PC-Compounds ::= { { id { id cid 67130943 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 15, 38, 15, 18, 24, 44, 11, 12, 31, 9, 18, 33, 8, 9, 27, 28, 10, 12, 15, 29, 11, 13, 14, 30, 16, 32, 17, 34, 17, 35, 36, 19, 20, 37, 21, 39, 22, 23, 24, 40, 25, 41, 26, 26, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 7, bottom 15, below 29, parity clockwise, type tetrahedral }, planar { left 19, ltop 18, lbottom 37, right 20, rtop 21, rbottom 39, parity any, 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 }, conformers { { x { { 22938, 10, -4 }, { 38775, 10, -4 }, { -4517, 10, -4 }, { -74678, 10, -4 }, { 44603, 10, -4 }, { 8357, 10, -4 }, { 29311, 10, -4 }, { 33594, 10, -4 }, { 20669, 10, -4 }, { 2802, 10, -3 }, { 35107, 10, -4 }, { 43768, 10, -4 }, { 17595, 10, -4 }, { 32275, 10, -4 }, { 2839, 10, -3 }, { 14651, 10, -4 }, { 21892, 10, -4 }, { -3265, 10, -4 }, { -14472, 10, -4 }, { -26481, 10, -4 }, { -38267, 10, -4 }, { -51049, 10, -4 }, { -3664, 10, -3 }, { -62204, 10, -4 }, { -47794, 10, -4 }, { -60577, 10, -4 }, { 38246, 10, -4 }, { 23776, 10, -4 }, { 18116, 10, -4 }, { 50559, 10, -4 }, { 5124, 10, -3 }, { 11827, 10, -4 }, { 8396, 10, -4 }, { 37906, 10, -4 }, { 6614, 10, -4 }, { 19435, 10, -4 }, { -12459, 10, -4 }, { 28266, 10, -4 }, { -28096, 10, -4 }, { -52371, 10, -4 }, { -26882, 10, -4 }, { -46531, 10, -4 }, { -69226, 10, -4 }, { -73947, 10, -4 } }, y { { 25245, 10, -4 }, { 34331, 10, -4 }, { 21737, 10, -4 }, { 1772, 10, -4 }, { -12535, 10, -4 }, { 16155, 10, -4 }, { 12316, 10, -4 }, { 492, 10, -4 }, { 22327, 10, -4 }, { -12582, 10, -4 }, { -20558, 10, -4 }, { 204, 10, -4 }, { -18411, 10, -4 }, { -34128, 10, -4 }, { 27917, 10, -4 }, { -31974, 10, -4 }, { -39692, 10, -4 }, { 16394, 10, -4 }, { 9274, 10, -4 }, { 8533, 10, -4 }, { 1855, 10, -4 }, { 5014, 10, -4 }, { -763, 10, -3 }, { -1308, 10, -4 }, { -13954, 10, -4 }, { -10792, 10, -4 }, { 17517, 10, -4 }, { 9171, 10, -4 }, { 30851, 10, -4 }, { 7852, 10, -4 }, { -15616, 10, -4 }, { -12551, 10, -4 }, { 11316, 10, -4 }, { -40145, 10, -4 }, { -36522, 10, -4 }, { -50207, 10, -4 }, { 506, 10, -3 }, { 29001, 10, -4 }, { 13147, 10, -4 }, { 12413, 10, -4 }, { -10565, 10, -4 }, { -21376, 10, -4 }, { -1576, 10, -3 }, { 8506, 10, -4 } }, z { { -19901, 10, -4 }, { -6571, 10, -4 }, { 18343, 10, -4 }, { 4326, 10, -4 }, { -9857, 10, -4 }, { -193, 10, -4 }, { 12096, 10, -4 }, { 4349, 10, -4 }, { 4066, 10, -4 }, { 5067, 10, -4 }, { -3944, 10, -4 }, { -4909, 10, -4 }, { 12539, 10, -4 }, { -5862, 10, -4 }, { -7793, 10, -4 }, { 10725, 10, -4 }, { 166, 10, -3 }, { 7372, 10, -4 }, { 595, 10, -4 }, { 652, 10, -3 }, { 721, 10, -4 }, { 5327, 10, -4 }, { -9378, 10, -4 }, { -165, 10, -4 }, { -14869, 10, -4 }, { -10264, 10, -4 }, { 15806, 10, -4 }, { 21034, 10, -4 }, { 10477, 10, -4 }, { -8408, 10, -4 }, { -16828, 10, -4 }, { 19636, 10, -4 }, { -913, 10, -3 }, { -12918, 10, -4 }, { 16456, 10, -4 }, { 408, 10, -4 }, { -9185, 10, -4 }, { -27231, 10, -4 }, { 16235, 10, -4 }, { 13193, 10, -4 }, { -13132, 10, -4 }, { -22698, 10, -4 }, { -14575, 10, -4 }, { 11306, 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 "0400563F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 546071, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55973, 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 { "11315621 136 18337952402021272119", "11796584 16 17131553950911892869", "12107183 9 17911808972965277057", "12788726 201 17560534957971704529", "13150687 139 18117009969427974460", "13533116 47 18343301479277967153", "1361 2 18336547204553697441", "13692114 37 17983283014180971240", "13836976 161 18261393390489178980", "14863182 85 18341601668619043904", "15001296 14 18341324578703877863", "15110567 62 18410291389463187179", "15183329 4 17703796946910679037", "15250474 111 18200863098032307591", "15537594 2 18344146977818229463", "15799311 1 18267319788581142667", "17138139 8 17770770514043133791", "17492 54 17896624880826127324", "17818456 19 17914903028587332825", "20028762 73 18272367564817984574", "20511986 3 17988348360854642853", "20645477 70 18260547848477303121", "20775530 9 18122055408336956110", "21315763 178 18201993369978246341", "23379529 103 17337318467963056958", "23559900 14 18334857259851430001", "238 59 18260839197958075074", "239999 70 18411700984828702746", "25222932 49 17130124623944224045", "3004659 81 18413106160715270345", "345986 75 17988072271692828675", "46194498 28 17822012025248215445", "463206 1 18270394009701100211", "484989 97 18190478231877136778", "6025842 7 18336549412193748572", "960060 61 18410293648679106341" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50163, 10, -2 }, { 1388, 10, -2 }, { 423, 10, -2 }, { 133, 10, -2 }, { 281, 10, -1 }, { 137, 10, -2 }, { -11, 10, -2 }, { 299, 10, -2 }, { -281, 10, -2 }, { -71, 10, -1 }, { -32, 10, -2 }, { -15, 10, -2 }, { -27, 10, -2 }, { -16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1088766, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2724, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 60, 81, 85, 241, 137, 179, 193, 231, 229, 91, 83, 74, 234, 212, 247, 123, 196, 171, 243, 187, 6, 138, 233, 188, 121, 90, 114, 82, 55, 172, 131, 49, 71, 190, 210, 118, 39, 93, 166, 186, 242, 87, 214, 155, 126, 230, 185, 215, 136, 197, 94, 177, 54, 125, 51, 128, 236, 245, 192, 109, 237, 142, 119, 244, 195, 201, 169, 208, 160, 73, 108, 58, 235, 154, 89, 181, 170, 30, 38, 18, 7, 66, 217, 133, 162, 159, 150, 143, 69, 189, 200, 48, 26, 12, 92, 145, 104, 227, 184, 180, 224, 122, 67, 23, 113, 33, 41, 135, 148, 27, 9, 239, 183, 168, 176, 173, 221, 153, 46, 127, 31, 246, 100, 79, 19, 95, 164, 209, 240, 29, 163, 157, 165, 52, 178, 213, 228, 44, 59, 141, 205, 15, 101, 199, 3, 225, 102, 8, 226, 207, 62, 124, 63, 105, 203, 99, 17, 98, 13, 76, 40, 238, 174, 147, 43, 24, 158, 56, 156, 16, 151, 75, 140, 1, 211, 204, 198, 175, 42, 4, 61, 206, 20, 111, 47, 97, 232, 96, 106, 218, 152, 146, 134, 115, 107, 220, 120, 167, 191, 222, 110, 65, 64, 88, 117, 182, 37, 248, 223, 72, 144, 149, 103, 80, 202, 77, 57, 216, 139, 68, 132, 34, 28, 219, 116, 194, 84, 10, 32, 70, 161, 35, 14, 11, 130, 112, 129, 50, 36, 45, 78, 86, 22, 25, 53, 21, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.65", "11 -0.15", "12 -0.3", "13 -0.15", "14 -0.15", "15 0.66", "16 -0.15", "17 -0.15", "18 0.62", "19 -0.14", "2 -0.57", "20 -0.18", "21 0.03", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "3 -0.57", "30 0.15", "31 0.27", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.45", "5 0.03", "6 -0.73", "7 0.18", "8 -0.18", "9 0.36" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "3 1 2 15 anion", "5 5 8 10 11 12 rings", "6 10 11 13 14 16 17 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } } }