PC-Compounds ::= { { id { id cid 2969 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 12, 32, 12, 4, 5, 13, 14, 6, 15, 16, 7, 17, 18, 8, 19, 20, 9, 21, 22, 10, 23, 24, 11, 25, 26, 12, 27, 28, 29, 30, 31 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -57761, 10, -4 }, { -4804, 10, -3 }, { 17308, 10, -4 }, { 3942, 10, -4 }, { 29856, 10, -4 }, { -8611, 10, -4 }, { 42882, 10, -4 }, { -21646, 10, -4 }, { 55066, 10, -4 }, { -3403, 10, -3 }, { 68053, 10, -4 }, { -47022, 10, -4 }, { 17623, 10, -4 }, { 17602, 10, -4 }, { 3497, 10, -4 }, { 3775, 10, -4 }, { 2945, 10, -3 }, { 29783, 10, -4 }, { -8306, 10, -4 }, { -8484, 10, -4 }, { 43026, 10, -4 }, { 43329, 10, -4 }, { -22031, 10, -4 }, { -21743, 10, -4 }, { 54864, 10, -4 }, { 54762, 10, -4 }, { -34107, 10, -4 }, { -33732, 10, -4 }, { 68721, 10, -4 }, { 76629, 10, -4 }, { 68816, 10, -4 }, { -66227, 10, -4 } }, y { { 7175, 10, -4 }, { -13327, 10, -4 }, { 4378, 10, -4 }, { -3082, 10, -4 }, { -4366, 10, -4 }, { 5697, 10, -4 }, { 3656, 10, -4 }, { -236, 10, -3 }, { -5555, 10, -4 }, { 66, 10, -2 }, { 2331, 10, -4 }, { -1148, 10, -4 }, { 10179, 10, -4 }, { 11675, 10, -4 }, { -1012, 10, -3 }, { -917, 10, -3 }, { -10335, 10, -4 }, { -11451, 10, -4 }, { 12165, 10, -4 }, { 12301, 10, -4 }, { 1067, 10, -3 }, { 9628, 10, -4 }, { -8567, 10, -4 }, { -9264, 10, -4 }, { -12693, 10, -4 }, { -11378, 10, -4 }, { 13305, 10, -4 }, { 12642, 10, -4 }, { 9362, 10, -4 }, { -4445, 10, -4 }, { 8005, 10, -4 }, { 2221, 10, -4 } }, z { { -524, 10, -4 }, { 216, 10, -4 }, { 702, 10, -4 }, { 35, 10, -4 }, { -98, 10, -4 }, { 28, 10, -3 }, { 127, 10, -4 }, { 403, 10, -4 }, { -628, 10, -4 }, { -21, 10, -3 }, { -9, 10, -3 }, { -212, 10, -4 }, { 10011, 10, -4 }, { -749, 10, -3 }, { 8443, 10, -4 }, { -9093, 10, -4 }, { -9293, 10, -4 }, { 8277, 10, -4 }, { 9134, 10, -4 }, { -8477, 10, -4 }, { -8302, 10, -4 }, { 9315, 10, -4 }, { 9441, 10, -4 }, { -8124, 10, -4 }, { 7691, 10, -4 }, { -9911, 10, -4 }, { 8457, 10, -4 }, { -9347, 10, -4 }, { -8454, 10, -4 }, { -655, 10, -4 }, { 9241, 10, -4 }, { -425, 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 "00000B9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -637, 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 { 20356, 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 { "11287383 113 18341895220853587664", "12091667 2 17458345234567503465", "12815109 37 18410575080637169452", "13533116 47 16878213183454479416", "14123238 8 17675924291958169806", "1420 363 17989210352010851454", "14251718 22 18407760343818300842", "14251732 16 18340767156357113400", "17834072 33 18409731798252812380", "17834076 25 10231754487727602580", "187816 3 16008750203639724073", "20645477 70 18200597978359813678", "20767249 213 13045949006020834198", "23402539 116 18334853922540339829", "23521765 1 18341894086544410500", "42788 4 18410575085079881764", "4463277 17 18411981364731242656", "57483677 66 18410571777855187858", "8209 1 18410855456165588388" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23522, 10, -2 }, { 1685, 10, -2 }, { 9, 10, -1 }, { 6, 10, -1 }, { 677, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { 4, 10, -1 }, { 3, 10, -1 }, { -57, 10, -2 }, { 0, 10, 0 }, { 9, 10, -2 }, { -1, 10, -2 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 423456, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1514, 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, 158, 20, 152, 87, 63, 177, 3, 83, 164, 6, 8, 74, 137, 115, 31, 11, 174, 4, 131, 163, 150, 86, 69, 149, 24, 7, 109, 52, 96, 29, 160, 103, 148, 43, 170, 112, 36, 32, 126, 34, 101, 154, 122, 13, 85, 151, 173, 25, 104, 64, 110, 82, 140, 23, 162, 156, 44, 67, 98, 159, 106, 30, 80, 38, 12, 107, 79, 37, 172, 10, 169, 28, 145, 141, 46, 166, 97, 123, 5, 2, 176, 61, 133, 51, 146, 71, 18, 84, 116, 89, 17, 168, 114, 147, 111, 60, 142, 105, 27, 56, 119, 155, 48, 108, 161, 93, 130, 91, 139, 19, 47, 41, 22, 157, 134, 9, 76, 39, 143, 95, 57, 21, 40, 165, 99, 125, 88, 58, 128, 171, 153, 90, 14, 75, 54, 33, 118, 35, 135, 72, 15, 167, 49, 77, 117, 121, 129, 100, 59, 102, 26, 68, 42, 53, 138, 70, 16, 45, 81, 120, 62, 132, 55, 124, 92, 65, 175, 78, 66, 73, 113, 127, 144, 50, 94, 136 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "10 0.06", "12 0.66", "2 -0.57", "32 0.5" } }, { 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 { 8, 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 { "4", "1 1 acceptor", "1 11 hydrophobe", "1 2 acceptor", "3 1 2 12 anion" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }