26 28 29 rings 6 5 8 11 12 15 16 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B3200000001 > 92.2322 > 66.155 > 10190206 1 18409444829992175861 10930396 42 17118571098100702408 11045515 52 17981330310798162139 11297750 10 17841711017616880320 11386260 185 17405687660547195887 12730499 353 18117572725248114961 12788726 201 18263358260279571912 13540713 5 18187355550724918458 13590594 115 17905897225365462475 140371 6 16970270128732797241 14294032 229 18338529615418717393 14347332 77 18197786694799847030 14508225 48 17764595708602904204 14556957 393 17756726478303513036 15198563 99 18122911090391962029 15420108 30 18262225635118991120 15439362 3 18118687617596687820 15484559 13 17688592663181251167 15684973 49 18337094753525263450 15878777 1 14866248401710056105 15927050 60 18409451350105679222 16989378 47 16477958832772348879 17899979 129 17903364705830713476 17980427 26 17240760619325503424 18365409 1 17769339813435393311 18681886 176 17760919654499570363 19319366 153 17912064081027039189 20028762 73 17621586229703150135 21033648 144 18044109959766357697 21641784 216 17833289875096921772 22121540 332 16663457546779163788 23559900 14 16682313552234947075 23929065 36 18197199559659034344 24771293 8 17049359060843888768 24771750 20 17974588904445518340 24941158 1 17397815792340447957 255183 313 18125469581146329897 255183 451 16686814326644424501 283562 15 18191586561098722890 3103668 31 18266176317772928541 3388396 114 17253737360584811372 376196 1 17898578574912019585 4015057 19 17183061882552992914 4017518 198 17840861877082136966 4353968 344 18269276941075076988 46194498 28 17469320336704658269 5080951 261 17560519612100696870 6677587 24 17392724044260721325 > 621.01 10.24 9.56 1.51 4.28 14.49 -0.23 -20.17 -3.99 3.54 -5.51 -0.04 1.56 -2.33 > 1333.019 > 347.9 > 2 5 10 $$$$