PC-Compound ::= { id { id cid 53377418 }, 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, s, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25 }, aid2 { 26, 23, 26, 13, 22, 11, 13, 27, 9, 12, 10, 22, 30, 9, 10, 14, 13, 15, 12, 16, 17, 18, 28, 19, 29, 20, 31, 21, 32, 19, 33, 34, 21, 35, 36, 23, 24, 25, 37, 26, 38 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 28367, 10, -4 }, { 20588, 10, -4 }, { -23989, 10, -4 }, { 36313, 10, -4 }, { -31349, 10, -4 }, { -1388, 10, -3 }, { 13853, 10, -4 }, { -7143, 10, -4 }, { -14972, 10, -4 }, { 6785, 10, -4 }, { -30253, 10, -4 }, { -21419, 10, -4 }, { -23928, 10, -4 }, { -13985, 10, -4 }, { 13871, 10, -4 }, { -37806, 10, -4 }, { -20203, 10, -4 }, { -6899, 10, -4 }, { 7029, 10, -4 }, { -36506, 10, -4 }, { -27708, 10, -4 }, { 27726, 10, -4 }, { 32271, 10, -4 }, { 45125, 10, -4 }, { 45388, 10, -4 }, { 32724, 10, -4 }, { -37631, 10, -4 }, { -2484, 10, -3 }, { 24621, 10, -4 }, { 8207, 10, -4 }, { -4466, 10, -3 }, { -13397, 10, -4 }, { -12227, 10, -4 }, { 12532, 10, -4 }, { -42334, 10, -4 }, { -26693, 10, -4 }, { 53971, 10, -4 }, { 54447, 10, -4 } }, y { { -46547, 10, -4 }, { -18114, 10, -4 }, { 17438, 10, -4 }, { 1696, 10, -3 }, { -2927, 10, -4 }, { 459, 10, -4 }, { 10149, 10, -4 }, { 22382, 10, -4 }, { 9971, 10, -4 }, { 2215, 10, -3 }, { -13045, 10, -4 }, { -11264, 10, -4 }, { 865, 10, -3 }, { 34481, 10, -4 }, { 34017, 10, -4 }, { -24723, 10, -4 }, { -21441, 10, -4 }, { 46348, 10, -4 }, { 46118, 10, -4 }, { -34792, 10, -4 }, { -33159, 10, -4 }, { 8288, 10, -4 }, { -5755, 10, -4 }, { -10698, 10, -4 }, { -24818, 10, -4 }, { -30129, 10, -4 }, { -4324, 10, -4 }, { 34822, 10, -4 }, { 34747, 10, -4 }, { 1785, 10, -4 }, { -26077, 10, -4 }, { -20301, 10, -4 }, { 55767, 10, -4 }, { 55366, 10, -4 }, { -43913, 10, -4 }, { -41009, 10, -4 }, { -455, 10, -3 }, { -30725, 10, -4 } }, z { { 6214, 10, -4 }, { 2669, 10, -4 }, { 21307, 10, -4 }, { -2297, 10, -4 }, { 13483, 10, -4 }, { -8178, 10, -4 }, { -935, 10, -4 }, { -1397, 10, -4 }, { 591, 10, -4 }, { -2107, 10, -4 }, { 3912, 10, -4 }, { -6733, 10, -4 }, { 12806, 10, -4 }, { -2562, 10, -4 }, { -3981, 10, -4 }, { 5162, 10, -4 }, { -16248, 10, -4 }, { -4435, 10, -4 }, { -5145, 10, -4 }, { -4384, 10, -4 }, { -15077, 10, -4 }, { -109, 10, -3 }, { 674, 10, -4 }, { 965, 10, -4 }, { 2852, 10, -4 }, { 3932, 10, -4 }, { 21343, 10, -4 }, { -2098, 10, -4 }, { -471, 10, -3 }, { 314, 10, -4 }, { 13484, 10, -4 }, { -2465, 10, -3 }, { -536, 10, -3 }, { -6624, 10, -4 }, { -3491, 10, -4 }, { -22516, 10, -4 }, { -12, 10, -3 }, { 3375, 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 "032E798A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 733223, 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 { 45703, 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 { "10721379 63 16189401283181958375", "107951 10 16741729494152573568", "11014199 57 18410855456255869822", "11552529 35 18130504150305410362", "12107183 9 18340782515629740723", "12156800 1 14892048635102715902", "12553582 1 18409450327534041756", "12788726 201 18116984486368226259", "13004483 165 18337946805741688785", "13140716 1 18341049631992716704", "13402501 40 16322870441179060558", "13785724 45 18340787987012523639", "138480 1 15024425196574811734", "13911987 19 17682131202970702884", "14251757 5 17764605222283123686", "14279260 333 16814906387530455946", "14790565 3 10338435149279643175", "14844126 61 18046898287015037002", "15230672 131 17184761191313640782", "16719943 64 17040912067443919330", "16728300 4 17175180093647109459", "17859628 97 16968008940268191418", "19930381 70 18192148415408508130", "20028762 73 17695348470896972644", "20775438 99 17691071172759150189", "20775530 9 18411412934241543114", "21133410 171 17396923168929454618", "21133410 52 17765411534105987054", "21421861 104 17981913018149933579", "23728640 28 17833259831552382768", "238918 7 17188409370023143071", "3383291 50 17615958920581191755", "3882209 13 17832097789628561378", "463206 1 18262240044143769642", "5265222 85 17257941391027888326", "5309563 4 18409448132642989630", "7097593 13 18342187699283517505", "9981440 41 17184463218633082177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51411, 10, -2 }, { 762, 10, -2 }, { 716, 10, -2 }, { 118, 10, -2 }, { 106, 10, -1 }, { 159, 10, -2 }, { 18, 10, -2 }, { -6, 10, 0 }, { 169, 10, -2 }, { -425, 10, -2 }, { -185, 10, -2 }, { -11, 10, -1 }, { -58, 10, -2 }, { -107, 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 { 1119097, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2788, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 29, 30, 16, 21, 8, 27, 7, 22, 14, 11, 24, 15, 19, 6, 28, 13, 25, 12, 4, 17, 5, 23, 18, 26, 2, 9, 10, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "38", "1 -0.12", "10 0.12", "11 0.12", "12 0.18", "13 0.63", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.71", "23 -0.05", "24 -0.15", "25 -0.15", "26 0.16", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.55", "6 -0.63", "7 -0.55", "8 0.09", "9 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "5 2 23 24 25 26 rings", "6 11 12 16 17 20 21 rings", "6 5 6 9 11 12 13 rings", "6 8 10 14 15 18 19 rings" } } }, count { heavy-atom 26, 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 10 } }