PC-Compounds ::= { { id { id cid 60620005 }, 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 }, element { s, o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32 }, aid2 { 24, 25, 16, 28, 32, 30, 32, 8, 11, 14, 13, 16, 46, 23, 25, 9, 13, 33, 10, 34, 35, 12, 36, 37, 12, 38, 39, 40, 41, 42, 43, 15, 44, 45, 17, 18, 19, 20, 47, 21, 48, 23, 49, 50, 22, 51, 22, 52, 53, 24, 54, 26, 27, 29, 28, 55, 30, 31, 56, 31, 57, 58, 59 }, order { single, single, double, single, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 13, below 33, 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, 56, 57, 58, 59 }, conformers { { x { { 17714, 10, -4 }, { -17556, 10, -4 }, { 3869, 10, -3 }, { 54787, 10, -4 }, { -30357, 10, -4 }, { -26572, 10, -4 }, { 4202, 10, -4 }, { -37558, 10, -4 }, { -52058, 10, -4 }, { -59483, 10, -4 }, { -37237, 10, -4 }, { -51556, 10, -4 }, { -30862, 10, -4 }, { -16457, 10, -4 }, { -781, 10, -3 }, { -20155, 10, -4 }, { 3208, 10, -4 }, { -10816, 10, -4 }, { -1666, 10, -3 }, { 1122, 10, -3 }, { -2806, 10, -4 }, { 8212, 10, -4 }, { -3256, 10, -4 }, { 2419, 10, -4 }, { 1545, 10, -3 }, { 25819, 10, -4 }, { 26432, 10, -4 }, { 36519, 10, -4 }, { 35213, 10, -4 }, { 45712, 10, -4 }, { 45327, 10, -4 }, { 50277, 10, -4 }, { -37952, 10, -4 }, { -57514, 10, -4 }, { -52167, 10, -4 }, { -69418, 10, -4 }, { -60968, 10, -4 }, { -37393, 10, -4 }, { -31987, 10, -4 }, { -5647, 10, -3 }, { -51431, 10, -4 }, { -22151, 10, -4 }, { -37691, 10, -4 }, { -15916, 10, -4 }, { -11655, 10, -4 }, { -28384, 10, -4 }, { 5676, 10, -4 }, { -19221, 10, -4 }, { -16694, 10, -4 }, { -2445, 10, -3 }, { 19817, 10, -4 }, { -5115, 10, -4 }, { 14469, 10, -4 }, { -1537, 10, -4 }, { 19322, 10, -4 }, { 34989, 10, -4 }, { 52552, 10, -4 }, { 47821, 10, -4 }, { 58431, 10, -4 } }, y { { -25705, 10, -4 }, { -32084, 10, -4 }, { 7586, 10, -4 }, { 16411, 10, -4 }, { 12405, 10, -4 }, { -14658, 10, -4 }, { -20074, 10, -4 }, { 6275, 10, -4 }, { 2897, 10, -4 }, { 151, 10, -2 }, { 24546, 10, -4 }, { 21601, 10, -4 }, { -6607, 10, -4 }, { 15723, 10, -4 }, { 16378, 10, -4 }, { -26956, 10, -4 }, { 24926, 10, -4 }, { 8434, 10, -4 }, { -33321, 10, -4 }, { 2553, 10, -3 }, { 9038, 10, -4 }, { 17585, 10, -4 }, { -29009, 10, -4 }, { -33197, 10, -4 }, { -17613, 10, -4 }, { -8729, 10, -4 }, { -5322, 10, -4 }, { 3197, 10, -4 }, { -3581, 10, -4 }, { 8236, 10, -4 }, { 5031, 10, -4 }, { 15957, 10, -4 }, { 13356, 10, -4 }, { -1094, 10, -4 }, { -4933, 10, -4 }, { 12198, 10, -4 }, { 22312, 10, -4 }, { 32224, 10, -4 }, { 28878, 10, -4 }, { 30893, 10, -4 }, { 14972, 10, -4 }, { -4474, 10, -4 }, { -12559, 10, -4 }, { 25108, 10, -4 }, { 8152, 10, -4 }, { -11309, 10, -4 }, { 31135, 10, -4 }, { 1565, 10, -4 }, { -44197, 10, -4 }, { -31001, 10, -4 }, { 3216, 10, -3 }, { 2816, 10, -4 }, { 18027, 10, -4 }, { -40065, 10, -4 }, { -9159, 10, -4 }, { -569, 10, -3 }, { 908, 10, -3 }, { 2614, 10, -3 }, { 12152, 10, -4 } }, z { { 22357, 10, -4 }, { -2102, 10, -3 }, { -27534, 10, -4 }, { -11922, 10, -4 }, { -3171, 10, -4 }, { -8574, 10, -4 }, { 1051, 10, -4 }, { -1457, 10, -3 }, { -10549, 10, -4 }, { -5261, 10, -4 }, { 1563, 10, -4 }, { 597, 10, -3 }, { -19567, 10, -4 }, { -6437, 10, -4 }, { 5871, 10, -4 }, { -10164, 10, -4 }, { 621, 10, -3 }, { 16934, 10, -4 }, { 315, 10, -3 }, { 17614, 10, -4 }, { 28337, 10, -4 }, { 28677, 10, -4 }, { 8488, 10, -4 }, { 2034, 10, -3 }, { 7395, 10, -4 }, { 2706, 10, -4 }, { -10829, 10, -4 }, { -14837, 10, -4 }, { 11814, 10, -4 }, { -5922, 10, -4 }, { 7493, 10, -4 }, { -25612, 10, -4 }, { -22968, 10, -4 }, { -19187, 10, -4 }, { -2852, 10, -4 }, { -1669, 10, -4 }, { -13391, 10, -4 }, { -6292, 10, -4 }, { 10159, 10, -4 }, { 9067, 10, -4 }, { 14714, 10, -4 }, { -2586, 10, -3 }, { -25745, 10, -4 }, { -12116, 10, -4 }, { -12709, 10, -4 }, { 84, 10, -3 }, { -236, 10, -3 }, { 17016, 10, -4 }, { 1757, 10, -4 }, { 1051, 10, -3 }, { 17866, 10, -4 }, { 36934, 10, -4 }, { 37542, 10, -4 }, { 27688, 10, -4 }, { -18075, 10, -4 }, { 22465, 10, -4 }, { 14488, 10, -4 }, { -28838, 10, -4 }, { -3187, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039CFCE500000001" }, { 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 { 637175, 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 { 55979, 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 { "10577160 103 17845658196363857192", "11479125 193 16444470285090946709", "12156800 1 17972581462753950576", "12788726 201 17986955141930440889", "1361 2 17967823729569264980", "13617811 41 18261375751396670293", "14114211 68 18336842891508969831", "14251757 17 17988356087104864186", "144659 39 16877951529113744081", "14790565 3 18270960125256701281", "14840074 17 17822018596532263469", "14932701 244 16738346748225209004", "15420108 30 17258770418458001362", "15968369 153 17914041260726438787", "17357779 13 17702116961430014394", "17492 54 18412545396894791537", "18336668 15 17830704614048833546", "19319366 153 18261101933792519739", "20691752 17 18046028736420552317", "20764821 26 18192125282888186283", "20905425 154 17552602122788936107", "238 59 17827940437600309986", "24941158 1 15214675149433181843", "27425 322 17096930158181751841", "3052486 1 18190438627714019162", "38570 142 18041857133618421710", "46194498 28 16843304951217762855", "469060 322 17679891428521750379", "5081480 168 17131838719632712659", "6034566 193 17459488799563968092", "6823239 73 17203033140960308857" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62984, 10, -2 }, { 1039, 10, -2 }, { 405, 10, -2 }, { 275, 10, -2 }, { 262, 10, -2 }, { 337, 10, -2 }, { 31, 10, -2 }, { -76, 10, -1 }, { -653, 10, -2 }, { 112, 10, -2 }, { 101, 10, -2 }, { -189, 10, -2 }, { -37, 10, -2 }, { -246, 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 { 1355486, 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 { 3504, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 16, 84, 115, 113, 46, 158, 8, 143, 61, 167, 10, 144, 19, 53, 23, 140, 95, 68, 24, 34, 4, 18, 85, 27, 70, 62, 73, 170, 159, 172, 55, 109, 32, 3, 139, 78, 180, 75, 107, 146, 100, 112, 58, 28, 77, 133, 45, 166, 25, 106, 43, 121, 20, 21, 154, 37, 132, 104, 147, 98, 127, 42, 79, 50, 12, 38, 131, 120, 141, 96, 161, 92, 103, 116, 60, 89, 81, 54, 7, 168, 48, 108, 135, 111, 56, 94, 175, 30, 165, 122, 88, 41, 145, 86, 82, 93, 17, 69, 117, 177, 114, 90, 105, 91, 149, 80, 179, 160, 65, 128, 151, 97, 40, 176, 163, 174, 83, 153, 156, 129, 182, 150, 44, 110, 33, 11, 124, 15, 2, 14, 67, 71, 39, 66, 99, 119, 181, 47, 157, 74, 123, 87, 36, 171, 164, 49, 31, 22, 169, 130, 138, 64, 76, 9, 52, 126, 136, 155, 5, 102, 63, 13, 137, 173, 152, 29, 72, 125, 118, 35, 59, 26, 178, 148, 101, 51, 162, 57, 142, 134 } } } } }, 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 { "39", "1 -0.08", "11 0.27", "13 0.3", "14 0.41", "15 -0.14", "16 0.57", "17 -0.15", "18 -0.15", "19 0.24", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.05", "24 -0.11", "25 0.33", "26 0.05", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 0.56", "4 -0.36", "46 0.37", "47 0.15", "48 0.15", "5 -0.81", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "7 -0.57", "8 0.27" } }, { 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 { 98, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 23 24 25 rings", "5 3 4 28 30 32 rings", "6 15 17 18 20 21 22 rings", "6 26 27 28 29 30 31 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 32, 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 2 } } }