PC-Compounds ::= { { id { id cid 72801 }, 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, 59, 60, 61, 62 }, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 15, 21, 16, 22, 17, 23, 18, 24, 20, 25, 19, 26, 9, 10, 11, 12, 13, 14, 15, 27, 28, 17, 29, 30, 18, 31, 32, 16, 33, 34, 19, 35, 36, 20, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 22, 51, 52, 53, 54, 25, 55, 56, 26, 57, 58, 59, 60, 61, 62 }, order { 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, 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, 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, 59, 60, 61, 62 }, conformers { { x { { 12592, 10, -4 }, { -15391, 10, -4 }, { 15396, 10, -4 }, { 12586, 10, -4 }, { -12736, 10, -4 }, { -12049, 10, -4 }, { 29672, 10, -4 }, { -29932, 10, -4 }, { 34037, 10, -4 }, { 35714, 10, -4 }, { 33329, 10, -4 }, { -35211, 10, -4 }, { -34356, 10, -4 }, { -34031, 10, -4 }, { 26321, 10, -4 }, { -29399, 10, -4 }, { 27446, 10, -4 }, { 26774, 10, -4 }, { -25959, 10, -4 }, { -22333, 10, -4 }, { 5206, 10, -4 }, { -9165, 10, -4 }, { 7061, 10, -4 }, { 6088, 10, -4 }, { -2723, 10, -4 }, { -8939, 10, -4 }, { 44754, 10, -4 }, { 32655, 10, -4 }, { 46021, 10, -4 }, { 36277, 10, -4 }, { 44223, 10, -4 }, { 29899, 10, -4 }, { -46161, 10, -4 }, { -32592, 10, -4 }, { -33458, 10, -4 }, { -4497, 10, -3 }, { -37785, 10, -4 }, { -42332, 10, -4 }, { 30586, 10, -4 }, { 27178, 10, -4 }, { -34129, 10, -4 }, { -31315, 10, -4 }, { 33211, 10, -4 }, { 25169, 10, -4 }, { 29365, 10, -4 }, { 30325, 10, -4 }, { -26839, 10, -4 }, { -29704, 10, -4 }, { -26166, 10, -4 }, { -17492, 10, -4 }, { 5542, 10, -4 }, { 9699, 10, -4 }, { -9487, 10, -4 }, { -14513, 10, -4 }, { 13141, 10, -4 }, { 1573, 10, -4 }, { 958, 10, -3 }, { 8538, 10, -4 }, { -7531, 10, -4 }, { 229, 10, -3 }, { -12122, 10, -4 }, { -14067, 10, -4 } }, y { { -26276, 10, -4 }, { -24831, 10, -4 }, { 16667, 10, -4 }, { 12856, 10, -4 }, { 8375, 10, -4 }, { 23317, 10, -4 }, { -1739, 10, -4 }, { 592, 10, -4 }, { -15377, 10, -4 }, { 8103, 10, -4 }, { 1195, 10, -4 }, { -11422, 10, -4 }, { 12663, 10, -4 }, { 1071, 10, -4 }, { -26767, 10, -4 }, { -24584, 10, -4 }, { 9638, 10, -4 }, { 13877, 10, -4 }, { 25038, 10, -4 }, { -2161, 10, -4 }, { -3699, 10, -3 }, { -36437, 10, -4 }, { 18601, 10, -4 }, { 24598, 10, -4 }, { 704, 10, -3 }, { 22951, 10, -4 }, { -16628, 10, -4 }, { -16677, 10, -4 }, { 5256, 10, -4 }, { 18029, 10, -4 }, { 1852, 10, -4 }, { -6957, 10, -4 }, { -11713, 10, -4 }, { -10814, 10, -4 }, { 10977, 10, -4 }, { 14693, 10, -4 }, { 11015, 10, -4 }, { -5821, 10, -4 }, { -36283, 10, -4 }, { -26496, 10, -4 }, { -32891, 10, -4 }, { -25983, 10, -4 }, { 15605, 10, -4 }, { 1, 10, -4 }, { 14781, 10, -4 }, { 22907, 10, -4 }, { 27529, 10, -4 }, { 33755, 10, -4 }, { -296, 10, -3 }, { -11622, 10, -4 }, { -35951, 10, -4 }, { -46544, 10, -4 }, { -35793, 10, -4 }, { -454, 10, -2 }, { 19779, 10, -4 }, { 27937, 10, -4 }, { 33282, 10, -4 }, { 25915, 10, -4 }, { 7555, 10, -4 }, { -2625, 10, -4 }, { 13335, 10, -4 }, { 31126, 10, -4 } }, z { { 189, 10, -4 }, { 6692, 10, -4 }, { -17742, 10, -4 }, { 19602, 10, -4 }, { -20525, 10, -4 }, { 8934, 10, -4 }, { 1199, 10, -4 }, { 2337, 10, -4 }, { -2657, 10, -4 }, { -8068, 10, -4 }, { 15216, 10, -4 }, { 9167, 10, -4 }, { 9619, 10, -4 }, { -11855, 10, -4 }, { 4058, 10, -4 }, { 3994, 10, -4 }, { -20852, 10, -4 }, { 20811, 10, -4 }, { 6192, 10, -4 }, { -21163, 10, -4 }, { 6101, 10, -4 }, { 1204, 10, -4 }, { -29181, 10, -4 }, { 24492, 10, -4 }, { -30631, 10, -4 }, { 22867, 10, -4 }, { -634, 10, -4 }, { -13455, 10, -4 }, { -10545, 10, -4 }, { -3503, 10, -4 }, { 16348, 10, -4 }, { 21661, 10, -4 }, { 8513, 10, -4 }, { 19812, 10, -4 }, { 20415, 10, -4 }, { 7692, 10, -4 }, { -14569, 10, -4 }, { -13848, 10, -4 }, { 649, 10, -4 }, { 14962, 10, -4 }, { 9365, 10, -4 }, { -6694, 10, -4 }, { -28022, 10, -4 }, { -25504, 10, -4 }, { 31429, 10, -4 }, { 15753, 10, -4 }, { -4428, 10, -4 }, { 11694, 10, -4 }, { -31407, 10, -4 }, { -18571, 10, -4 }, { 17006, 10, -4 }, { 3175, 10, -4 }, { -9728, 10, -4 }, { 4533, 10, -4 }, { -38222, 10, -4 }, { -27542, 10, -4 }, { 18789, 10, -4 }, { 35086, 10, -4 }, { -4046, 10, -3 }, { -29483, 10, -4 }, { 27014, 10, -4 }, { 28049, 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 "00011C6100000001" }, { 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 { 613101, 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 { 40607, 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 { "10064457 181 18410859832805932294", "10708813 3 18116737169192678054", "10816530 23 18040984150897240717", "11244481 83 17050232051585304685", "12104220 1 18411984646835369276", "12156800 1 16252593372734945019", "12539773 59 17751377276787320097", "12596599 1 17603589590714781465", "13122387 1 16541587518594308059", "13512321 179 13671918954400354622", "13615921 28 17626934288572625792", "14114207 22 16318378935825576801", "14279260 333 17771070385394239974", "17921350 177 17274536499850275448", "19930381 70 18127674132119970755", "20397935 3 18052551150733593816", "20764821 26 17981317112342731682", "35225 105 18201450150682447109", "3524813 1 18335691732905032786", "539174 4 17978511931746877695", "58250162 1 17254565318282157758", "6287921 2 18263381212764812047" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48989, 10, -2 }, { 636, 10, -2 }, { 426, 10, -2 }, { 305, 10, -2 }, { 6, 10, -2 }, { 367, 10, -2 }, { 17, 10, -1 }, { 41, 10, -2 }, { -61, 10, -2 }, { -52, 10, -2 }, { -194, 10, -2 }, { 69, 10, -2 }, { -281, 10, -2 }, { -31, 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 { 939864, 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 { 2973, 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 "2010.05.05" }, value ivec { 1, 8, 6, 4, 5, 7, 2, 3 } } } } }, 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 { "26", "1 -0.56", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.27", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "25 0.28", "26 0.28", "3 -0.56", "4 -0.56", "5 -0.56", "6 -0.56", "7 -0.81", "8 -0.81", "9 0.27" } }, { 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 { 48, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation" } } }, count { heavy-atom 26, 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 } } }