PC-Compounds ::= { { id { id cid 45267187 }, 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 }, element { s, s, s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 4, 5, 8, 10, 12, 26, 19, 22, 25, 33, 27, 34, 12, 35, 19, 23, 15, 16, 14, 17, 18, 13, 19, 20, 21, 24, 17, 36, 18, 37, 38, 39, 26, 40, 25, 41, 23, 29, 30, 28, 42, 27, 43, 28, 44, 31, 45, 32, 46, 32, 47, 48, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 28763, 10, -4 }, { 36081, 10, -4 }, { 1282, 10, -3 }, { 31488, 10, -4 }, { 30387, 10, -4 }, { -4924, 10, -3 }, { -67207, 10, -4 }, { 37649, 10, -4 }, { 32727, 10, -4 }, { 12047, 10, -4 }, { -14298, 10, -4 }, { 33977, 10, -4 }, { 28507, 10, -4 }, { -27965, 10, -4 }, { 4928, 10, -4 }, { 5994, 10, -4 }, { -8244, 10, -4 }, { -7178, 10, -4 }, { 25611, 10, -4 }, { 26007, 10, -4 }, { -32124, 10, -4 }, { 16909, 10, -4 }, { 27856, 10, -4 }, { -36983, 10, -4 }, { -45298, 10, -4 }, { 29664, 10, -4 }, { -54315, 10, -4 }, { -50158, 10, -4 }, { 10862, 10, -4 }, { 32914, 10, -4 }, { 16061, 10, -4 }, { 26944, 10, -4 }, { -39407, 10, -4 }, { -75779, 10, -4 }, { 40314, 10, -4 }, { 9398, 10, -4 }, { 11359, 10, -4 }, { -13292, 10, -4 }, { -1155, 10, -3 }, { 21816, 10, -4 }, { -24815, 10, -4 }, { -34273, 10, -4 }, { 28888, 10, -4 }, { -56624, 10, -4 }, { 2359, 10, -4 }, { 41409, 10, -4 }, { 11526, 10, -4 }, { 30851, 10, -4 }, { -35824, 10, -4 }, { -3124, 10, -3 }, { -44306, 10, -4 }, { -72382, 10, -4 }, { -77128, 10, -4 }, { -85622, 10, -4 } }, y { { -23185, 10, -4 }, { -30815, 10, -4 }, { 16715, 10, -4 }, { -17387, 10, -4 }, { -37457, 10, -4 }, { 20546, 10, -4 }, { 544, 10, -4 }, { -14442, 10, -4 }, { 13126, 10, -4 }, { -19028, 10, -4 }, { -12472, 10, -4 }, { -1609, 10, -3 }, { -627, 10, -3 }, { -9078, 10, -4 }, { -26857, 10, -4 }, { -7921, 10, -4 }, { -23578, 10, -4 }, { -4643, 10, -4 }, { 7439, 10, -4 }, { -10899, 10, -4 }, { 4233, 10, -4 }, { 2967, 10, -3 }, { 25884, 10, -4 }, { -19111, 10, -4 }, { 7509, 10, -4 }, { -24076, 10, -4 }, { -2525, 10, -4 }, { -15836, 10, -4 }, { 42276, 10, -4 }, { 35058, 10, -4 }, { 51165, 10, -4 }, { 47624, 10, -4 }, { 30182, 10, -4 }, { -10302, 10, -4 }, { -4864, 10, -4 }, { -35579, 10, -4 }, { -1677, 10, -4 }, { -29795, 10, -4 }, { 3904, 10, -4 }, { -5016, 10, -4 }, { 11869, 10, -4 }, { -29634, 10, -4 }, { -30065, 10, -4 }, { -24148, 10, -4 }, { 45106, 10, -4 }, { 32391, 10, -4 }, { 60973, 10, -4 }, { 54668, 10, -4 }, { 28582, 10, -4 }, { 30652, 10, -4 }, { 39976, 10, -4 }, { -15343, 10, -4 }, { -17251, 10, -4 }, { -6043, 10, -4 } }, z { { 174, 10, -2 }, { -16776, 10, -4 }, { -18063, 10, -4 }, { 30419, 10, -4 }, { 15389, 10, -4 }, { 1107, 10, -4 }, { -5959, 10, -4 }, { 5708, 10, -4 }, { -2062, 10, -4 }, { 13325, 10, -4 }, { 691, 10, -3 }, { -8292, 10, -4 }, { -16256, 10, -4 }, { 3588, 10, -4 }, { 4236, 10, -4 }, { 19206, 10, -4 }, { 1029, 10, -4 }, { 15996, 10, -4 }, { -11512, 10, -4 }, { -29498, 10, -4 }, { 3935, 10, -4 }, { -7445, 10, -4 }, { 383, 10, -4 }, { 44, 10, -4 }, { 734, 10, -4 }, { -31151, 10, -4 }, { -2812, 10, -4 }, { -3157, 10, -4 }, { -6136, 10, -4 }, { 9848, 10, -4 }, { 3305, 10, -4 }, { 11203, 10, -4 }, { 483, 10, -3 }, { -9474, 10, -4 }, { 8322, 10, -4 }, { -433, 10, -4 }, { 26293, 10, -4 }, { -6314, 10, -4 }, { 21084, 10, -4 }, { -37566, 10, -4 }, { 6298, 10, -4 }, { -6, 10, -3 }, { -40115, 10, -4 }, { -5751, 10, -4 }, { -12264, 10, -4 }, { 16071, 10, -4 }, { 448, 10, -3 }, { 18495, 10, -4 }, { 15058, 10, -4 }, { -2458, 10, -4 }, { 4704, 10, -4 }, { -18586, 10, -4 }, { -1116, 10, -4 }, { -11683, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2B8F300000001" }, { 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 { 935667, 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 { 55919, 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 { "10439779 11 18408595976892635384", "10675989 125 18267871768814252121", "12156800 1 17402055496550484766", "12788726 201 17904503808966936726", "15001296 14 18408604799404034661", "15274700 256 18192717740533891446", "15664445 248 18341898463512217710", "161222 619 16964668078424061787", "17980427 23 18054478522193738466", "18681886 176 18340764858228636410", "19311894 1 17910408190703795005", "21304303 282 16980664847775079180", "21860390 5 18341056293560683846", "23559900 14 18272661168143801943", "376196 1 17907863151849613312", "46194498 28 18201723963886031159", "508180 173 18265352641276090784", "513532 50 18413670193232526334", "57527306 92 18271232907662255778", "5895379 119 18129384804276133177", "6086070 43 18263635183203171005" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67781, 10, -2 }, { 1182, 10, -2 }, { 61, 10, -1 }, { 231, 10, -2 }, { 2798, 10, -2 }, { 777, 10, -2 }, { 4, 10, -1 }, { -151, 10, -2 }, { 321, 10, -2 }, { -771, 10, -2 }, { -89, 10, -2 }, { -333, 10, -2 }, { -199, 10, -2 }, { 47, 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 { 146164, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3735, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 176, 66, 181, 157, 147, 104, 30, 154, 51, 146, 49, 112, 196, 175, 97, 186, 139, 131, 76, 32, 149, 108, 85, 141, 148, 121, 7, 129, 50, 134, 111, 8, 110, 118, 132, 89, 127, 18, 65, 9, 56, 150, 101, 122, 33, 15, 167, 151, 24, 58, 95, 126, 31, 124, 188, 116, 200, 109, 106, 55, 156, 123, 180, 36, 16, 160, 138, 28, 192, 75, 120, 197, 2, 99, 80, 83, 117, 140, 135, 29, 198, 179, 3, 166, 184, 113, 170, 87, 48, 5, 128, 105, 35, 4, 193, 19, 90, 54, 23, 25, 38, 125, 102, 41, 42, 17, 115, 96, 26, 63, 107, 10, 114, 47, 44, 144, 62, 6, 71, 77, 13, 72, 27, 130, 177, 12, 59, 53, 189, 92, 145, 39, 133, 21, 69, 159, 153, 93, 60, 81, 161, 142, 14, 183, 201, 163, 40, 64, 57, 78, 143, 195, 88, 11, 46, 152, 173, 137, 94, 199, 74, 155, 158, 169, 178, 22, 45, 82, 37, 68, 165, 70, 164, 20, 191, 86, 79, 61, 136, 162, 67, 194, 171, 174, 84, 187, 73, 52, 190, 34, 185, 119, 172, 168, 103, 98, 182, 100, 91 } } } } }, 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 { "45", "1 1.45", "10 -0.01", "12 0.19", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.38", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.04", "23 0.23", "24 -0.15", "25 0.08", "26 -0.11", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.08", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "34 0.28", "35 0.42", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.65", "6 -0.36", "7 -0.36", "8 -0.7", "9 -0.57" } }, { 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 { 7, 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 { "11", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "5 2 12 13 20 26 rings", "5 3 9 19 22 23 rings", "6 10 11 15 16 17 18 rings", "6 14 21 24 25 27 28 rings", "6 22 23 29 30 31 32 rings" } } }, count { heavy-atom 34, 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 3 } } }