PC-Compounds ::= { { id { id cid 60424404 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 17, 22, 19, 23, 21, 24, 9, 10, 11, 7, 8, 9, 25, 8, 26, 27, 28, 29, 30, 31, 12, 32, 33, 13, 14, 34, 35, 15, 36, 37, 38, 39, 16, 40, 17, 18, 20, 19, 41, 21, 21, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { 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, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 11, lbottom 36, right 15, rtop 40, rbottom 16, parity opposite, type planar } }, 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 }, conformers { { x { { -25399, 10, -4 }, { 22043, 10, -4 }, { 34658, 10, -4 }, { 5475, 10, -3 }, { -33026, 10, -4 }, { -51598, 10, -4 }, { -50375, 10, -4 }, { -63897, 10, -4 }, { -47032, 10, -4 }, { -30552, 10, -4 }, { -23116, 10, -4 }, { -29901, 10, -4 }, { -9012, 10, -4 }, { -27109, 10, -4 }, { 689, 10, -4 }, { 14892, 10, -4 }, { 2498, 10, -3 }, { 18183, 10, -4 }, { 31562, 10, -4 }, { 38359, 10, -4 }, { 41651, 10, -4 }, { 21048, 10, -4 }, { 2376, 10, -3 }, { 64441, 10, -4 }, { -50082, 10, -4 }, { -47784, 10, -4 }, { -46598, 10, -4 }, { -69037, 10, -4 }, { -70407, 10, -4 }, { -53124, 10, -4 }, { -48275, 10, -4 }, { -38508, 10, -4 }, { -21268, 10, -4 }, { -22171, 10, -4 }, { -39383, 10, -4 }, { -6894, 10, -4 }, { -34913, 10, -4 }, { -17478, 10, -4 }, { -26802, 10, -4 }, { -1749, 10, -4 }, { 10107, 10, -4 }, { 45721, 10, -4 }, { 18331, 10, -4 }, { 30673, 10, -4 }, { 13306, 10, -4 }, { 17972, 10, -4 }, { 17506, 10, -4 }, { 28056, 10, -4 }, { 74301, 10, -4 }, { 64127, 10, -4 }, { 63554, 10, -4 } }, y { { -18297, 10, -4 }, { -28491, 10, -4 }, { 24258, 10, -4 }, { 5265, 10, -4 }, { 3381, 10, -4 }, { -4114, 10, -4 }, { -18291, 10, -4 }, { -12534, 10, -4 }, { -638, 10, -4 }, { 17603, 10, -4 }, { -6302, 10, -4 }, { 25552, 10, -4 }, { -143, 10, -3 }, { 40339, 10, -4 }, { -9622, 10, -4 }, { -5879, 10, -4 }, { -15408, 10, -4 }, { 7436, 10, -4 }, { 11223, 10, -4 }, { -11622, 10, -4 }, { 1693, 10, -4 }, { -32408, 10, -4 }, { 33364, 10, -4 }, { -5081, 10, -4 }, { 3861, 10, -4 }, { -19888, 10, -4 }, { -25873, 10, -4 }, { -16116, 10, -4 }, { -10294, 10, -4 }, { 752, 10, -3 }, { -9164, 10, -4 }, { 2157, 10, -3 }, { 18869, 10, -4 }, { 21456, 10, -4 }, { 24542, 10, -4 }, { 8577, 10, -4 }, { 44877, 10, -4 }, { 41758, 10, -4 }, { 45669, 10, -4 }, { -19723, 10, -4 }, { 14538, 10, -4 }, { -19503, 10, -4 }, { -42994, 10, -4 }, { -31114, 10, -4 }, { -26654, 10, -4 }, { 34131, 10, -4 }, { 30957, 10, -4 }, { 43263, 10, -4 }, { -461, 10, -4 }, { -9402, 10, -4 }, { -12678, 10, -4 } }, z { { -6801, 10, -4 }, { -318, 10, -3 }, { 6866, 10, -4 }, { 4053, 10, -4 }, { -3324, 10, -4 }, { 1047, 10, -3 }, { 15236, 10, -4 }, { 12205, 10, -4 }, { -3291, 10, -4 }, { -1028, 10, -4 }, { -5163, 10, -4 }, { -14014, 10, -4 }, { -4756, 10, -4 }, { -11727, 10, -4 }, { -433, 10, -4 }, { 727, 10, -4 }, { -694, 10, -4 }, { 3271, 10, -4 }, { 4388, 10, -4 }, { 426, 10, -4 }, { 2968, 10, -4 }, { -16852, 10, -4 }, { 8184, 10, -4 }, { 2469, 10, -4 }, { 1764, 10, -3 }, { 25632, 10, -4 }, { 8496, 10, -4 }, { 3371, 10, -4 }, { 20567, 10, -4 }, { -7349, 10, -4 }, { -10079, 10, -4 }, { 5395, 10, -4 }, { 4639, 10, -4 }, { -20615, 10, -4 }, { -19431, 10, -4 }, { -8283, 10, -4 }, { -5537, 10, -4 }, { -6719, 10, -4 }, { -2128, 10, -3 }, { 2772, 10, -4 }, { 4599, 10, -4 }, { -764, 10, -4 }, { -17188, 10, -4 }, { -21903, 10, -4 }, { -22021, 10, -4 }, { -1086, 10, -4 }, { 16849, 10, -4 }, { 10047, 10, -4 }, { 363, 10, -3 }, { -7591, 10, -4 }, { 10309, 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 "039A00D400000003" }, { 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 { 904167, 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 { 30452, 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 { "10 15 18335413621573030392", "105312 117 13038917599434338489", "11370993 144 18199197187707980651", "11646440 116 18060699498927662000", "12236239 1 17060339647500350386", "12596602 18 16805320024117954368", "13073987 5 18114456765418995426", "13583140 156 18339635647138567111", "14341114 176 18409168852425683192", "14466204 15 18339626868626632952", "14849402 71 18197781201236502080", "15081414 286 18202286862521143708", "15806764 133 18127703629743785031", "17349148 13 15213018258751614491", "1768 85 18127689542193701041", "17844677 252 18200886088833662371", "19433438 28 18334572460111219713", "21267235 1 18412269432614329210", "21279426 13 18196369218063270142", "21709351 56 18272638074420805374", "22122407 14 17417548989991272515", "23557571 272 17967816046489437445", "2838139 119 14116082894494655714", "3178227 256 18411985793206353314", "350125 39 18410857689427561768", "3545911 37 18272369771829443522", "46194498 28 18410016546105632340", "5104073 3 18265329512755798563", "59755656 215 18410011022498108222", "621550 34 18411421743424695239" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46545, 10, -2 }, { 1379, 10, -2 }, { 382, 10, -2 }, { 12, 10, -1 }, { 281, 10, -2 }, { 288, 10, -2 }, { 13, 10, -2 }, { -288, 10, -2 }, { -468, 10, -2 }, { 56, 10, -2 }, { 12, 10, -1 }, { 102, 10, -2 }, { -14, 10, -2 }, { 329, 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 { 948701, 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 { 272, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 51, 34, 47, 41, 2, 45, 22, 57, 11, 17, 42, 6, 31, 43, 37, 8, 27, 55, 14, 48, 18, 52, 36, 46, 29, 56, 10, 28, 15, 23, 19, 40, 39, 33, 53, 38, 54, 16, 24, 4, 1, 50, 30, 35, 21, 32, 7, 25, 13, 9, 20, 49, 5, 44, 12, 26 } } } } }, 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 { "31", "1 -0.57", "10 0.3", "11 0.62", "13 -0.14", "15 -0.18", "16 0.03", "17 0.08", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 0.28", "23 0.28", "24 0.28", "25 0.1", "26 0.1", "27 0.1", "28 0.1", "29 0.1", "3 -0.36", "36 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.66", "6 -0.19", "7 -0.2", "8 -0.2", "9 0.4" } }, { 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 { 106, 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 { "6", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }