60167916 -OEChem-04192416583D 52 56 0 0 0 0 0 0 0999 V2000 -8.6071 -1.3711 1.0929 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7613 0.7061 1.6972 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1379 -0.5260 2.4550 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -0.4420 -0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 0.4195 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 -1.0589 0.1844 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6350 0.4366 -0.9791 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4903 3.5002 0.4586 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 0.8670 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 0.7909 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -0.6699 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2955 -1.9771 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 0.6491 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 -2.1253 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 1.0370 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 0.4740 -1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 0.9663 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 0.4031 -1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8525 0.5760 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 0.1554 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -3.0992 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 -3.4187 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6251 0.2000 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7892 1.2920 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -4.3801 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 -4.5397 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4694 0.8822 -1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9999 0.1462 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8511 0.7980 -2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0965 1.2132 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 2.4737 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8608 -0.2526 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8996 2.3351 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2135 3.5391 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 1.4347 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 1.4318 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 -1.1675 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 1.2894 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 0.2741 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 1.1954 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 0.1243 -2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.0202 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2719 -3.5707 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 -0.0764 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 -5.2496 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -5.5361 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9303 1.2095 -2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3815 1.0334 -2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5011 0.3191 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 2.5859 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9263 2.3262 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 4.4823 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 37 1 0 0 0 0 5 11 2 0 0 0 0 5 20 1 0 0 0 0 6 14 1 0 0 0 0 6 20 2 0 0 0 0 7 28 2 0 0 0 0 7 29 1 0 0 0 0 8 33 2 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 21 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 22 2 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 28 1 0 0 0 0 23 44 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 32 1 0 0 0 0 29 48 1 0 0 0 0 30 33 1 0 0 0 0 30 49 1 0 0 0 0 31 34 2 0 0 0 0 31 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > 60167916 > 0.8 > 1 16 46 33 69 64 27 13 54 53 44 57 34 48 67 5 32 71 63 58 56 60 31 28 68 52 36 47 49 20 3 65 41 24 62 61 12 50 8 18 45 2 59 43 15 39 26 40 17 14 66 30 10 25 6 19 42 35 70 55 11 23 37 29 4 22 9 21 51 38 7 > 46 1 -0.34 10 -0.14 11 0.41 14 0.31 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.34 20 0.62 21 -0.15 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.17 29 0.16 3 -0.34 30 -0.15 31 -0.15 32 1.16 33 0.16 34 0.16 37 0.4 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.62 8 -0.62 9 0.51 > 6 > 10 1 4 donor 1 7 acceptor 1 8 acceptor 3 4 5 11 cation 3 5 6 20 cation 6 10 13 15 16 17 18 rings 6 12 14 21 22 25 26 rings 6 5 6 11 12 14 20 rings 6 7 19 23 27 28 29 rings 6 8 24 30 31 33 34 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616EC00000001 > 112.6817 > 50.92 > 10 15 18113613516777243096 10050765 1 18195242222275875556 10165383 225 18335982052580207740 10391435 84 17894910755057101763 10411042 1 17907572533779910854 10677351 14 18409722946662988575 10835480 77 18334849498698216533 11135926 11 18340195379792283596 11181472 205 17987238824926600957 11386260 185 10015578398431557210 12144603 126 17989208140672711681 12730499 353 18408884028081200974 12758862 11 17968649399495846445 13008946 62 18047491186134629660 13533116 47 18271800181972568654 13627175 23 17846784005221155594 13782708 43 17896880954649363391 14040221 97 18188501301411349276 14118638 360 18343019956397752616 14400156 413 18338499864307456324 14461889 52 17676489466514850816 14849402 71 18130226060053813441 15152005 77 12036540144550685896 15328684 2 17203335447035113611 15328829 1 17275112751333334809 15347591 1 18267867185994066825 15392192 104 16988848298188478135 15419008 91 17749656416752448189 15510794 2 18040994025922955791 1577012 14 17346595275209743485 15890870 6 18338515357298666020 16990366 60 17828478077703119618 18335252 98 18334016103317401147 19315958 150 18409172112764835891 19319366 153 18272358790257327478 1979834 28 18186799193393692796 20157964 124 18410570683123486284 20505436 4 17917426575381577406 21049683 118 18122879158269816056 21130935 74 18336268947161931195 21521721 280 18412263939077013651 21781055 127 15984833601433277390 21814621 53 18042399141421953965 22149856 69 18261402100519649909 23522609 53 17632588145114723841 23845131 108 18335977671370817154 24771750 20 17534359004260064220 3044373 193 17313106354430318540 3383291 50 17022912268086719171 3418910 222 17967542276268507709 397830 11 18113336431663011773 4073 2 18335980947428446583 4149490 64 18334009484963274250 42767 24 17169003338613865171 437795 51 18409728478106001056 4403749 210 18048876588007369024 44880568 143 17458902631281797269 4516262 110 18341319077125234540 5109719 28 18409728499850356336 54076057 127 18342742905928083222 58083652 198 18341323384908496345 9962374 69 18267848528851688822 > 652.98 27.82 4.23 1.43 36.09 4.31 -0.02 -10.68 6.9 -14.87 0.58 4.26 -0.33 2.13 > 1464.951 > 344.2 > 2 5 10 $$$$