PC-Compounds ::= { { id { id cid 6439531 }, 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 { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 7, 37, 10, 43, 15, 52, 25, 59, 25, 7, 8, 26, 27, 10, 28, 9, 29, 30, 11, 31, 32, 12, 33, 13, 34, 35, 14, 36, 39, 40, 41, 15, 38, 16, 42, 17, 44, 45, 19, 46, 20, 22, 47, 48, 21, 51, 24, 49, 50, 23, 53, 54, 23, 55, 58, 25, 56, 57 }, order { 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, 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, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 10, below 28, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 7, bottom 12, below 33, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 16, below 42, parity any, type tetrahedral }, planar { left 12, ltop 10, lbottom 36, right 14, rtop 38, rbottom 15, parity opposite, type planar }, planar { left 17, ltop 16, lbottom 46, right 19, rtop 51, rbottom 21, parity opposite, type planar }, planar { left 22, ltop 18, lbottom 55, right 23, rtop 58, rbottom 21, 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, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 9305, 10, -4 }, { -21597, 10, -4 }, { -32482, 10, -4 }, { 48793, 10, -4 }, { 38232, 10, -4 }, { -2209, 10, -4 }, { -84, 10, -4 }, { 9543, 10, -4 }, { 7195, 10, -4 }, { -13025, 10, -4 }, { 19134, 10, -4 }, { -20336, 10, -4 }, { 16766, 10, -4 }, { -32839, 10, -4 }, { -40147, 10, -4 }, { -44484, 10, -4 }, { -3301, 10, -3 }, { 21425, 10, -4 }, { -26603, 10, -4 }, { 2554, 10, -3 }, { -15177, 10, -4 }, { 8662, 10, -4 }, { -2451, 10, -4 }, { 3834, 10, -3 }, { 41509, 10, -4 }, { -3393, 10, -4 }, { -11343, 10, -4 }, { 4244, 10, -4 }, { 10942, 10, -4 }, { 18792, 10, -4 }, { 546, 10, -3 }, { -185, 10, -3 }, { -10359, 10, -4 }, { 28144, 10, -4 }, { 21022, 10, -4 }, { -14702, 10, -4 }, { 17842, 10, -4 }, { -38519, 10, -4 }, { 2544, 10, -3 }, { 8012, 10, -4 }, { 15148, 10, -4 }, { -4917, 10, -3 }, { -28495, 10, -4 }, { -50132, 10, -4 }, { -51334, 10, -4 }, { -29775, 10, -4 }, { 20533, 10, -4 }, { 29363, 10, -4 }, { 17374, 10, -4 }, { 26783, 10, -4 }, { -29779, 10, -4 }, { -37918, 10, -4 }, { -1777, 10, -3 }, { -13752, 10, -4 }, { 865, 10, -3 }, { 4681, 10, -3 }, { 36967, 10, -4 }, { -2431, 10, -4 }, { 51047, 10, -4 } }, y { { 219, 10, -3 }, { -12295, 10, -4 }, { 25756, 10, -4 }, { 3164, 10, -3 }, { 11958, 10, -4 }, { -16861, 10, -4 }, { -8091, 10, -4 }, { -26464, 10, -4 }, { -35421, 10, -4 }, { -1883, 10, -4 }, { -44638, 10, -4 }, { 7076, 10, -4 }, { -53787, 10, -4 }, { 5213, 10, -4 }, { 14152, 10, -4 }, { 7047, 10, -4 }, { 1589, 10, -4 }, { 12414, 10, -4 }, { 8393, 10, -4 }, { 12793, 10, -4 }, { 2632, 10, -4 }, { 486, 10, -3 }, { 10312, 10, -4 }, { 20682, 10, -4 }, { 20732, 10, -4 }, { -10548, 10, -4 }, { -22821, 10, -4 }, { -14263, 10, -4 }, { -32715, 10, -4 }, { -20763, 10, -4 }, { -29214, 10, -4 }, { -41428, 10, -4 }, { 427, 10, -3 }, { -38655, 10, -4 }, { -50757, 10, -4 }, { 15738, 10, -4 }, { -2021, 10, -4 }, { -3428, 10, -4 }, { -60272, 10, -4 }, { -60155, 10, -4 }, { -47983, 10, -4 }, { 17719, 10, -4 }, { -8201, 10, -4 }, { 14111, 10, -4 }, { -1199, 10, -4 }, { -8502, 10, -4 }, { 22682, 10, -4 }, { 7624, 10, -4 }, { 17139, 10, -4 }, { 2497, 10, -4 }, { 185, 10, -2 }, { 31386, 10, -4 }, { 3026, 10, -4 }, { -7978, 10, -4 }, { -5637, 10, -4 }, { 16291, 10, -4 }, { 31008, 10, -4 }, { 20793, 10, -4 }, { 31705, 10, -4 } }, z { { 20511, 10, -4 }, { 33785, 10, -4 }, { 2062, 10, -4 }, { 11754, 10, -4 }, { 16207, 10, -4 }, { 1111, 10, -3 }, { 23547, 10, -4 }, { 8889, 10, -4 }, { -3289, 10, -4 }, { 29124, 10, -4 }, { -5765, 10, -4 }, { 19438, 10, -4 }, { -17675, 10, -4 }, { 14906, 10, -4 }, { 5237, 10, -4 }, { -7681, 10, -4 }, { -1575, 10, -3 }, { -23676, 10, -4 }, { -25373, 10, -4 }, { -8939, 10, -4 }, { -33238, 10, -4 }, { -25992, 10, -4 }, { -3117, 10, -3 }, { -6367, 10, -4 }, { 8346, 10, -4 }, { 2219, 10, -4 }, { 12216, 10, -4 }, { 31527, 10, -4 }, { 17792, 10, -4 }, { 7444, 10, -4 }, { -12162, 10, -4 }, { -1733, 10, -4 }, { 37812, 10, -4 }, { -7558, 10, -4 }, { 3132, 10, -4 }, { 16049, 10, -4 }, { 18567, 10, -4 }, { 18268, 10, -4 }, { -19258, 10, -4 }, { -16051, 10, -4 }, { -26815, 10, -4 }, { 10358, 10, -4 }, { 39289, 10, -4 }, { -13908, 10, -4 }, { -5357, 10, -4 }, { -13306, 10, -4 }, { -27435, 10, -4 }, { -29534, 10, -4 }, { -3018, 10, -4 }, { -5327, 10, -4 }, { -27815, 10, -4 }, { -3711, 10, -4 }, { -43886, 10, -4 }, { -30826, 10, -4 }, { -23165, 10, -4 }, { -11732, 10, -4 }, { -9765, 10, -4 }, { -34067, 10, -4 }, { 21301, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0062426B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 15375, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60955, 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 { "12156800 1 16531106407007078735", "13615921 28 17118382707227107702", "13617811 41 15481838866276284681", "13642711 20 17988363792402865515", "14251757 17 14691714588744057248", "14931854 50 15339126744800065125", "15219462 58 17766327212020587417", "15403338 16 14319519955481262006", "17974551 9 17686929132063689037", "20531524 4 16661212412490736823", "21795232 40 17976582448603631038", "238918 7 17168966946727931728", "27425 322 17988371467594449729", "469060 322 16053235546588364404", "484985 159 15287855508484609128", "6438718 38 17678448895489241716" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 755, 10, -2 }, { 496, 10, -2 }, { 417, 10, -2 }, { 5, 10, -1 }, { 8, 10, 0 }, { -61, 10, -2 }, { -694, 10, -2 }, { 131, 10, -2 }, { -802, 10, -2 }, { -173, 10, -2 }, { 155, 10, -2 }, { -23, 10, -2 }, { 248, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 920716, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2969, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 121, 160, 164, 93, 12, 111, 65, 35, 129, 89, 114, 16, 168, 151, 174, 47, 17, 142, 117, 169, 75, 149, 131, 108, 55, 122, 74, 32, 24, 92, 157, 28, 165, 83, 171, 144, 8, 118, 126, 100, 166, 42, 163, 3, 27, 18, 125, 88, 61, 107, 73, 11, 40, 87, 135, 94, 41, 156, 153, 120, 34, 132, 84, 6, 137, 77, 134, 62, 53, 13, 46, 152, 116, 20, 119, 48, 91, 7, 133, 10, 25, 81, 96, 85, 99, 5, 86, 50, 155, 124, 147, 136, 22, 95, 30, 148, 39, 1, 29, 70, 112, 170, 143, 63, 37, 59, 31, 79, 123, 167, 23, 66, 97, 51, 128, 52, 103, 172, 130, 58, 115, 49, 127, 4, 113, 159, 104, 9, 161, 56, 45, 82, 90, 105, 72, 67, 150, 80, 71, 54, 158, 98, 146, 76, 78, 36, 57, 21, 19, 64, 138, 68, 102, 141, 44, 110, 154, 26, 14, 69, 101, 173, 106, 38, 139, 140, 33, 60, 43, 162, 145, 15, 109 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 0.42", "12 -0.29", "14 -0.29", "15 0.42", "16 0.14", "17 -0.29", "18 0.14", "19 -0.29", "2 -0.68", "21 0.28", "22 -0.29", "23 -0.29", "24 0.06", "25 0.66", "3 -0.68", "36 0.15", "37 0.4", "38 0.15", "4 -0.65", "43 0.4", "46 0.15", "5 -0.57", "51 0.15", "52 0.4", "55 0.15", "58 0.15", "59 0.5", "7 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 15, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1 acceptor", "1 1 donor", "1 13 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 18 20 22 24 hydrophobe", "4 6 8 9 11 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }