PC-Compounds ::= { { id { id cid 60411153 }, 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 { s, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30 }, aid2 { 15, 16, 14, 20, 29, 7, 13, 14, 20, 23, 51, 8, 9, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 12, 38, 39, 40, 41, 42, 43, 44, 15, 45, 46, 17, 18, 19, 20, 21, 47, 22, 48, 22, 49, 50, 24, 26, 25, 52, 27, 29, 28, 53, 28, 54, 55, 30, 56, 57, 58 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, 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 { { -16685, 10, -4 }, { 1214, 10, -3 }, { -39182, 10, -4 }, { 31388, 10, -4 }, { 18307, 10, -4 }, { -19446, 10, -4 }, { 32427, 10, -4 }, { 35, 10, -1 }, { 38178, 10, -4 }, { 49822, 10, -4 }, { 52999, 10, -4 }, { 55544, 10, -4 }, { 14278, 10, -4 }, { 8987, 10, -4 }, { -545, 10, -3 }, { -31771, 10, -4 }, { -37849, 10, -4 }, { -37446, 10, -4 }, { -49604, 10, -4 }, { -32367, 10, -4 }, { -492, 10, -2 }, { -55277, 10, -4 }, { -1155, 10, -3 }, { 1228, 10, -4 }, { 9004, 10, -4 }, { -16552, 10, -4 }, { 4002, 10, -4 }, { -8774, 10, -4 }, { 22322, 10, -4 }, { 25528, 10, -4 }, { 37551, 10, -4 }, { 29478, 10, -4 }, { 31466, 10, -4 }, { 36863, 10, -4 }, { 32946, 10, -4 }, { 55372, 10, -4 }, { 51221, 10, -4 }, { 56631, 10, -4 }, { 58724, 10, -4 }, { 66315, 10, -4 }, { 50995, 10, -4 }, { 19552, 10, -4 }, { 3618, 10, -4 }, { 17335, 10, -4 }, { -6407, 10, -4 }, { -8355, 10, -4 }, { -3293, 10, -3 }, { -54451, 10, -4 }, { -53626, 10, -4 }, { -64427, 10, -4 }, { -15016, 10, -4 }, { 5055, 10, -4 }, { -26328, 10, -4 }, { 9898, 10, -4 }, { -12661, 10, -4 }, { 29097, 10, -4 }, { 16737, 10, -4 }, { 33301, 10, -4 } }, y { { -16737, 10, -4 }, { -12609, 10, -4 }, { 16177, 10, -4 }, { 42379, 10, -4 }, { -27849, 10, -4 }, { 11156, 10, -4 }, { -24912, 10, -4 }, { -10322, 10, -4 }, { -28126, 10, -4 }, { -6791, 10, -4 }, { -24582, 10, -4 }, { -1004, 10, -3 }, { -38102, 10, -4 }, { -21272, 10, -4 }, { -25626, 10, -4 }, { -16482, 10, -4 }, { -4531, 10, -4 }, { -28688, 10, -4 }, { -4787, 10, -4 }, { 851, 10, -3 }, { -28945, 10, -4 }, { -16994, 10, -4 }, { 22736, 10, -4 }, { 23541, 10, -4 }, { 34942, 10, -4 }, { 33335, 10, -4 }, { 45541, 10, -4 }, { 44736, 10, -4 }, { 35792, 10, -4 }, { 28548, 10, -4 }, { -31282, 10, -4 }, { -3356, 10, -4 }, { -8509, 10, -4 }, { -388, 10, -2 }, { -2274, 10, -3 }, { -1235, 10, -3 }, { 3862, 10, -4 }, { -26389, 10, -4 }, { -31173, 10, -4 }, { -803, 10, -3 }, { -3433, 10, -4 }, { -47374, 10, -4 }, { -40261, 10, -4 }, { -3479, 10, -3 }, { -36306, 10, -4 }, { -235, 10, -2 }, { -38138, 10, -4 }, { 4439, 10, -4 }, { -38447, 10, -4 }, { -17195, 10, -4 }, { 3919, 10, -4 }, { 1514, 10, -3 }, { 33462, 10, -4 }, { 54521, 10, -4 }, { 52998, 10, -4 }, { 18464, 10, -4 }, { 28142, 10, -4 }, { 34094, 10, -4 } }, z { { -13428, 10, -4 }, { -12383, 10, -4 }, { -10455, 10, -4 }, { 2956, 10, -4 }, { 4118, 10, -4 }, { 1203, 10, -4 }, { 3652, 10, -4 }, { 7499, 10, -4 }, { -10168, 10, -4 }, { 6581, 10, -4 }, { -1105, 10, -3 }, { -719, 10, -3 }, { 13768, 10, -4 }, { -4185, 10, -4 }, { -2352, 10, -4 }, { -3789, 10, -4 }, { 6, 10, -3 }, { -133, 10, -4 }, { 7568, 10, -4 }, { -3496, 10, -4 }, { 7376, 10, -4 }, { 11227, 10, -4 }, { -851, 10, -4 }, { 4686, 10, -4 }, { 2659, 10, -4 }, { -8417, 10, -4 }, { -4908, 10, -4 }, { -10447, 10, -4 }, { 8433, 10, -4 }, { 21466, 10, -4 }, { 10992, 10, -4 }, { 1106, 10, -4 }, { 17727, 10, -4 }, { -12339, 10, -4 }, { -18136, 10, -4 }, { 14238, 10, -4 }, { 8741, 10, -4 }, { -2123, 10, -3 }, { -4407, 10, -4 }, { -7276, 10, -4 }, { -14673, 10, -4 }, { 11303, 10, -4 }, { 14052, 10, -4 }, { 23745, 10, -4 }, { -4498, 10, -4 }, { 7986, 10, -4 }, { -305, 10, -3 }, { 10663, 10, -4 }, { 10217, 10, -4 }, { 17076, 10, -4 }, { 6829, 10, -4 }, { 10435, 10, -4 }, { -1302, 10, -3 }, { -6562, 10, -4 }, { -1633, 10, -3 }, { 19263, 10, -4 }, { 27953, 10, -4 }, { 26809, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0399CD1100000001" }, { 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 { 866147, 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 { 35522, 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 { "10670039 82 18265904545259702198", "10675989 125 16679773049342263373", "11059048 146 17112132396019215052", "11513181 2 17770221870969063374", "12788726 201 18116718400259850435", "138480 1 18337956791598557247", "14020679 6 18188224113239444203", "14040221 10 16699529391869947171", "14251757 5 18049722918979736020", "14363568 33 18340773740199216784", "15927050 60 17691695905553477118", "16120349 306 17695061493819391897", "20028762 73 17619907704975569999", "20101258 96 18337118873681015939", "21344244 246 17980183499735500559", "229767 44 17691663994484635856", "463206 1 18266743476499387560", "469060 322 17677343697087441198", "5309563 4 18409446994592200681", "5776283 40 18050020071684888460", "6287921 2 18198897205052845779", "9981440 41 16678937416283383441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59367, 10, -2 }, { 1092, 10, -2 }, { 731, 10, -2 }, { 132, 10, -2 }, { 4, 10, -2 }, { 765, 10, -2 }, { -21, 10, -2 }, { -1004, 10, -2 }, { -96, 10, -2 }, { -305, 10, -2 }, { -7, 10, -2 }, { -48, 10, -2 }, { 8, 10, -2 }, { 24, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1237041, 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 { 3375, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 77, 19, 72, 89, 13, 87, 101, 29, 55, 78, 33, 46, 103, 94, 91, 44, 31, 22, 15, 57, 32, 23, 6, 9, 85, 66, 74, 10, 41, 105, 18, 47, 59, 68, 24, 83, 39, 99, 38, 71, 45, 35, 96, 26, 60, 25, 4, 12, 34, 86, 95, 92, 14, 27, 90, 7, 53, 62, 64, 52, 61, 65, 93, 84, 51, 28, 2, 21, 48, 20, 106, 42, 8, 88, 76, 104, 82, 40, 5, 98, 50, 81, 11, 69, 70, 37, 107, 80, 30, 56, 63, 43, 36, 73, 17, 54, 3, 97, 100, 58, 102, 67, 49, 75, 79 } } } } }, 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 { "34", "1 -0.33", "13 0.3", "14 0.57", "15 0.29", "16 0.1", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.54", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.42", "3 -0.57", "30 0.06", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.55", "7 0.3" } }, { 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 { 102, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 16 17 18 19 21 22 rings", "6 23 24 25 26 27 28 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 30, 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 4 } } }