PC-Compounds ::= { { id { id cid 44280710 }, 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 }, element { br, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 17, 6, 7, 27, 7, 11, 10, 19, 13, 35, 36, 8, 23, 24, 9, 13, 25, 26, 10, 15, 12, 12, 14, 28, 29, 30, 17, 18, 16, 31, 19, 32, 20, 21, 33, 34, 22, 37, 22, 38, 39 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -23182, 10, -4 }, { 21808, 10, -4 }, { -1513, 10, -4 }, { 3323, 10, -4 }, { 55526, 10, -4 }, { 20353, 10, -4 }, { 10721, 10, -4 }, { 33973, 10, -4 }, { 12974, 10, -4 }, { 1877, 10, -4 }, { -1196, 10, -3 }, { -10753, 10, -4 }, { 42738, 10, -4 }, { -24939, 10, -4 }, { 25817, 10, -4 }, { 27337, 10, -4 }, { -3118, 10, -3 }, { -31242, 10, -4 }, { 15871, 10, -4 }, { -43726, 10, -4 }, { -4379, 10, -3 }, { -50033, 10, -4 }, { 1453, 10, -3 }, { 1496, 10, -3 }, { 32411, 10, -4 }, { 39146, 10, -4 }, { 29949, 10, -4 }, { -19586, 10, -4 }, { 44629, 10, -4 }, { 37703, 10, -4 }, { 34864, 10, -4 }, { 37158, 10, -4 }, { -26534, 10, -4 }, { 16451, 10, -4 }, { 60435, 10, -4 }, { 61431, 10, -4 }, { -48757, 10, -4 }, { -48699, 10, -4 }, { -59802, 10, -4 } }, y { { -5674, 10, -4 }, { -8367, 10, -4 }, { -5315, 10, -4 }, { 35978, 10, -4 }, { -33722, 10, -4 }, { -22492, 10, -4 }, { 375, 10, -4 }, { -29316, 10, -4 }, { 14104, 10, -4 }, { 22648, 10, -4 }, { 3117, 10, -4 }, { 16886, 10, -4 }, { -26858, 10, -4 }, { -3206, 10, -4 }, { 19719, 10, -4 }, { 33445, 10, -4 }, { -7608, 10, -4 }, { -4863, 10, -4 }, { 41059, 10, -4 }, { -13667, 10, -4 }, { -10921, 10, -4 }, { -15324, 10, -4 }, { -24868, 10, -4 }, { -2661, 10, -3 }, { -40094, 10, -4 }, { -25703, 10, -4 }, { -4371, 10, -4 }, { 23162, 10, -4 }, { -16164, 10, -4 }, { -30563, 10, -4 }, { 13771, 10, -4 }, { 38021, 10, -4 }, { -1504, 10, -4 }, { 51844, 10, -4 }, { -30124, 10, -4 }, { -31618, 10, -4 }, { -17165, 10, -4 }, { -12212, 10, -4 }, { -20042, 10, -4 } }, z { { -27077, 10, -4 }, { 3924, 10, -4 }, { 2764, 10, -4 }, { -1136, 10, -4 }, { -4479, 10, -4 }, { 5268, 10, -4 }, { 2641, 10, -4 }, { 635, 10, -3 }, { 1367, 10, -4 }, { 127, 10, -4 }, { 1556, 10, -4 }, { 242, 10, -4 }, { -5947, 10, -4 }, { 1729, 10, -4 }, { 1274, 10, -4 }, { -25, 10, -4 }, { -9942, 10, -4 }, { 14061, 10, -4 }, { -1188, 10, -4 }, { -9282, 10, -4 }, { 14722, 10, -4 }, { 3051, 10, -4 }, { 14251, 10, -4 }, { -335, 10, -3 }, { 7687, 10, -4 }, { 15336, 10, -4 }, { 8468, 10, -4 }, { -694, 10, -4 }, { -7346, 10, -4 }, { -1494, 10, -3 }, { 2046, 10, -4 }, { -157, 10, -4 }, { 23272, 10, -4 }, { -224, 10, -3 }, { 3696, 10, -4 }, { -12514, 10, -4 }, { -18261, 10, -4 }, { 24324, 10, -4 }, { 3567, 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 "02A3AB8600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 682493, 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 { 50777, 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 { "10411042 1 18337956679866675794", "1100329 8 18120938304713195809", "12107183 9 18197511640809436769", "121448 382 17190927775821330997", "12160290 23 17405682810731675496", "12236239 1 17701269268188064465", "12553582 1 18337948974537338138", "12788726 201 17685486555358606739", "13009979 54 17988653960361806491", "13140716 1 17835801172265396288", "13533116 47 18269836579387536915", "13583140 156 15870215209158905513", "138480 1 18409730660028456682", "13911987 19 17757267455003975821", "13955234 65 18267590289093167993", "14251757 5 17901943041531898612", "14767858 380 18262257559885345710", "15042514 8 17833837070883038474", "15842332 3 17845371218942729095", "17138139 8 16835980121076735575", "17492 89 18339645646181706235", "17539 30 17978220570098368868", "1813 80 18201449021349109214", "18915476 22 18118102879072980213", "19427546 20 17974296417820993838", "20028762 73 17766277957162004254", "20101258 96 18267029345242966370", "204376 136 17831018296911391185", "20505436 4 17556316277757799357", "20645477 70 18190164853903852499", "20693207 138 17894346692185294511", "21304303 282 16745609666834898820", "2255824 54 18268715080840444786", "23559900 14 18408878547302089323", "23566358 27 18339926042446314335", "23598288 3 17904784188447438028", "3091708 16 9357591057919714968", "3421961 26 18410578400388582706", "4409770 3 17686060487533250293", "458136 41 18120099639048896617", "474 4 17979356692117488521", "5309563 4 18338235968441580963", "621550 5 17749402442313754295", "633830 44 17911250734095334197", "6669772 16 18123477339534387604", "7970288 3 18340205193851811063", "81228 2 17761744309563629449", "8272917 22 18338519771880610577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43877, 10, -2 }, { 901, 10, -2 }, { 476, 10, -2 }, { 141, 10, -2 }, { 25, 10, -1 }, { 199, 10, -2 }, { 88, 10, -2 }, { -941, 10, -2 }, { -13, 10, -2 }, { -93, 10, -1 }, { 13, 10, -2 }, { 188, 10, -2 }, { -56, 10, -2 }, { 23, 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 { 937564, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2486, 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 { 2, 16, 6, 17, 8, 23, 10, 22, 13, 1, 3, 18, 15, 24, 9, 12, 7, 20, 14, 21, 5, 19, 11, 4 } } } } }, 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 -0.11", "10 0.31", "11 0.31", "12 -0.15", "13 0.27", "15 -0.15", "16 -0.15", "17 0.11", "18 -0.15", "19 0.16", "2 -0.87", "20 -0.15", "21 -0.15", "22 -0.15", "27 0.4", "28 0.15", "3 -0.62", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.36", "36 0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "5 -0.99", "6 0.37", "7 0.41" } }, { 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 { 5, 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 { "10", "1 1 hydrophobe", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 14 17 18 20 21 22 rings", "6 3 7 9 10 11 12 rings", "6 4 9 10 15 16 19 rings" } } }, count { heavy-atom 22, 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 4 } } }