PC-Compounds ::= { { id { id cid 1472220 }, 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 }, element { cl, cl, cl, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 21, 21, 22, 23, 23, 25, 25, 25 }, aid2 { 16, 17, 19, 5, 10, 16, 24, 25, 20, 18, 20, 32, 22, 24, 11, 26, 27, 12, 13, 14, 28, 15, 29, 17, 30, 17, 31, 19, 21, 22, 20, 23, 33, 34, 24, 35, 36, 37, 38 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 10, bottom 16, below -1, parity any, type tetrahedral }, planar { left 16, ltop 1, lbottom 4, right 19, rtop 3, rbottom 20, parity same, 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 }, conformers { { x { { 25292, 10, -4 }, { 4227, 10, -3 }, { -6616, 10, -4 }, { 1997, 10, -3 }, { 34061, 10, -4 }, { -50016, 10, -4 }, { -14526, 10, -4 }, { -13524, 10, -4 }, { -38742, 10, -4 }, { 20851, 10, -4 }, { 26208, 10, -4 }, { 39895, 10, -4 }, { 1743, 10, -3 }, { 44872, 10, -4 }, { 22407, 10, -4 }, { 13402, 10, -4 }, { 36127, 10, -4 }, { -22882, 10, -4 }, { 195, 10, -4 }, { -10067, 10, -4 }, { -25222, 10, -4 }, { -29694, 10, -4 }, { -3446, 10, -3 }, { -40895, 10, -4 }, { -56337, 10, -4 }, { 10937, 10, -4 }, { 27241, 10, -4 }, { 46799, 10, -4 }, { 6724, 10, -4 }, { 55587, 10, -4 }, { 15475, 10, -4 }, { -8988, 10, -4 }, { -20003, 10, -4 }, { -28552, 10, -4 }, { -36503, 10, -4 }, { -62133, 10, -4 }, { -6327, 10, -3 }, { -49004, 10, -4 } }, y { { -42495, 10, -4 }, { 48544, 10, -4 }, { -47814, 10, -4 }, { -16405, 10, -4 }, { -19356, 10, -4 }, { 26205, 10, -4 }, { -2446, 10, -3 }, { -14556, 10, -4 }, { 8224, 10, -4 }, { -642, 10, -3 }, { 733, 10, -3 }, { 9649, 10, -4 }, { 17604, 10, -4 }, { 22424, 10, -4 }, { 30378, 10, -4 }, { -312, 10, -2 }, { 32788, 10, -4 }, { -3977, 10, -4 }, { -33311, 10, -4 }, { -2355, 10, -3 }, { 4145, 10, -4 }, { -1708, 10, -4 }, { 14472, 10, -4 }, { 16076, 10, -4 }, { 27414, 10, -4 }, { -5646, 10, -4 }, { -11555, 10, -4 }, { 1651, 10, -4 }, { 15836, 10, -4 }, { 24154, 10, -4 }, { 38356, 10, -4 }, { -15553, 10, -4 }, { 2642, 10, -4 }, { -7465, 10, -4 }, { 21032, 10, -4 }, { 18429, 10, -4 }, { 35864, 10, -4 }, { 29517, 10, -4 } }, z { { -4727, 10, -4 }, { 4225, 10, -4 }, { -696, 10, -3 }, { 823, 10, -3 }, { 12441, 10, -4 }, { -1002, 10, -4 }, { 1564, 10, -3 }, { -5712, 10, -4 }, { 8386, 10, -4 }, { -6852, 10, -4 }, { -4096, 10, -4 }, { -4811, 10, -4 }, { -842, 10, -4 }, { -2236, 10, -4 }, { 1733, 10, -4 }, { 703, 10, -4 }, { 1036, 10, -4 }, { -4843, 10, -4 }, { -414, 10, -4 }, { 426, 10, -3 }, { -15738, 10, -4 }, { 6875, 10, -4 }, { -14573, 10, -4 }, { -2408, 10, -4 }, { 11685, 10, -4 }, { -11377, 10, -4 }, { -14133, 10, -4 }, { -7339, 10, -4 }, { -253, 10, -4 }, { -281, 10, -3 }, { 4276, 10, -4 }, { -14771, 10, -4 }, { -25143, 10, -4 }, { 15937, 10, -4 }, { -22964, 10, -4 }, { 14059, 10, -4 }, { 112, 10, -2 }, { 19543, 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 "001676DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 714444, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10483366 6 18196108646845850894", "10937287 8 18339642346870979356", "1100329 8 18409157815071973490", "11059845 2 18052509322965594568", "11135609 187 18264751329445402485", "12107183 9 18263907982683696848", "12633257 1 18187909656649593498", "12788726 201 17983558978324901071", "13140716 1 18333730187160292859", "13590594 115 17547297696259650522", "138480 1 17978509732839686054", "13944108 23 18047482118836460812", "13965767 371 18113611292316396052", "14251764 75 18340777004638846529", "14363568 33 18193001421851472516", "15081414 286 18123745353519096126", "151778 21 18408324363029064489", "1768 85 18337684010052931041", "18785283 64 18262244300767121937", "19930381 70 18409446947658822613", "20621476 13 18191859020585696861", "21591340 35 18201717332066857512", "21860390 5 18198055872494074342", "22122407 14 17909003010923343457", "22182937 141 18266744773183430341", "238 59 17684040843539168503", "23845131 108 18333734615841280979", "25019877 29 16478007709284945054", "283562 15 17687455076578712178", "3117164 225 18121758772996096728", "469060 322 17393896479689264123", "474 4 18267861688520057563", "5048184 11 18337669823010931140", "5252454 2 18259990396219002180", "550186 7 17621052288454738484", "5939293 188 18192423083141629282", "653340 110 17979070814719931296", "9981440 41 18266730466731776986" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49638, 10, -2 }, { 99, 10, -1 }, { 708, 10, -2 }, { 116, 10, -2 }, { 385, 10, -2 }, { 358, 10, -2 }, { -1, 10, -2 }, { -1517, 10, -2 }, { 97, 10, -2 }, { -336, 10, -2 }, { 41, 10, -2 }, { 83, 10, -2 }, { 5, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1005044, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 44, 43, 69, 3, 15, 20, 61, 120, 113, 57, 95, 11, 97, 104, 90, 19, 31, 124, 96, 117, 68, 71, 58, 54, 80, 110, 109, 51, 42, 123, 112, 65, 81, 60, 128, 41, 64, 17, 70, 55, 114, 23, 67, 118, 105, 18, 63, 52, 2, 56, 125, 25, 126, 34, 21, 13, 99, 88, 32, 39, 28, 93, 47, 100, 16, 115, 106, 59, 94, 14, 8, 101, 122, 116, 87, 121, 111, 12, 33, 7, 22, 77, 50, 127, 30, 85, 38, 36, 29, 24, 91, 40, 27, 46, 89, 86, 66, 103, 72, 83, 107, 98, 49, 75, 4, 73, 37, 78, 102, 26, 82, 62, 119, 45, 74, 76, 48, 9, 79, 92, 5, 53, 10, 108, 84, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.14", "10 0.34", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.2", "17 0.18", "18 0.12", "19 0.15", "2 -0.18", "20 0.62", "21 -0.15", "22 0.16", "23 -0.15", "24 0.39", "25 0.28", "28 0.15", "29 0.15", "3 -0.14", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "4 0.25", "5 -0.5", "6 -0.36", "7 -0.57", "8 -0.55", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "6 11 12 13 14 15 17 rings", "6 9 18 21 22 23 24 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }