PC-Compounds ::= { { id { id cid 71067508 }, 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 { o, o, o, o, n, n, n, n, n, n, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 27, 27, 27, 28, 28, 28 }, aid2 { 11, 14, 12, 48, 13, 49, 21, 50, 11, 22, 23, 15, 25, 46, 22, 25, 23, 24, 25, 26, 26, 27, 28, 12, 29, 13, 30, 14, 31, 21, 32, 16, 17, 33, 18, 34, 35, 19, 36, 37, 20, 38, 39, 20, 40, 41, 42, 43, 44, 45, 24, 47, 26, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 30, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 31, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 21, below 32, parity clockwise, type tetrahedral } }, 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 { { 28222, 10, -4 }, { 50032, 10, -4 }, { 15441, 10, -4 }, { 20408, 10, -4 }, { 23199, 10, -4 }, { -19606, 10, -4 }, { 2182, 10, -4 }, { 15533, 10, -4 }, { -16852, 10, -4 }, { -14264, 10, -4 }, { 331, 10, -2 }, { 35985, 10, -4 }, { 28909, 10, -4 }, { 29442, 10, -4 }, { -34046, 10, -4 }, { -39559, 10, -4 }, { -40275, 10, -4 }, { -38712, 10, -4 }, { -39434, 10, -4 }, { -45237, 10, -4 }, { 18672, 10, -4 }, { 9586, 10, -4 }, { 26288, 10, -4 }, { 5024, 10, -4 }, { -10967, 10, -4 }, { -8755, 10, -4 }, { -5669, 10, -4 }, { -28645, 10, -4 }, { 42028, 10, -4 }, { 32623, 10, -4 }, { 33634, 10, -4 }, { 39348, 10, -4 }, { -36707, 10, -4 }, { -50102, 10, -4 }, { -34429, 10, -4 }, { -35436, 10, -4 }, { -5084, 10, -3 }, { -43612, 10, -4 }, { -28211, 10, -4 }, { -29011, 10, -4 }, { -44874, 10, -4 }, { -56043, 10, -4 }, { -43878, 10, -4 }, { 8661, 10, -4 }, { 19319, 10, -4 }, { -15413, 10, -4 }, { 36489, 10, -4 }, { 54213, 10, -4 }, { 15648, 10, -4 }, { 1343, 10, -3 }, { -11532, 10, -4 }, { 888, 10, -4 }, { 22, 10, -3 }, { -31436, 10, -4 }, { -33514, 10, -4 }, { -32715, 10, -4 } }, y { { -10818, 10, -4 }, { -8016, 10, -4 }, { -17847, 10, -4 }, { -35203, 10, -4 }, { 11317, 10, -4 }, { -839, 10, -3 }, { -736, 10, -4 }, { 32208, 10, -4 }, { 14532, 10, -4 }, { 38242, 10, -4 }, { -116, 10, -4 }, { -6093, 10, -4 }, { -19502, 10, -4 }, { -23208, 10, -4 }, { -7048, 10, -4 }, { -4795, 10, -4 }, { -19408, 10, -4 }, { -17301, 10, -4 }, { -31863, 10, -4 }, { -29337, 10, -4 }, { -32811, 10, -4 }, { 10391, 10, -4 }, { 24613, 10, -4 }, { 2345, 10, -3 }, { 2347, 10, -4 }, { 25334, 10, -4 }, { 49878, 10, -4 }, { 40179, 10, -4 }, { 4087, 10, -4 }, { 348, 10, -4 }, { -27165, 10, -4 }, { -27183, 10, -4 }, { 1543, 10, -4 }, { -1838, 10, -4 }, { 3461, 10, -4 }, { -2146, 10, -3 }, { -17343, 10, -4 }, { -15378, 10, -4 }, { -19577, 10, -4 }, { -35133, 10, -4 }, { -40087, 10, -4 }, { -27637, 10, -4 }, { -38239, 10, -4 }, { -28598, 10, -4 }, { -42337, 10, -4 }, { -17611, 10, -4 }, { 28135, 10, -4 }, { 758, 10, -4 }, { -15002, 10, -4 }, { -414, 10, -2 }, { 59127, 10, -4 }, { 50937, 10, -4 }, { 4954, 10, -3 }, { 50737, 10, -4 }, { 34882, 10, -4 }, { 36429, 10, -4 } }, z { { -10435, 10, -4 }, { 13266, 10, -4 }, { 15752, 10, -4 }, { -21851, 10, -4 }, { -1605, 10, -4 }, { -4746, 10, -4 }, { -3331, 10, -4 }, { -285, 10, -4 }, { -2878, 10, -4 }, { -95, 10, -3 }, { -2096, 10, -4 }, { 11733, 10, -4 }, { 11495, 10, -4 }, { -3265, 10, -4 }, { -5191, 10, -4 }, { 8924, 10, -4 }, { -11759, 10, -4 }, { 17676, 10, -4 }, { -2931, 10, -4 }, { 10948, 10, -4 }, { -7977, 10, -4 }, { -2193, 10, -4 }, { -461, 10, -4 }, { -136, 10, -3 }, { -3592, 10, -4 }, { -1738, 10, -4 }, { 276, 10, -4 }, { -1425, 10, -4 }, { -6874, 10, -4 }, { 19928, 10, -4 }, { 17718, 10, -4 }, { -5822, 10, -4 }, { -11487, 10, -4 }, { 8119, 10, -4 }, { 13982, 10, -4 }, { -21386, 10, -4 }, { -13903, 10, -4 }, { 27289, 10, -4 }, { 19876, 10, -4 }, { -2006, 10, -4 }, { -7718, 10, -4 }, { 10125, 10, -4 }, { 17191, 10, -4 }, { -6665, 10, -4 }, { -2632, 10, -4 }, { -4922, 10, -4 }, { 216, 10, -4 }, { 12924, 10, -4 }, { 25047, 10, -4 }, { -24584, 10, -4 }, { 78, 10, -3 }, { -8433, 10, -4 }, { 9505, 10, -4 }, { -623, 10, -4 }, { 6837, 10, -4 }, { -10879, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043C677400000001" }, { 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 { 723579, 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 { 71186, 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 { "11578080 2 17631146693923915953", "12156800 1 14150832641066908474", "12553582 1 18411425033074576407", "12788726 201 18261966136935675841", "13140716 1 18409727357056765921", "138480 1 15168540388871924669", "14178342 30 18193543485790448400", "14790565 3 17760659461144924437", "16719943 64 16824752457583525406", "19319366 153 17753891924768608268", "20645477 70 18265603467730356151", "20739085 24 18196665192126898181", "21421861 104 18336559269090776569", "21796203 349 18047779235962081746", "2255824 54 17907584975307702053", "23184049 29 18336825290822583428", "23557571 272 18197207045528184850", "23558518 356 18260271832351596224", "3178227 256 17686629347514599969", "463206 1 18190180285669073963", "5309563 4 18265897032892090647", "6287921 2 18059869388517677599", "6443956 14 18263644129287563357", "7097593 13 18195824070691125291", "79837 15 17763748693939998649", "86090 222 16881056704976089035", "9709674 26 17982440504331363310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52286, 10, -2 }, { 839, 10, -2 }, { 613, 10, -2 }, { 13, 10, -1 }, { 44, 10, -1 }, { 611, 10, -2 }, { -11, 10, -2 }, { -787, 10, -2 }, { -219, 10, -2 }, { 103, 10, -2 }, { 91, 10, -2 }, { 1, 10, -2 }, { -139, 10, -2 }, { 48, 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 { 1113422, 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 { 288, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 187, 113, 110, 199, 212, 35, 46, 220, 99, 144, 25, 211, 202, 116, 64, 107, 216, 118, 155, 173, 178, 38, 185, 136, 89, 16, 79, 27, 206, 24, 209, 174, 170, 6, 205, 126, 121, 154, 50, 54, 87, 117, 101, 73, 196, 176, 96, 93, 43, 165, 140, 177, 115, 190, 139, 72, 106, 164, 120, 85, 198, 33, 125, 147, 15, 111, 98, 21, 184, 13, 169, 138, 76, 186, 207, 150, 102, 97, 175, 180, 44, 29, 70, 95, 208, 103, 151, 145, 160, 135, 183, 201, 5, 49, 56, 166, 141, 123, 153, 217, 204, 4, 90, 159, 114, 100, 84, 213, 23, 36, 200, 157, 60, 156, 31, 129, 105, 193, 133, 57, 179, 61, 203, 20, 195, 158, 131, 197, 215, 62, 45, 119, 53, 92, 74, 17, 171, 161, 82, 109, 210, 194, 218, 167, 149, 219, 22, 191, 162, 51, 58, 88, 3, 37, 41, 137, 12, 168, 86, 42, 143, 134, 127, 75, 128, 214, 59, 94, 78, 132, 122, 188, 142, 26, 18, 130, 83, 11, 8, 68, 48, 77, 146, 52, 67, 152, 40, 47, 34, 192, 172, 32, 91, 55, 14, 28, 65, 181, 112, 148, 2, 10, 81, 124, 39, 104, 163, 182, 9, 63, 66, 80, 69, 108, 71, 189, 7, 30, 19 } } } } }, 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 { "28", "1 -0.56", "10 -0.84", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.37", "2 -0.68", "21 0.28", "22 0.11", "23 0.04", "24 0.23", "25 0.72", "26 0.41", "27 0.37", "28 0.37", "3 -0.68", "4 -0.68", "46 0.4", "47 0.15", "48 0.4", "49 0.4", "5 0.05", "50 0.4", "6 -0.87", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 72, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 donor", "3 5 8 23 cation", "4 6 7 9 25 cation", "5 1 11 12 13 14 rings", "5 5 8 22 23 24 rings", "6 15 16 17 18 19 20 rings", "6 7 9 22 24 25 26 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }