PC-Compounds ::= { { id { id cid 649572 }, 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, 52, 53 }, element { o, o, o, n, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 13, 16, 24, 20, 25, 11, 12, 14, 13, 15, 37, 14, 18, 14, 19, 9, 10, 13, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 16, 17, 21, 20, 38, 22, 39, 22, 40, 23, 23, 41, 42, 43, 26, 44, 45, 27, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 7324, 10, -4 }, { 31025, 10, -4 }, { 53742, 10, -4 }, { -37002, 10, -4 }, { 14567, 10, -4 }, { -56258, 10, -4 }, { -57926, 10, -4 }, { -8662, 10, -4 }, { -17413, 10, -4 }, { -14461, 10, -4 }, { -31894, 10, -4 }, { -2898, 10, -3 }, { 5265, 10, -4 }, { -50862, 10, -4 }, { 28625, 10, -4 }, { 36492, 10, -4 }, { 34239, 10, -4 }, { -69635, 10, -4 }, { -7125, 10, -3 }, { 48083, 10, -4 }, { 50335, 10, -4 }, { -77717, 10, -4 }, { 5613, 10, -3 }, { 33341, 10, -4 }, { 45964, 10, -4 }, { 21663, 10, -4 }, { 55266, 10, -4 }, { -8497, 10, -4 }, { -1351, 10, -3 }, { -17245, 10, -4 }, { -13945, 10, -4 }, { -8485, 10, -4 }, { -32609, 10, -4 }, { -37665, 10, -4 }, { -32729, 10, -4 }, { -29501, 10, -4 }, { 11109, 10, -4 }, { 28409, 10, -4 }, { -73816, 10, -4 }, { -76772, 10, -4 }, { 56746, 10, -4 }, { -88425, 10, -4 }, { 6692, 10, -3 }, { 34397, 10, -4 }, { 42567, 10, -4 }, { 39981, 10, -4 }, { 39368, 10, -4 }, { 12342, 10, -4 }, { 20379, 10, -4 }, { 23161, 10, -4 }, { 49628, 10, -4 }, { 62133, 10, -4 }, { 61431, 10, -4 } }, y { { 17005, 10, -4 }, { -28083, 10, -4 }, { 2182, 10, -3 }, { 1504, 10, -4 }, { -5347, 10, -4 }, { -6676, 10, -4 }, { 11041, 10, -4 }, { -313, 10, -4 }, { 9966, 10, -4 }, { -347, 10, -3 }, { 5207, 10, -4 }, { -8136, 10, -4 }, { 4969, 10, -4 }, { 1973, 10, -4 }, { -4276, 10, -4 }, { -1568, 10, -3 }, { 8313, 10, -4 }, { -5957, 10, -4 }, { 11216, 10, -4 }, { 9525, 10, -4 }, { -14467, 10, -4 }, { 2874, 10, -4 }, { -1864, 10, -4 }, { -37431, 10, -4 }, { 31823, 10, -4 }, { -47037, 10, -4 }, { 415, 10, -2 }, { -9464, 10, -4 }, { 11955, 10, -4 }, { 19543, 10, -4 }, { 5452, 10, -4 }, { -11192, 10, -4 }, { -3445, 10, -4 }, { 1334, 10, -3 }, { -924, 10, -3 }, { -17977, 10, -4 }, { -14871, 10, -4 }, { 17362, 10, -4 }, { -12909, 10, -4 }, { 18493, 10, -4 }, { -23237, 10, -4 }, { 3234, 10, -4 }, { -978, 10, -4 }, { -32317, 10, -4 }, { -42948, 10, -4 }, { 37198, 10, -4 }, { 27522, 10, -4 }, { -41622, 10, -4 }, { -52271, 10, -4 }, { -54432, 10, -4 }, { 49389, 10, -4 }, { 46117, 10, -4 }, { 36269, 10, -4 } }, z { { 337, 10, -3 }, { 511, 10, -3 }, { -692, 10, -4 }, { 899, 10, -4 }, { 4623, 10, -4 }, { -10026, 10, -4 }, { 6223, 10, -4 }, { 6079, 10, -4 }, { 13211, 10, -4 }, { -7687, 10, -4 }, { 14176, 10, -4 }, { -6716, 10, -4 }, { 4537, 10, -4 }, { -1035, 10, -4 }, { 3411, 10, -4 }, { 368, 10, -3 }, { 1957, 10, -4 }, { -11635, 10, -4 }, { 4116, 10, -4 }, { 743, 10, -4 }, { 2464, 10, -4 }, { -4774, 10, -4 }, { 997, 10, -4 }, { -5405, 10, -4 }, { -7251, 10, -4 }, { -6126, 10, -4 }, { -14249, 10, -4 }, { 12147, 10, -4 }, { 23267, 10, -4 }, { 7836, 10, -4 }, { -14077, 10, -4 }, { -12684, 10, -4 }, { 20886, 10, -4 }, { 18726, 10, -4 }, { -16963, 10, -4 }, { -1899, 10, -4 }, { 5593, 10, -4 }, { 2166, 10, -4 }, { -18836, 10, -4 }, { 9967, 10, -4 }, { 2731, 10, -4 }, { -6265, 10, -4 }, { 73, 10, -4 }, { -15054, 10, -4 }, { -3299, 10, -4 }, { 188, 10, -4 }, { -14894, 10, -4 }, { -8061, 10, -4 }, { 3406, 10, -4 }, { -14041, 10, -4 }, { -19309, 10, -4 }, { -7077, 10, -4 }, { -21635, 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 "0009E96400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 925223, 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 { 45672, 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 { "10299344 5 18202280300016876171", "10411042 1 17975692797947764426", "10554248 39 18128808660895381005", "10595046 47 18343864394623736793", "10673678 19 18264496246557220780", "10693767 8 17915191122625767350", "10835480 77 18187646959164789241", "10906281 52 17988378017825094947", "11135609 127 18338791320829925268", "11135609 187 18338795744429540184", "11181472 205 18269563741563820913", "12107183 9 17409096794246386043", "12236239 1 18201999928314088729", "12788726 201 17418100892703303915", "13533116 47 18201997677630289771", "1361 2 18340768148041677210", "14117953 113 18408608089534113268", "14251764 18 18060699503565286041", "15119646 104 18271523096484362475", "15183329 4 18340762664090249643", "15484559 13 18342745161007031404", "16120349 18 18335134315497021965", "16993427 108 17318152937009787506", "17492 89 17982450395678644578", "19319366 153 18272363187982520350", "19427546 62 18335985363261390970", "20157964 124 18408042918264616688", "20645477 70 18336542708029367914", "21033648 29 16443911699457416400", "21344244 78 18127958734138315418", "220451 1 17989768895807920515", "23081809 10 18131912650908296833", "23522609 53 17988103131249842937", "23559900 14 18341322409977164529", "255183 451 17984709909723332830", "29717793 49 18202568362898536020", "3004659 81 18272087162976131042", "335352 9 18409735059061450350", "34797466 226 18187362121634510361", "3534868 343 18271252620982401672", "394071 54 18113341911672412509", "397830 11 17387145345746871025", "4073 2 18261113019488109275", "44555599 121 18342184319640875281", "46194498 28 18260544502876835524", "504579 68 18271816734803180876", "6025842 7 18411138026644075446", "6327066 14 17973450086216390316", "8988823 20 18260265222797243666" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51812, 10, -2 }, { 1967, 10, -2 }, { 403, 10, -2 }, { 108, 10, -2 }, { 2974, 10, -2 }, { 227, 10, -2 }, { -3, 10, -2 }, { -759, 10, -2 }, { -408, 10, -2 }, { -1093, 10, -2 }, { -179, 10, -2 }, { 52, 10, -2 }, { -31, 10, -2 }, { -225, 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 { 108815, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2894, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 17, 14, 34, 28, 13, 3, 22, 7, 30, 38, 15, 25, 16, 29, 20, 26, 10, 32, 8, 24, 5, 36, 11, 31, 21, 27, 12, 19, 9, 23, 37, 18, 2, 6, 4, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "11 0.37", "12 0.37", "13 0.57", "14 0.72", "15 0.12", "16 0.08", "17 -0.15", "18 0.16", "19 0.16", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "3 -0.36", "37 0.37", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.55", "6 -0.62", "7 -0.62", "8 0.06" } }, { 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 { 92, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 7 acceptor", "4 4 6 7 14 cation", "6 15 16 17 20 21 23 rings", "6 4 8 9 10 11 12 rings", "6 6 7 14 18 19 22 rings" } } }, count { heavy-atom 27, 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 2 } } }