PC-Compounds ::= { { id { id cid 9867770 }, 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, 57, 58 }, element { o, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 21, 22, 22, 22, 23, 23, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 32 }, aid2 { 12, 13, 18, 32, 26, 31, 28, 31, 20, 24, 11, 20, 42, 22, 24, 50, 10, 12, 33, 34, 15, 35, 36, 13, 14, 37, 38, 18, 17, 19, 25, 39, 40, 17, 20, 24, 41, 21, 21, 43, 44, 23, 45, 46, 27, 29, 47, 48, 49, 27, 28, 51, 30, 30, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, 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, 57, 58 }, conformers { { x { { -43264, 10, -4 }, { -51994, 10, -4 }, { 69532, 10, -4 }, { 74462, 10, -4 }, { -34, 10, -3 }, { 24502, 10, -4 }, { -1706, 10, -3 }, { 24418, 10, -4 }, { -59624, 10, -4 }, { -68998, 10, -4 }, { -21609, 10, -4 }, { -51005, 10, -4 }, { -34759, 10, -4 }, { -12869, 10, -4 }, { -77313, 10, -4 }, { 498, 10, -3 }, { 827, 10, -4 }, { -39206, 10, -4 }, { -17406, 10, -4 }, { -4221, 10, -4 }, { -30552, 10, -4 }, { 37977, 10, -4 }, { 477, 10, -2 }, { 18878, 10, -4 }, { -86416, 10, -4 }, { 62664, 10, -4 }, { 53802, 10, -4 }, { 65481, 10, -4 }, { 50577, 10, -4 }, { 59591, 10, -4 }, { 76981, 10, -4 }, { -55737, 10, -4 }, { -531, 10, -2 }, { -6541, 10, -3 }, { -75657, 10, -4 }, { -63231, 10, -4 }, { -57341, 10, -4 }, { -44391, 10, -4 }, { -834, 10, -2 }, { -70694, 10, -4 }, { 735, 10, -3 }, { -23587, 10, -4 }, { -10805, 10, -4 }, { -33336, 10, -4 }, { 38133, 10, -4 }, { 40765, 10, -4 }, { -93377, 10, -4 }, { -92285, 10, -4 }, { -806, 10, -2 }, { 19065, 10, -4 }, { 51726, 10, -4 }, { 45785, 10, -4 }, { 61835, 10, -4 }, { 74316, 10, -4 }, { 87679, 10, -4 }, { -49947, 10, -4 }, { -55259, 10, -4 }, { -66209, 10, -4 } }, y { { 3171, 10, -4 }, { -22731, 10, -4 }, { -1571, 10, -3 }, { -1617, 10, -4 }, { 22597, 10, -4 }, { -7358, 10, -4 }, { 8033, 10, -4 }, { 13167, 10, -4 }, { 19252, 10, -4 }, { 15607, 10, -4 }, { -5089, 10, -4 }, { 7428, 10, -4 }, { -7296, 10, -4 }, { -15816, 10, -4 }, { 27644, 10, -4 }, { -499, 10, -4 }, { -13088, 10, -4 }, { -20341, 10, -4 }, { -28865, 10, -4 }, { 11075, 10, -4 }, { -311, 10, -2 }, { 17119, 10, -4 }, { 12414, 10, -4 }, { 1235, 10, -4 }, { 24141, 10, -4 }, { -3966, 10, -4 }, { -8, 10, -3 }, { 4082, 10, -4 }, { 20637, 10, -4 }, { 1646, 10, -3 }, { -14155, 10, -4 }, { -36354, 10, -4 }, { 27465, 10, -4 }, { 22788, 10, -4 }, { 7469, 10, -4 }, { 11928, 10, -4 }, { -813, 10, -4 }, { 10446, 10, -4 }, { 31244, 10, -4 }, { 35862, 10, -4 }, { -21652, 10, -4 }, { 15656, 10, -4 }, { -37371, 10, -4 }, { -41481, 10, -4 }, { 2805, 10, -3 }, { 132, 10, -2 }, { 16144, 10, -4 }, { 32883, 10, -4 }, { 20834, 10, -4 }, { 19437, 10, -4 }, { -6543, 10, -4 }, { 30346, 10, -4 }, { 22769, 10, -4 }, { -22337, 10, -4 }, { -14826, 10, -4 }, { -41031, 10, -4 }, { -42043, 10, -4 }, { -3639, 10, -3 } }, z { { -2672, 10, -4 }, { -6866, 10, -4 }, { -4311, 10, -4 }, { -23228, 10, -4 }, { 11552, 10, -4 }, { 22968, 10, -4 }, { 5605, 10, -4 }, { 11915, 10, -4 }, { 4331, 10, -4 }, { -716, 10, -3 }, { 3448, 10, -4 }, { 852, 10, -3 }, { -693, 10, -4 }, { 5491, 10, -4 }, { -11586, 10, -4 }, { 11841, 10, -4 }, { 9838, 10, -4 }, { -2813, 10, -4 }, { 3345, 10, -4 }, { 9705, 10, -4 }, { -802, 10, -4 }, { 14987, 10, -4 }, { 4559, 10, -4 }, { 16199, 10, -4 }, { -23249, 10, -4 }, { -3936, 10, -4 }, { 5899, 10, -4 }, { -14738, 10, -4 }, { -6479, 10, -4 }, { -16301, 10, -4 }, { -16562, 10, -4 }, { -8805, 10, -4 }, { 1114, 10, -4 }, { 12939, 10, -4 }, { -4038, 10, -4 }, { -15731, 10, -4 }, { 12014, 10, -4 }, { 16724, 10, -4 }, { -3211, 10, -4 }, { -14558, 10, -4 }, { 11256, 10, -4 }, { 4017, 10, -4 }, { 4864, 10, -4 }, { -2261, 10, -4 }, { 1575, 10, -3 }, { 24841, 10, -4 }, { -20525, 10, -4 }, { -26235, 10, -4 }, { -31913, 10, -4 }, { 5988, 10, -4 }, { 14357, 10, -4 }, { -7485, 10, -4 }, { -24826, 10, -4 }, { -23351, 10, -4 }, { -14273, 10, -4 }, { -16842, 10, -4 }, { 543, 10, -4 }, { -12006, 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 "009691FA00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 913553, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6616, 10, -2 } }, { 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 11025798717201632840", "10669705 176 18410853261996411071", "10835480 77 18059571447221624736", "11374522 79 13398626169803694173", "12013929 112 18336267821252499525", "12120059 9 17274807048720452694", "12124843 1 18340504330698498406", "13782708 43 17131270302022776223", "14294032 229 13407370624280751248", "14428016 204 17313098628058505189", "14664723 55 18334580105807686685", "14840074 17 16515680082923792206", "14931854 50 17988069012346076193", "15052358 14 18343584040237896929", "15183329 4 18343308050451167048", "15510800 12 16916525683388625382", "15519825 34 11671776053316204284", "1577012 14 17894909650712313056", "21279426 13 18201437003808744192", "21307412 95 18059864960584990062", "21315764 119 18410018732422970276", "23559900 14 18059572546469209640", "23576562 1 18188769574139387509", "3004659 81 18411422834979462794", "38570 142 17967819331553824482", "4058900 60 18188211979650702331", "4107672 100 18408326592607253381", "4258327 124 18187077344318637397", "5109719 28 12324252659003399078", "6697151 62 16558745728558889048", "9689198 14 17095531672936164593", "9831232 110 18201723955581134526" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61337, 10, -2 }, { 2446, 10, -2 }, { 351, 10, -2 }, { 183, 10, -2 }, { 325, 10, -2 }, { 17, 10, -1 }, { 37, 10, -2 }, { -1049, 10, -2 }, { 1861, 10, -2 }, { -736, 10, -2 }, { 107, 10, -2 }, { 162, 10, -2 }, { -61, 10, -2 }, { 169, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1326016, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3358, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 16, 70, 64, 82, 52, 62, 48, 37, 32, 46, 33, 17, 49, 75, 18, 25, 26, 66, 14, 22, 30, 86, 68, 47, 13, 3, 78, 35, 74, 83, 38, 58, 73, 43, 12, 77, 29, 87, 24, 50, 44, 42, 76, 56, 54, 72, 61, 67, 5, 40, 51, 79, 85, 23, 41, 45, 27, 2, 65, 60, 8, 36, 7, 84, 1, 19, 28, 69, 59, 4, 57, 63, 81, 39, 34, 55, 71, 21, 53, 10, 11, 6, 20, 15, 80, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.36", "11 0.12", "12 0.28", "13 0.08", "14 0.03", "16 0.03", "17 -0.18", "18 0.08", "19 -0.15", "2 -0.36", "20 0.62", "21 -0.15", "22 0.44", "23 -0.14", "24 0.62", "26 0.08", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.56", "32 0.28", "4 -0.36", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "5 -0.57", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.55", "8 -0.73" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 106, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 3 4 26 28 31 rings", "6 11 13 14 18 19 21 rings", "6 23 26 27 28 29 30 rings", "6 7 11 14 16 17 20 rings" } } }, count { heavy-atom 32, 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 5 } } }