PC-Compounds ::= { { id { id cid 68195458 }, 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 }, element { 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 14, 15, 8, 11, 13, 17, 18, 25, 26, 12, 13, 36, 16, 18, 9, 12, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 14, 37, 38, 16, 39, 40, 17, 20, 19, 21, 22, 41, 42, 43, 23, 44, 24, 45, 25, 46, 25, 47, 48, 49, 50 }, order { single, single, single, single, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 12, below 27, 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 }, conformers { { x { { 317, 10, -2 }, { 34581, 10, -4 }, { 40993, 10, -4 }, { -12018, 10, -4 }, { -57618, 10, -4 }, { 18518, 10, -4 }, { 2097, 10, -4 }, { 21218, 10, -4 }, { 18224, 10, -4 }, { 25863, 10, -4 }, { 38326, 10, -4 }, { 2027, 10, -3 }, { 29089, 10, -4 }, { 2462, 10, -3 }, { 24292, 10, -4 }, { 9262, 10, -4 }, { 731, 10, -4 }, { -1036, 10, -3 }, { -22511, 10, -4 }, { 2406, 10, -4 }, { -21978, 10, -4 }, { -34843, 10, -4 }, { -33774, 10, -4 }, { -46639, 10, -4 }, { -46105, 10, -4 }, { -56344, 10, -4 }, { 14531, 10, -4 }, { 22318, 10, -4 }, { 7522, 10, -4 }, { 2019, 10, -3 }, { 28042, 10, -4 }, { 42562, 10, -4 }, { 46029, 10, -4 }, { 11515, 10, -4 }, { 29228, 10, -4 }, { 9001, 10, -4 }, { 13751, 10, -4 }, { 28549, 10, -4 }, { 27679, 10, -4 }, { 27952, 10, -4 }, { 11942, 10, -4 }, { -559, 10, -3 }, { 2168, 10, -4 }, { -12476, 10, -4 }, { -35682, 10, -4 }, { -32635, 10, -4 }, { -56219, 10, -4 }, { -6647, 10, -3 }, { -51705, 10, -4 }, { -51128, 10, -4 } }, y { { 28301, 10, -4 }, { -19375, 10, -4 }, { 245, 10, -4 }, { 26809, 10, -4 }, { -14731, 10, -4 }, { -5508, 10, -4 }, { 9583, 10, -4 }, { -22053, 10, -4 }, { -36433, 10, -4 }, { -37716, 10, -4 }, { -29627, 10, -4 }, { -19475, 10, -4 }, { 3307, 10, -4 }, { 175, 10, -2 }, { 20575, 10, -4 }, { 20844, 10, -4 }, { 31327, 10, -4 }, { 13711, 10, -4 }, { 6401, 10, -4 }, { 45425, 10, -4 }, { -7103, 10, -4 }, { 12803, 10, -4 }, { -14203, 10, -4 }, { 5704, 10, -4 }, { -7798, 10, -4 }, { -28513, 10, -4 }, { -1536, 10, -3 }, { -43416, 10, -4 }, { -38418, 10, -4 }, { -33054, 10, -4 }, { -48048, 10, -4 }, { -25062, 10, -4 }, { -35788, 10, -4 }, { -24528, 10, -4 }, { -23044, 10, -4 }, { -1986, 10, -4 }, { 18529, 10, -4 }, { 20489, 10, -4 }, { 26133, 10, -4 }, { 1034, 10, -3 }, { 47079, 10, -4 }, { 48693, 10, -4 }, { 51749, 10, -4 }, { -12297, 10, -4 }, { 23305, 10, -4 }, { -24659, 10, -4 }, { 1074, 10, -3 }, { -32458, 10, -4 }, { -34285, 10, -4 }, { -29791, 10, -4 } }, z { { -7263, 10, -4 }, { 6969, 10, -4 }, { -16935, 10, -4 }, { 7647, 10, -4 }, { -4589, 10, -4 }, { -15322, 10, -4 }, { 3708, 10, -4 }, { 2394, 10, -4 }, { 626, 10, -3 }, { 192, 10, -2 }, { 16292, 10, -4 }, { -12519, 10, -4 }, { -17321, 10, -4 }, { -19928, 10, -4 }, { 7312, 10, -4 }, { 6856, 10, -4 }, { 9256, 10, -4 }, { 4335, 10, -4 }, { 2028, 10, -4 }, { 12942, 10, -4 }, { -1429, 10, -4 }, { 3254, 10, -4 }, { -3663, 10, -4 }, { 1019, 10, -4 }, { -2439, 10, -4 }, { -8062, 10, -4 }, { 7951, 10, -4 }, { -1141, 10, -4 }, { 731, 10, -3 }, { 27343, 10, -4 }, { 22026, 10, -4 }, { 25282, 10, -4 }, { 11536, 10, -4 }, { -16732, 10, -4 }, { -17717, 10, -4 }, { -15738, 10, -4 }, { -20403, 10, -4 }, { -29701, 10, -4 }, { 16126, 10, -4 }, { 8564, 10, -4 }, { 18045, 10, -4 }, { 19664, 10, -4 }, { 4016, 10, -4 }, { -2432, 10, -4 }, { 5931, 10, -4 }, { -6311, 10, -4 }, { 1992, 10, -4 }, { -94, 10, -2 }, { 9, 10, -4 }, { -17609, 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 "0410948200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 504282, 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 { 35523, 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 { "11186622 123 18125998510848935127", "114674 6 18125159591707537137", "11552529 35 17472405566215919578", "11578080 2 17896304823414957164", "12553582 1 18200324199520839757", "12788726 201 18124612885162141353", "13004483 165 17176578659763617698", "13083527 12 18337943507391428288", "14068700 675 18336540504895845970", "14100547 121 16605178877636304434", "14863182 85 18263911289254464472", "15003188 105 18339639048478845887", "15324115 91 17968382345979552487", "17138139 8 18339094769175320606", "18681886 176 18131075943765728182", "19026451 147 18409726257471317634", "19319366 153 18263364870313998366", "20567600 347 18263923422304758594", "20600515 1 17839732669543249320", "20775530 9 17898854547961660418", "21421861 104 18267317442906617616", "21452121 199 18340201895447828680", "23366157 5 18337391668761358453", "23419403 2 17901915627288475900", "23557571 272 17485080791762718722", "23559900 14 17915472592188282183", "404807 78 17172658213495335083", "4058900 60 18119542173748198156", "444735 86 17769080586853649183", "460360 51 18337110060614470177", "463206 1 18410014359540114787", "474144 1 18334298634693121198", "5265222 85 15602323053800732190", "6823239 73 17561092392664559542", "9709674 26 18056201521433450389" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50548, 10, -2 }, { 971, 10, -2 }, { 558, 10, -2 }, { 164, 10, -2 }, { 1455, 10, -2 }, { 18, 10, -2 }, { -33, 10, -2 }, { 71, 10, -1 }, { -236, 10, -2 }, { -444, 10, -2 }, { 306, 10, -2 }, { -211, 10, -2 }, { 23, 10, -2 }, { -284, 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 { 1052094, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 291, 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 { 2, 55, 51, 88, 39, 68, 76, 25, 74, 7, 33, 1, 21, 52, 75, 91, 9, 67, 6, 42, 14, 27, 20, 29, 58, 11, 84, 15, 61, 69, 23, 65, 24, 43, 82, 85, 77, 83, 35, 32, 34, 60, 17, 64, 47, 4, 56, 49, 45, 40, 37, 89, 62, 18, 48, 57, 28, 5, 46, 8, 54, 19, 78, 36, 73, 3, 16, 12, 38, 10, 90, 87, 70, 66, 41, 44, 79, 63, 13, 26, 59, 71, 31, 72, 53, 30, 81, 86, 22, 80, 50 } } } } }, 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 -0.46", "11 0.28", "12 0.3", "13 0.57", "14 0.29", "15 0.41", "16 0.05", "17 -0.04", "18 0.43", "19 0.05", "2 -0.56", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "3 -0.57", "36 0.37", "4 -0.28", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "6 -0.73", "7 -0.57", "8 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 { 1, 10, 1 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "5 2 8 9 10 11 rings", "5 4 7 16 17 18 rings", "6 19 21 22 23 24 25 rings" } } }, count { heavy-atom 26, 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 } } }