PC-Compounds ::= { { id { id cid 654950 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 22, 24, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 14, 20, 25, 26, 23, 25, 6, 10, 12, 13, 10, 21, 14, 21, 23, 24, 41, 11, 13, 14, 15, 16, 28, 18, 29, 19, 30, 18, 19, 22, 31, 32, 23, 33, 34, 35, 36, 37, 38, 25, 39, 40, 27, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, double, single, single, single, double, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 33514, 10, -4 }, { 13751, 10, -4 }, { 46446, 10, -4 }, { 17612, 10, -4 }, { -11904, 10, -4 }, { -4791, 10, -4 }, { -9233, 10, -4 }, { 1331, 10, -3 }, { 35087, 10, -4 }, { -4815, 10, -4 }, { 7857, 10, -4 }, { -25207, 10, -4 }, { 7234, 10, -4 }, { 17094, 10, -4 }, { -294, 10, -2 }, { -34114, 10, -4 }, { -51727, 10, -4 }, { -42713, 10, -4 }, { -47429, 10, -4 }, { 42291, 10, -4 }, { 564, 10, -4 }, { -65961, 10, -4 }, { 41555, 10, -4 }, { 33288, 10, -4 }, { 20776, 10, -4 }, { 173, 10, -3 }, { -4814, 10, -4 }, { 14983, 10, -4 }, { -22588, 10, -4 }, { -31455, 10, -4 }, { -45942, 10, -4 }, { -54395, 10, -4 }, { 52841, 10, -4 }, { 38238, 10, -4 }, { -2132, 10, -4 }, { -71857, 10, -4 }, { -70298, 10, -4 }, { -66839, 10, -4 }, { 32848, 10, -4 }, { 4196, 10, -3 }, { 31722, 10, -4 }, { 4142, 10, -4 }, { -5086, 10, -4 }, { -7089, 10, -4 }, { 1939, 10, -4 }, { -14078, 10, -4 } }, y { { 25797, 10, -4 }, { -23048, 10, -4 }, { -812, 10, -4 }, { -41756, 10, -4 }, { 6747, 10, -4 }, { 1777, 10, -4 }, { 21748, 10, -4 }, { 31014, 10, -4 }, { -10483, 10, -4 }, { 15301, 10, -4 }, { 15981, 10, -4 }, { 298, 10, -3 }, { 744, 10, -3 }, { 24202, 10, -4 }, { -9581, 10, -4 }, { 11834, 10, -4 }, { -4525, 10, -4 }, { -13349, 10, -4 }, { 8067, 10, -4 }, { 12506, 10, -4 }, { 29388, 10, -4 }, { -8555, 10, -4 }, { -138, 10, -4 }, { -23607, 10, -4 }, { -30568, 10, -4 }, { -28977, 10, -4 }, { -19382, 10, -4 }, { 5045, 10, -4 }, { -16718, 10, -4 }, { 21938, 10, -4 }, { -2319, 10, -3 }, { 15078, 10, -4 }, { 15259, 10, -4 }, { 11213, 10, -4 }, { 3498, 10, -3 }, { -5745, 10, -4 }, { -3731, 10, -4 }, { -19368, 10, -4 }, { -22722, 10, -4 }, { -29609, 10, -4 }, { -9025, 10, -4 }, { -3836, 10, -3 }, { -31013, 10, -4 }, { -987, 10, -3 }, { -17121, 10, -4 }, { -23586, 10, -4 } }, z { { -4821, 10, -4 }, { 10246, 10, -4 }, { -15524, 10, -4 }, { -258, 10, -3 }, { -7409, 10, -4 }, { -17698, 10, -4 }, { 11408, 10, -4 }, { 12426, 10, -4 }, { 2298, 10, -4 }, { 492, 10, -4 }, { -5024, 10, -4 }, { -5636, 10, -4 }, { -16193, 10, -4 }, { 1345, 10, -4 }, { -9834, 10, -4 }, { 304, 10, -4 }, { -2112, 10, -4 }, { -8066, 10, -4 }, { 2073, 10, -4 }, { 3974, 10, -4 }, { 16708, 10, -4 }, { -224, 10, -4 }, { -4259, 10, -4 }, { -3483, 10, -4 }, { 1333, 10, -4 }, { 15272, 10, -4 }, { 24983, 10, -4 }, { -23336, 10, -4 }, { -14395, 10, -4 }, { 321, 10, -3 }, { -11357, 10, -4 }, { 6594, 10, -4 }, { 4951, 10, -4 }, { 14052, 10, -4 }, { 25603, 10, -4 }, { -9008, 10, -4 }, { 8602, 10, -4 }, { 1283, 10, -4 }, { -14378, 10, -4 }, { -582, 10, -4 }, { 11771, 10, -4 }, { 20389, 10, -4 }, { 6938, 10, -4 }, { 20079, 10, -4 }, { 33301, 10, -4 }, { 28993, 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 "0009FE6600000004" }, { 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 { 598358, 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 { 45787, 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 { "1100329 8 18269831072832885166", "11014199 57 17762618387438933910", "11135609 187 18335424607704253876", "12107183 9 17910119010507951633", "12467345 10 18343863307981024027", "13402501 40 18187648054339219266", "13533116 47 18341045303161548055", "13583140 156 18341877615936136045", "13692114 37 18050272963147965403", "144659 178 18046068426187455125", "14787075 74 18335422361145759470", "14931854 50 18336553737468149526", "15927050 60 17839175556803453852", "17492 54 17749402463883633670", "19930381 70 18340204068548526778", "21197605 99 18118128206411663971", "21421861 104 18269849635407348689", "2818148 4 17765163769889343182", "345986 75 18129937875683396048", "4340502 62 18264202685595383924", "437795 51 18262247715503707347", "463206 1 18269834370956487143", "5104073 3 17487625349996456947", "5265222 85 17828497086895198236", "59755656 215 18333724741663533559", "70251023 43 18057619672211173310", "9981440 41 16332699598284591745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51698, 10, -2 }, { 1005, 10, -2 }, { 419, 10, -2 }, { 157, 10, -2 }, { 113, 10, -1 }, { 241, 10, -2 }, { 52, 10, -2 }, { 12, 10, -1 }, { -235, 10, -2 }, { -407, 10, -2 }, { 166, 10, -2 }, { -22, 10, -2 }, { 18, 10, -2 }, { -6, 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 { 1090385, 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 { 2925, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 130, 34, 32, 15, 1, 61, 79, 142, 35, 97, 102, 143, 59, 13, 29, 93, 98, 38, 39, 2, 18, 83, 108, 120, 3, 122, 72, 123, 16, 111, 94, 5, 22, 25, 85, 23, 14, 137, 109, 51, 17, 132, 156, 42, 57, 125, 10, 117, 40, 95, 41, 148, 6, 27, 78, 106, 88, 33, 112, 121, 116, 36, 124, 68, 92, 76, 107, 21, 56, 141, 118, 136, 149, 81, 110, 62, 145, 7, 101, 65, 99, 133, 113, 105, 43, 52, 70, 154, 66, 119, 71, 151, 86, 134, 12, 8, 44, 90, 74, 91, 80, 67, 37, 147, 158, 89, 47, 9, 127, 155, 152, 28, 54, 69, 114, 19, 11, 77, 60, 153, 96, 58, 48, 30, 139, 84, 100, 128, 103, 104, 46, 24, 63, 138, 31, 131, 140, 26, 49, 115, 55, 135, 45, 150, 75, 144, 53, 129, 64, 159, 73, 87, 82, 50, 20, 146, 157, 126 } } } } }, 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 { "32", "1 -0.33", "10 0.11", "12 -0.02", "13 0.14", "14 0.41", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.29", "21 0.47", "22 0.14", "23 0.57", "24 0.36", "25 0.66", "26 0.28", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "4 -0.57", "41 0.37", "5 0.59", "6 -0.71", "7 -0.57", "8 -0.62", "9 -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 { 9, 10, 0 } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 donor", "3 7 8 21 cation", "5 5 6 10 11 13 rings", "6 12 15 16 17 18 19 rings", "6 7 8 10 11 14 21 rings" } } }, count { heavy-atom 27, 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 2 } } }