PC-Compounds ::= { { id { id cid 70801940 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 23, 23, 24, 25, 25, 25, 26, 26 }, aid2 { 9, 22, 8, 49, 20, 25, 26, 27, 11, 22, 27, 11, 13, 14, 10, 15, 28, 18, 29, 30, 12, 17, 21, 31, 32, 33, 34, 35, 36, 37, 38, 39, 19, 22, 40, 41, 20, 42, 43, 44, 45, 27, 46, 47, 23, 24, 48, 24, 50, 53, 26, 51, 52, 54, 55 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, 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, double, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 15, below 28, parity any, 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 }, conformers { { x { { 2685, 10, -3 }, { -40913, 10, -4 }, { 2516, 10, -4 }, { 2943, 10, -3 }, { -43229, 10, -4 }, { 18318, 10, -4 }, { 33275, 10, -4 }, { -37922, 10, -4 }, { 13996, 10, -4 }, { 12364, 10, -4 }, { -36294, 10, -4 }, { -26755, 10, -4 }, { -25124, 10, -4 }, { -4975, 10, -3 }, { 12902, 10, -4 }, { 41742, 10, -4 }, { -16603, 10, -4 }, { 13813, 10, -4 }, { 42427, 10, -4 }, { -7456, 10, -4 }, { -2776, 10, -3 }, { 27563, 10, -4 }, { -8461, 10, -4 }, { -18611, 10, -4 }, { 7268, 10, -4 }, { 21797, 10, -4 }, { 34619, 10, -4 }, { 6005, 10, -4 }, { 19996, 10, -4 }, { 2564, 10, -4 }, { -22348, 10, -4 }, { -16746, 10, -4 }, { -26219, 10, -4 }, { -58797, 10, -4 }, { -47848, 10, -4 }, { -52031, 10, -4 }, { 20924, 10, -4 }, { 13916, 10, -4 }, { 3275, 10, -4 }, { 46301, 10, -4 }, { 47385, 10, -4 }, { -1622, 10, -3 }, { 6463, 10, -4 }, { 12196, 10, -4 }, { 23808, 10, -4 }, { 52823, 10, -4 }, { 38394, 10, -4 }, { -3565, 10, -3 }, { -49571, 10, -4 }, { -1362, 10, -4 }, { 6715, 10, -4 }, { 129, 10, -3 }, { -19404, 10, -4 }, { 22784, 10, -4 }, { 25759, 10, -4 } }, y { { -2448, 10, -3 }, { -16707, 10, -4 }, { 31719, 10, -4 }, { 25486, 10, -4 }, { 9358, 10, -4 }, { -5517, 10, -4 }, { 6869, 10, -4 }, { -12601, 10, -4 }, { -30719, 10, -4 }, { -40445, 10, -4 }, { 2793, 10, -4 }, { 9929, 10, -4 }, { -19938, 10, -4 }, { -16685, 10, -4 }, { -37938, 10, -4 }, { -671, 10, -3 }, { 17466, 10, -4 }, { -33534, 10, -4 }, { 842, 10, -3 }, { 24311, 10, -4 }, { 9236, 10, -4 }, { -11781, 10, -4 }, { 23619, 10, -4 }, { 1608, 10, -3 }, { 27289, 10, -4 }, { 31358, 10, -4 }, { 13124, 10, -4 }, { -23235, 10, -4 }, { -483, 10, -2 }, { -45324, 10, -4 }, { -18234, 10, -4 }, { -16771, 10, -4 }, { -30743, 10, -4 }, { -11177, 10, -4 }, { -14771, 10, -4 }, { -27333, 10, -4 }, { -45314, 10, -4 }, { -30896, 10, -4 }, { -4305, 10, -3 }, { -116, 10, -2 }, { -9645, 10, -4 }, { 18025, 10, -4 }, { -25493, 10, -4 }, { -40718, 10, -4 }, { -29259, 10, -4 }, { 11631, 10, -4 }, { 13316, 10, -4 }, { 3522, 10, -4 }, { -12997, 10, -4 }, { 28927, 10, -4 }, { 16361, 10, -4 }, { 31909, 10, -4 }, { 15558, 10, -4 }, { 42206, 10, -4 }, { 28701, 10, -4 } }, z { { 3555, 10, -4 }, { -182, 10, -2 }, { -802, 10, -4 }, { -4398, 10, -4 }, { -13464, 10, -4 }, { 13543, 10, -4 }, { -17467, 10, -4 }, { -4774, 10, -4 }, { 4402, 10, -4 }, { -7297, 10, -4 }, { -5475, 10, -4 }, { 287, 10, -3 }, { -912, 10, -4 }, { 3964, 10, -4 }, { 17765, 10, -4 }, { 6997, 10, -4 }, { -3022, 10, -4 }, { -20791, 10, -4 }, { 5045, 10, -4 }, { 4981, 10, -4 }, { 16766, 10, -4 }, { 8548, 10, -4 }, { 18877, 10, -4 }, { 24769, 10, -4 }, { -13455, 10, -4 }, { -14985, 10, -4 }, { -704, 10, -3 }, { 3665, 10, -4 }, { -6688, 10, -4 }, { -6755, 10, -4 }, { 9534, 10, -4 }, { -7233, 10, -4 }, { -2407, 10, -4 }, { 1142, 10, -4 }, { 14562, 10, -4 }, { 2731, 10, -4 }, { 18898, 10, -4 }, { 2609, 10, -3 }, { 18734, 10, -4 }, { -1698, 10, -4 }, { 15909, 10, -4 }, { -13868, 10, -4 }, { -21872, 10, -4 }, { -28891, 10, -4 }, { -22055, 10, -4 }, { 3819, 10, -4 }, { 13993, 10, -4 }, { 21555, 10, -4 }, { -20624, 10, -4 }, { 2516, 10, -3 }, { -14303, 10, -4 }, { -21388, 10, -4 }, { 35588, 10, -4 }, { -13847, 10, -4 }, { -2485, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04385A1400000001" }, { 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 { 597855, 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 { 45681, 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 { "11118852 30 18341894078360625518", "12156800 1 17189793071558761976", "12539773 59 18059849515903523517", "12596599 1 18127701435031469896", "13122387 1 16968015537190388422", "14117953 113 18121206598023195030", "15297060 5 17989495129691176522", "161222 619 18046657695869700499", "17138139 8 17767961296214919180", "20764821 26 16318931582178834926", "20775530 9 17980193093768805466", "21315764 371 18130783495078913376", "22113638 7 18193267718624742532", "238 59 17895201059827449840", "238918 7 15681657954086734569", "35225 105 17395326918784404614", "392239 28 17845073225263153976", "445580 102 18191595352802131147", "445580 8 18130507543208644735", "463206 1 18336265738283173961", "6287921 2 18128268787205258178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51456, 10, -2 }, { 841, 10, -2 }, { 538, 10, -2 }, { 2, 10, 0 }, { 342, 10, -2 }, { 299, 10, -2 }, { 24, 10, -2 }, { 15, 10, -1 }, { -114, 10, -2 }, { -302, 10, -2 }, { -79, 10, -2 }, { 23, 10, -2 }, { -5, 10, -2 }, { -184, 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 { 1039646, 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 { 3, 10, 2 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 19, 15, 22, 36, 9, 7, 21, 35, 69, 32, 14, 20, 62, 75, 27, 58, 70, 42, 74, 16, 56, 30, 61, 72, 25, 54, 48, 29, 26, 67, 65, 8, 73, 84, 77, 83, 2, 3, 28, 50, 33, 24, 78, 34, 45, 13, 71, 55, 68, 38, 23, 39, 5, 31, 43, 37, 80, 6, 57, 44, 81, 10, 40, 52, 60, 79, 18, 76, 11, 53, 4, 66, 63, 46, 49, 12, 59, 82, 41, 47, 64, 51, 17 } } } } }, 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 { "27", "1 -0.43", "11 0.42", "12 0.09", "16 0.06", "17 -0.15", "19 0.06", "2 -0.68", "20 0.08", "21 -0.15", "22 0.66", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "27 0.66", "3 -0.36", "4 -0.43", "42 0.15", "48 0.15", "49 0.4", "5 -0.57", "50 0.15", "53 0.15", "6 -0.57", "7 -0.57", "8 0.34", "9 0.28" } }, { 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 { 13, 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 18 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 8 13 14 hydrophobe", "6 12 17 20 21 23 24 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }