PC-Compounds ::= { { id { id cid 70123341 }, 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 }, element { s, o, 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, 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, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 20, 22, 15, 19, 16, 21, 16, 29, 51, 29, 21, 28, 29, 20, 23, 10, 13, 16, 30, 11, 12, 14, 18, 17, 31, 32, 33, 34, 15, 35, 17, 36, 37, 38, 39, 20, 40, 41, 42, 43, 23, 24, 25, 26, 44, 27, 45, 27, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 16, below 30, 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 }, conformers { { x { { 42245, 10, -4 }, { 1782, 10, -3 }, { -43883, 10, -4 }, { -53272, 10, -4 }, { -65348, 10, -4 }, { -53549, 10, -4 }, { -48503, 10, -4 }, { 49028, 10, -4 }, { -36539, 10, -4 }, { -21969, 10, -4 }, { -14835, 10, -4 }, { -15733, 10, -4 }, { -38684, 10, -4 }, { -1465, 10, -4 }, { 4772, 10, -4 }, { -45679, 10, -4 }, { -2363, 10, -4 }, { -213, 10, -2 }, { 24513, 10, -4 }, { 38769, 10, -4 }, { -5168, 10, -3 }, { 59028, 10, -4 }, { 6072, 10, -3 }, { 69913, 10, -4 }, { 7378, 10, -3 }, { 8273, 10, -3 }, { 84661, 10, -4 }, { -37607, 10, -4 }, { -55573, 10, -4 }, { -40219, 10, -4 }, { -21131, 10, -4 }, { -49113, 10, -4 }, { -32343, 10, -4 }, { -36424, 10, -4 }, { 3609, 10, -4 }, { 244, 10, -3 }, { -2467, 10, -3 }, { -29737, 10, -4 }, { -14338, 10, -4 }, { 19722, 10, -4 }, { 24673, 10, -4 }, { -62327, 10, -4 }, { -4922, 10, -3 }, { 68481, 10, -4 }, { 75403, 10, -4 }, { 91294, 10, -4 }, { 94704, 10, -4 }, { -40245, 10, -4 }, { -35777, 10, -4 }, { -28543, 10, -4 }, { -70139, 10, -4 } }, y { { -15176, 10, -4 }, { 6932, 10, -4 }, { 207, 10, -4 }, { 17275, 10, -4 }, { -20329, 10, -4 }, { -39546, 10, -4 }, { -22723, 10, -4 }, { 6555, 10, -4 }, { 22116, 10, -4 }, { 17991, 10, -4 }, { 133, 10, -2 }, { 18959, 10, -4 }, { 36898, 10, -4 }, { 9581, 10, -4 }, { 10552, 10, -4 }, { 13285, 10, -4 }, { 15242, 10, -4 }, { 12178, 10, -4 }, { 2223, 10, -4 }, { -936, 10, -4 }, { -9362, 10, -4 }, { -11255, 10, -4 }, { 766, 10, -4 }, { -18308, 10, -4 }, { 5887, 10, -4 }, { -13021, 10, -4 }, { -1082, 10, -4 }, { -29779, 10, -4 }, { -2843, 10, -3 }, { 20926, 10, -4 }, { 22525, 10, -4 }, { 39786, 10, -4 }, { 43294, 10, -4 }, { 39122, 10, -4 }, { 5996, 10, -4 }, { 16005, 10, -4 }, { 21983, 10, -4 }, { 5205, 10, -4 }, { 8345, 10, -4 }, { -6853, 10, -4 }, { 10029, 10, -4 }, { -7202, 10, -4 }, { -887, 10, -3 }, { -27636, 10, -4 }, { 15206, 10, -4 }, { -18324, 10, -4 }, { 2877, 10, -4 }, { -3134, 10, -3 }, { -39474, 10, -4 }, { -23693, 10, -4 }, { -24551, 10, -4 } }, z { { -3985, 10, -4 }, { -3405, 10, -4 }, { -2788, 10, -4 }, { -15062, 10, -4 }, { 10488, 10, -4 }, { 10321, 10, -4 }, { -507, 10, -3 }, { 814, 10, -3 }, { 2068, 10, -4 }, { 783, 10, -4 }, { 11815, 10, -4 }, { -11657, 10, -4 }, { -1308, 10, -4 }, { 10406, 10, -4 }, { -2034, 10, -4 }, { -6328, 10, -4 }, { -13066, 10, -4 }, { 2523, 10, -3 }, { 8286, 10, -4 }, { 4831, 10, -4 }, { -10095, 10, -4 }, { -3511, 10, -4 }, { 3425, 10, -4 }, { -889, 10, -3 }, { 5019, 10, -4 }, { -717, 10, -3 }, { -309, 10, -4 }, { -11655, 10, -4 }, { 552, 10, -3 }, { 12312, 10, -4 }, { -20387, 10, -4 }, { 423, 10, -4 }, { 4931, 10, -4 }, { -11795, 10, -4 }, { 19296, 10, -4 }, { -22783, 10, -4 }, { 28752, 10, -4 }, { 24908, 10, -4 }, { 32776, 10, -4 }, { 1218, 10, -3 }, { 16002, 10, -4 }, { -8738, 10, -4 }, { -20764, 10, -4 }, { -14258, 10, -4 }, { 10361, 10, -4 }, { -11255, 10, -4 }, { 93, 10, -3 }, { -22153, 10, -4 }, { -6952, 10, -4 }, { -10986, 10, -4 }, { 17934, 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 "042DFF4D00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 718058, 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 { 45743, 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 { "10391435 84 18339067276651555146", "10462385 53 18188224125281022579", "10554248 39 15574710258536024498", "10577160 183 13840253828082633000", "11315181 36 18202281372857315384", "11315621 246 18260544506918621213", "11763389 116 18131351899393589215", "12236239 1 17417807284993146880", "12522641 68 17173186726184576613", "13257819 101 11458415830667983881", "13631057 29 18411695504661293323", "13690498 29 18409725175423914721", "13782708 43 18343017788129760874", "13911987 19 14996277007736011833", "13914758 101 9079113367724568660", "14211702 104 18201446861154535286", "14461889 52 18272357703788903002", "15064986 266 18343018874957368653", "15352257 5 18273214180012444094", "15361156 5 17822304452750467252", "15461852 350 18259990371224443702", "17686467 74 18261387901859026500", "17780758 139 17917717903150356339", "18608769 82 18272085015972615374", "19611394 137 18130506418179991672", "20505436 4 17533213069195714601", "21623969 137 17274823537241826942", "21756936 100 9439405714090243873", "21795232 338 18412267242392349705", "22288116 15 17894917342840751058", "23424782 7 18411981386791264864", "23522609 53 13685730723220220602", "23559900 14 18271793644911551425", "23569943 247 17907867198500993602", "249057 3 18334852793386830877", "2838139 119 8070031055935896315", "395649 100 18259985981467582914", "4015057 19 16950574323415287764", "4073 2 18341895143433393558", "445580 160 18343581849831079623", "44802255 64 17604418584913817277", "4625314 4 18409164386155834084", "49967989 163 17822302326625825810", "5372103 7 13038088525065866203", "54039377 194 18041285465255844643", "57527293 21 17487337286424253101", "58083652 198 15554152744690488433", "6009941 240 18340764858628991445", "6376802 90 18126289631963288621", "70634741 139 18411418448936865952", "999808 66 17846500331215947262" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56135, 10, -2 }, { 2314, 10, -2 }, { 363, 10, -2 }, { 14, 10, -1 }, { 3828, 10, -2 }, { 221, 10, -2 }, { -4, 10, -1 }, { 1332, 10, -2 }, { 185, 10, -2 }, { -942, 10, -2 }, { 1, 10, -2 }, { -145, 10, -2 }, { -22, 10, -2 }, { 202, 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 { 1183911, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 318, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 9, 91, 172, 81, 215, 240, 69, 49, 212, 239, 55, 111, 214, 87, 59, 76, 139, 2, 126, 168, 227, 17, 197, 33, 180, 50, 255, 226, 45, 243, 62, 10, 209, 38, 258, 234, 18, 195, 166, 65, 88, 219, 63, 216, 11, 72, 152, 46, 149, 124, 229, 138, 202, 82, 156, 21, 42, 35, 225, 142, 5, 101, 77, 22, 114, 129, 267, 236, 196, 74, 206, 154, 60, 95, 131, 19, 29, 241, 151, 266, 43, 238, 183, 205, 113, 140, 48, 24, 39, 104, 157, 53, 242, 158, 250, 16, 58, 150, 123, 64, 192, 13, 96, 235, 34, 208, 75, 261, 253, 265, 125, 25, 174, 71, 164, 6, 228, 224, 230, 260, 28, 41, 70, 194, 36, 54, 218, 259, 211, 47, 112, 67, 145, 85, 222, 68, 128, 79, 177, 169, 221, 8, 257, 171, 251, 185, 80, 201, 37, 31, 207, 244, 203, 14, 179, 170, 217, 105, 135, 248, 40, 107, 220, 52, 44, 181, 51, 249, 27, 141, 162, 3, 109, 93, 73, 144, 173, 78, 56, 198, 117, 4, 98, 26, 99, 127, 61, 130, 23, 199, 189, 66, 163, 122, 245, 90, 12, 237, 1, 137, 175, 160, 176, 30, 210, 161, 146, 191, 262, 153, 193, 252, 143, 115, 15, 119, 32, 254, 178, 57, 97, 190, 116, 20, 223, 159, 92, 233, 100, 188, 120, 84, 264, 213, 167, 231, 7, 256, 106, 165, 155, 186, 110, 147, 108, 232, 134, 200, 184, 187, 103, 94, 132, 86, 118, 247, 246, 83, 133, 136, 263, 182, 102, 89, 204, 148, 121 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 -0.14", "11 -0.14", "12 -0.15", "14 -0.15", "15 0.08", "16 0.66", "17 -0.15", "18 0.14", "19 0.46", "2 -0.36", "20 0.2", "21 0.58", "22 0.04", "23 0.23", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.3", "29 0.78", "3 -0.43", "31 0.15", "35 0.15", "36 0.15", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.65", "51 0.5", "6 -0.57", "7 -0.66", "8 -0.57", "9 0.2" } }, { 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 { 9, 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 { "9", "1 13 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 acceptor", "3 5 6 29 anion", "5 1 8 20 22 23 rings", "6 10 11 12 14 15 17 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 29, 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 } } }