PC-Compounds ::= { { id { id cid 24860889 }, 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, 63 }, element { f, f, f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 29, 29, 30, 30, 30, 31, 31 }, aid2 { 28, 28, 28, 21, 58, 21, 8, 11, 12, 9, 10, 13, 32, 9, 14, 33, 34, 35, 11, 36, 37, 38, 39, 15, 20, 40, 21, 41, 42, 17, 18, 16, 43, 44, 19, 45, 46, 22, 48, 23, 49, 24, 25, 47, 27, 26, 50, 26, 51, 52, 53, 54, 55, 56, 57, 28, 29, 30, 31, 59, 60, 61, 62, 63 }, order { single, single, single, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, triple, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 9, top 10, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 15, bottom 20, below 40, 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, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 59355, 10, -4 }, { 5755, 10, -3 }, { 58383, 10, -4 }, { -29922, 10, -4 }, { -2391, 10, -3 }, { -1058, 10, -3 }, { -23833, 10, -4 }, { -4816, 10, -4 }, { -8677, 10, -4 }, { -29253, 10, -4 }, { -25198, 10, -4 }, { -759, 10, -3 }, { -27387, 10, -4 }, { 1039, 10, -3 }, { -12627, 10, -4 }, { -5647, 10, -4 }, { 18268, 10, -4 }, { 16411, 10, -4 }, { -10403, 10, -4 }, { -1394, 10, -3 }, { -26771, 10, -4 }, { 32166, 10, -4 }, { 3031, 10, -3 }, { -79, 10, -2 }, { -3401, 10, -4 }, { 38188, 10, -4 }, { -19089, 10, -4 }, { 53049, 10, -4 }, { -25281, 10, -4 }, { -40235, 10, -4 }, { -17611, 10, -4 }, { -28401, 10, -4 }, { -9028, 10, -4 }, { -4739, 10, -4 }, { -3977, 10, -4 }, { -25506, 10, -4 }, { -40194, 10, -4 }, { -30476, 10, -4 }, { -29347, 10, -4 }, { 3248, 10, -4 }, { -37688, 10, -4 }, { -20701, 10, -4 }, { -1061, 10, -3 }, { -23435, 10, -4 }, { 5199, 10, -4 }, { -7432, 10, -4 }, { -2119, 10, -3 }, { 13777, 10, -4 }, { 10407, 10, -4 }, { 3822, 10, -3 }, { 34816, 10, -4 }, { 2583, 10, -4 }, { -14158, 10, -4 }, { -10328, 10, -4 }, { -5365, 10, -4 }, { 7444, 10, -4 }, { -7002, 10, -4 }, { -29616, 10, -4 }, { -44831, 10, -4 }, { -43797, 10, -4 }, { -43813, 10, -4 }, { -21987, 10, -4 }, { -6785, 10, -4 } }, y { { -17564, 10, -4 }, { -5897, 10, -4 }, { 4134, 10, -4 }, { -60298, 10, -4 }, { -48162, 10, -4 }, { 2387, 10, -4 }, { -24015, 10, -4 }, { -8864, 10, -4 }, { -22527, 10, -4 }, { -12146, 10, -4 }, { 1063, 10, -4 }, { 15403, 10, -4 }, { -3723, 10, -3 }, { -8292, 10, -4 }, { 26593, 10, -4 }, { 40035, 10, -4 }, { -8573, 10, -4 }, { -7488, 10, -4 }, { 51305, 10, -4 }, { 16147, 10, -4 }, { -48761, 10, -4 }, { -8051, 10, -4 }, { -6968, 10, -4 }, { 48088, 10, -4 }, { 6441, 10, -3 }, { -7249, 10, -4 }, { 16713, 10, -4 }, { -6677, 10, -4 }, { 17338, 10, -4 }, { 16545, 10, -4 }, { 18601, 10, -4 }, { -23668, 10, -4 }, { -8896, 10, -4 }, { -30591, 10, -4 }, { -23794, 10, -4 }, { -12481, 10, -4 }, { -12687, 10, -4 }, { 1679, 10, -4 }, { 882, 10, -3 }, { 1665, 10, -3 }, { -36805, 10, -4 }, { -39256, 10, -4 }, { 23682, 10, -4 }, { 28203, 10, -4 }, { 3874, 10, -3 }, { 43052, 10, -4 }, { 52734, 10, -4 }, { -9093, 10, -4 }, { -7254, 10, -4 }, { -8251, 10, -4 }, { -6339, 10, -4 }, { 45461, 10, -4 }, { 39791, 10, -4 }, { 56706, 10, -4 }, { 67068, 10, -4 }, { 63634, 10, -4 }, { 72645, 10, -4 }, { -68038, 10, -4 }, { 24794, 10, -4 }, { 171, 10, -2 }, { 7105, 10, -4 }, { 19101, 10, -4 }, { 19166, 10, -4 } }, z { { -1879, 10, -4 }, { 16315, 10, -4 }, { -2961, 10, -4 }, { -12147, 10, -4 }, { 6146, 10, -4 }, { -8709, 10, -4 }, { -86, 10, -2 }, { -912, 10, -4 }, { -7044, 10, -4 }, { -16559, 10, -4 }, { -10058, 10, -4 }, { -2585, 10, -4 }, { -15361, 10, -4 }, { 233, 10, -4 }, { -1188, 10, -3 }, { -9279, 10, -4 }, { -11276, 10, -4 }, { 12789, 10, -4 }, { -18647, 10, -4 }, { 10682, 10, -4 }, { -5717, 10, -4 }, { -10227, 10, -4 }, { 13837, 10, -4 }, { -33387, 10, -4 }, { -14963, 10, -4 }, { 2329, 10, -4 }, { 21521, 10, -4 }, { 3442, 10, -4 }, { 3436, 10, -3 }, { 35247, 10, -4 }, { 45292, 10, -4 }, { 1388, 10, -4 }, { 9237, 10, -4 }, { -724, 10, -4 }, { -1689, 10, -3 }, { -26875, 10, -4 }, { -17133, 10, -4 }, { -466, 10, -4 }, { -16571, 10, -4 }, { -1561, 10, -4 }, { -19105, 10, -4 }, { -23802, 10, -4 }, { -22259, 10, -4 }, { -1088, 10, -3 }, { -10364, 10, -4 }, { 1119, 10, -4 }, { -17231, 10, -4 }, { -21157, 10, -4 }, { 21844, 10, -4 }, { -1925, 10, -3 }, { 23703, 10, -4 }, { -35163, 10, -4 }, { -36803, 10, -4 }, { -39702, 10, -4 }, { -4522, 10, -4 }, { -16288, 10, -4 }, { -21221, 10, -4 }, { -6129, 10, -4 }, { 29697, 10, -4 }, { 4559, 10, -3 }, { 30997, 10, -4 }, { 5521, 10, -3 }, { 4465, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017B58D900000001" }, { 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 { 515303, 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 { 35577, 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 { "10006869 2 17680184877883632604", "10721379 63 17686905320838411583", "11488393 25 17323228694218764443", "11582403 64 16813466043881078677", "11763715 3 18188220904793333230", "12058002 1 17916329211316590181", "12160290 23 17914867929592187390", "12293681 160 17844504657861962247", "12788726 201 17970885830834331583", "14028597 1 17119196723946942153", "14468879 13 17613718119941848577", "15475509 84 17840605996036784323", "20600515 1 18341894138395326647", "20642791 239 18189897702616616421", "21033648 144 18200298950110064376", "21120745 212 17985563370583309240", "21927370 108 18189906498873584578", "23559900 14 17687154884456799239", "469060 322 18335431127669766129", "57527585 21 16341414069890575536", "59444896 2 17619952711985779641", "59755656 520 17773044051150625138", "7288768 16 17559123072723319074", "9981440 41 17759508981102712784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59942, 10, -2 }, { 854, 10, -2 }, { 805, 10, -2 }, { 359, 10, -2 }, { 898, 10, -2 }, { 898, 10, -2 }, { -432, 10, -2 }, { -193, 10, -2 }, { 583, 10, -2 }, { -1413, 10, -2 }, { -109, 10, -2 }, { 563, 10, -2 }, { -3, 10, 0 }, { 575, 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 { 1230941, 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 { 3465, 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 "2010.05.05" }, value ivec { 1, 17, 9, 19, 16, 10, 12, 14, 6, 13, 7, 18, 5, 11, 15, 4, 2, 8, 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 { "30", "1 -0.34", "11 0.27", "12 0.47", "13 0.06", "14 -0.14", "17 -0.15", "18 -0.15", "2 -0.34", "20 -0.2", "21 0.66", "22 -0.15", "23 -0.15", "26 -0.14", "27 -0.06", "28 1.16", "29 -0.07", "3 -0.34", "30 0.14", "31 -0.3", "4 -0.65", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "58 0.5", "6 -0.81", "62 0.15", "63 0.15", "8 0.41" } }, { 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 { 92, 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 4 acceptor", "1 5 acceptor", "1 6 cation", "3 19 24 25 hydrophobe", "3 4 5 21 anion", "6 14 17 18 22 23 26 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }