PC-Compounds ::= { { id { id cid 661985 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { cl, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 25, 8, 9, 12, 10, 11, 13, 6, 16, 18, 13, 21, 17, 16, 21, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 15, 40, 41, 14, 16, 17, 19, 20, 42, 22, 43, 44, 23, 45, 24, 46, 47, 26, 27, 25, 48, 25, 49, 28, 50, 29, 51, 30, 52, 30, 53, 31, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -97113, 10, -4 }, { -34821, 10, -4 }, { -9366, 10, -4 }, { 3503, 10, -3 }, { 4506, 10, -4 }, { 30071, 10, -4 }, { 27953, 10, -4 }, { -22718, 10, -4 }, { -3363, 10, -3 }, { -10298, 10, -4 }, { -21582, 10, -4 }, { -46671, 10, -4 }, { 2945, 10, -4 }, { 14131, 10, -4 }, { -59319, 10, -4 }, { 25912, 10, -4 }, { 1734, 10, -3 }, { 48839, 10, -4 }, { -64045, 10, -4 }, { -66079, 10, -4 }, { 16648, 10, -4 }, { 5773, 10, -3 }, { -75769, 10, -4 }, { -77802, 10, -4 }, { -82648, 10, -4 }, { 60353, 10, -4 }, { 63212, 10, -4 }, { 686, 10, -2 }, { 7146, 10, -3 }, { 74153, 10, -4 }, { 82979, 10, -4 }, { -21409, 10, -4 }, { -23566, 10, -4 }, { -4217, 10, -3 }, { -32747, 10, -4 }, { -1511, 10, -4 }, { -10793, 10, -4 }, { -23225, 10, -4 }, { -20577, 10, -4 }, { -45974, 10, -4 }, { -47403, 10, -4 }, { 11, 10, -1 }, { 51691, 10, -4 }, { 49641, 10, -4 }, { -58893, 10, -4 }, { -62383, 10, -4 }, { 1738, 10, -3 }, { -79446, 10, -4 }, { -83054, 10, -4 }, { 56121, 10, -4 }, { 61175, 10, -4 }, { 70616, 10, -4 }, { 75713, 10, -4 }, { 90479, 10, -4 }, { 77002, 10, -4 }, { 88422, 10, -4 } }, y { { 11282, 10, -4 }, { -10873, 10, -4 }, { 2086, 10, -4 }, { 6032, 10, -4 }, { 19148, 10, -4 }, { -4245, 10, -4 }, { 22128, 10, -4 }, { -183, 10, -2 }, { 3106, 10, -4 }, { -12236, 10, -4 }, { 988, 10, -3 }, { -1708, 10, -3 }, { 8636, 10, -4 }, { 4734, 10, -4 }, { -9959, 10, -4 }, { 11766, 10, -4 }, { -4985, 10, -4 }, { 9885, 10, -4 }, { 487, 10, -4 }, { -1395, 10, -3 }, { 25106, 10, -4 }, { 242, 10, -3 }, { 7077, 10, -4 }, { -7359, 10, -4 }, { 3155, 10, -4 }, { 7784, 10, -4 }, { -9751, 10, -4 }, { 856, 10, -4 }, { -16679, 10, -4 }, { -11375, 10, -4 }, { -18777, 10, -4 }, { -18384, 10, -4 }, { -28734, 10, -4 }, { 9154, 10, -4 }, { 38, 10, -2 }, { -17758, 10, -4 }, { -13584, 10, -4 }, { 10924, 10, -4 }, { 19964, 10, -4 }, { -17434, 10, -4 }, { -27547, 10, -4 }, { -12563, 10, -4 }, { 7955, 10, -4 }, { 2072, 10, -3 }, { 3556, 10, -4 }, { -22113, 10, -4 }, { 33391, 10, -4 }, { 1523, 10, -3 }, { -10521, 10, -4 }, { 17317, 10, -4 }, { -13979, 10, -4 }, { 5087, 10, -4 }, { -26209, 10, -4 }, { -24678, 10, -4 }, { -25522, 10, -4 }, { -11879, 10, -4 } }, z { { -9875, 10, -4 }, { 151, 10, -4 }, { 281, 10, -4 }, { 13182, 10, -4 }, { -9498, 10, -4 }, { 2032, 10, -3 }, { -3464, 10, -4 }, { 3874, 10, -4 }, { 4478, 10, -4 }, { -2706, 10, -4 }, { -2091, 10, -4 }, { 606, 10, -3 }, { -901, 10, -4 }, { 6623, 10, -4 }, { 2059, 10, -4 }, { 4825, 10, -4 }, { 16283, 10, -4 }, { 14895, 10, -4 }, { 9877, 10, -4 }, { -9388, 10, -4 }, { -10226, 10, -4 }, { 5339, 10, -4 }, { 6175, 10, -4 }, { -13091, 10, -4 }, { -5309, 10, -4 }, { -7201, 10, -4 }, { 9172, 10, -4 }, { -16063, 10, -4 }, { 309, 10, -4 }, { -12308, 10, -4 }, { -2178, 10, -3 }, { 1478, 10, -3 }, { 603, 10, -4 }, { 1333, 10, -4 }, { 15403, 10, -4 }, { 762, 10, -4 }, { -1359, 10, -3 }, { -12894, 10, -4 }, { 2118, 10, -4 }, { 17025, 10, -4 }, { 2811, 10, -4 }, { 20659, 10, -4 }, { 25309, 10, -4 }, { 13417, 10, -4 }, { 18937, 10, -4 }, { -1553, 10, -3 }, { -17188, 10, -4 }, { 12353, 10, -4 }, { -22068, 10, -4 }, { -10233, 10, -4 }, { 1897, 10, -3 }, { -25869, 10, -4 }, { 3343, 10, -4 }, { -16405, 10, -4 }, { -27991, 10, -4 }, { -28321, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000A19E100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 853156, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45894, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 12679178332406399090", "10162869 55 12319446698179267785", "10319688 67 11455885845690570564", "10666366 153 18342740689102167732", "11181472 205 17096075875852945061", "11408170 132 17385715877029372900", "11719270 70 13254803451272089492", "12539745 222 16916514640774480168", "12539765 74 14273730733655244658", "12592606 108 18335700581286378371", "13383665 225 17023470711764748679", "13692114 37 11743834781062617652", "13782708 43 17560517408323856326", "13914758 101 17346602967374676019", "14117953 113 18408600362497018431", "14216079 64 18343584019385565566", "14347424 109 16917065582120518152", "14400156 96 15553862508460555192", "14461889 52 11312057672915010477", "14849402 71 12107794016435311103", "15183329 4 18334860523572829083", "15301273 46 18343580750261026681", "15320295 40 16128372658195176787", "15361156 5 16950284044414529019", "15439362 3 16953394665715111164", "15461852 350 18335135432758257031", "15475509 8 18334862718807454672", "15510794 2 17988640784061388306", "16992787 43 15140970573234959038", "16994733 274 12540684916675389598", "19304144 158 11743574137240983083", "19315958 150 17988077907059055856", "20105231 36 17967822651785720579", "20156587 128 16950845787814455878", "20157964 124 11963385250828892584", "2026 5 17916873409448981398", "21267235 1 18259705609796093225", "21521721 280 13551188892213301744", "21781055 127 18129402448724627601", "21792961 116 17095787842286996138", "21895431 317 16200434624336141975", "23559900 14 18042120032729500193", "23569917 315 18272092759947207671", "23576562 1 17241897682058511471", "24180151 214 13045939079867104596", "249057 25 15410342160259335547", "28498 318 18272652341832793734", "3146122 72 17024047024548747836", "335352 9 18260264166572899135", "3418910 222 13984663620966391903", "34797466 226 12901540239845341000", "3552219 110 13551185559761954919", "3633792 109 18272652333828434843", "4017518 198 18131354119923329703", "4173938 188 9583224064687828253", "439807 62 18260830363722556394", "45270241 37 14779546752005310690", "474113 269 16702308910342382902", "504579 68 17894914031547579421", "5109719 28 9439401363288691254", "5265222 85 14418137335425599321", "5470011 282 16298108666559442394", "5758199 1 8646773300448510597", "59682541 35 9583513227127983879", "59755656 215 18343866614705311447", "6004065 56 11815893483096229371", "6081469 158 17489585663011651961", "6204607 403 13190352252921722094", "6371009 1 12103848972751186282", "6394761 36 18412826884835648751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60995, 10, -2 }, { 2945, 10, -2 }, { 199, 10, -2 }, { 156, 10, -2 }, { 2316, 10, -2 }, { 18, 10, -2 }, { 7, 10, -2 }, { -771, 10, -2 }, { 111, 10, -1 }, { -118, 10, -2 }, { 56, 10, -2 }, { -217, 10, -2 }, { -18, 10, -2 }, { 122, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1324571, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3331, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 136, 90, 58, 196, 244, 109, 27, 218, 135, 142, 78, 149, 71, 110, 98, 182, 64, 140, 41, 231, 201, 134, 222, 248, 88, 125, 122, 23, 213, 150, 245, 178, 169, 55, 186, 73, 171, 83, 207, 47, 161, 204, 121, 214, 225, 19, 243, 184, 146, 195, 132, 147, 70, 200, 233, 160, 212, 28, 113, 22, 43, 237, 153, 241, 20, 144, 175, 206, 234, 24, 165, 159, 177, 154, 51, 26, 25, 130, 145, 226, 77, 100, 219, 249, 189, 181, 210, 5, 128, 185, 197, 235, 62, 6, 75, 172, 72, 198, 208, 120, 238, 56, 112, 103, 158, 53, 179, 221, 46, 155, 49, 193, 228, 247, 93, 17, 131, 156, 21, 81, 167, 119, 107, 108, 96, 31, 242, 36, 35, 227, 138, 60, 32, 127, 111, 69, 80, 162, 236, 230, 183, 95, 126, 194, 102, 211, 89, 215, 40, 52, 66, 105, 39, 133, 176, 44, 92, 192, 224, 217, 166, 152, 141, 68, 203, 30, 59, 209, 61, 220, 84, 76, 106, 124, 143, 99, 8, 173, 116, 164, 12, 246, 232, 14, 104, 168, 18, 29, 101, 45, 79, 190, 148, 11, 118, 188, 57, 123, 4, 240, 91, 187, 74, 54, 129, 87, 94, 65, 85, 163, 63, 2, 117, 216, 67, 34, 205, 86, 13, 82, 97, 38, 115, 139, 239, 10, 223, 151, 191, 137, 180, 174, 48, 229, 16, 37, 114, 15, 157, 170, 202, 50, 42, 33, 199, 7, 9, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 0.37", "11 0.37", "12 0.41", "13 0.41", "15 -0.14", "16 0.11", "17 0.14", "18 0.4", "19 -0.15", "2 -0.81", "20 -0.15", "21 0.47", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "30 -0.14", "31 0.14", "4 0.31", "42 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", "53 0.15", "6 -0.71", "7 -0.57", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 cation", "1 6 acceptor", "3 3 5 13 cation", "3 5 7 21 cation", "5 4 6 14 16 17 rings", "6 15 19 20 23 24 25 rings", "6 2 3 8 9 10 11 rings", "6 22 26 27 28 29 30 rings", "6 5 7 13 14 16 21 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }