PC-Compound ::= { id { id cid 53377416 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 12, 7, 9, 26, 10, 12, 31, 8, 11, 23, 25, 7, 8, 13, 14, 12, 15, 27, 28, 11, 18, 19, 16, 29, 17, 30, 22, 23, 17, 32, 33, 20, 34, 21, 35, 21, 36, 37, 24, 38, 39, 25, 40, 41 }, order { double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -25575, 10, -4 }, { 13601, 10, -4 }, { -30618, 10, -4 }, { -12834, 10, -4 }, { 44647, 10, -4 }, { -8529, 10, -4 }, { 537, 10, -3 }, { -1516, 10, -3 }, { 27873, 10, -4 }, { -28201, 10, -4 }, { -19226, 10, -4 }, { -24356, 10, -4 }, { -16477, 10, -4 }, { 11324, 10, -4 }, { 33828, 10, -4 }, { -10524, 10, -4 }, { 3376, 10, -4 }, { -34604, 10, -4 }, { -16686, 10, -4 }, { -3199, 10, -3 }, { -23034, 10, -4 }, { 34147, 10, -4 }, { 39161, 10, -4 }, { 39711, 10, -4 }, { 44779, 10, -4 }, { 9035, 10, -4 }, { 31628, 10, -4 }, { 31463, 10, -4 }, { -27323, 10, -4 }, { 22088, 10, -4 }, { -36998, 10, -4 }, { -16712, 10, -4 }, { 8005, 10, -4 }, { -41573, 10, -4 }, { -9744, 10, -4 }, { -36918, 10, -4 }, { -20997, 10, -4 }, { 30089, 10, -4 }, { 39191, 10, -4 }, { 40066, 10, -4 }, { 49222, 10, -4 } }, y { { 15409, 10, -4 }, { 10942, 10, -4 }, { -5871, 10, -4 }, { -1579, 10, -4 }, { -21401, 10, -4 }, { 21148, 10, -4 }, { 2227, 10, -3 }, { 8102, 10, -4 }, { 11623, 10, -4 }, { -16184, 10, -4 }, { -13934, 10, -4 }, { 6355, 10, -4 }, { 32457, 10, -4 }, { 34702, 10, -4 }, { -2049, 10, -4 }, { 4489, 10, -3 }, { 46013, 10, -4 }, { -28503, 10, -4 }, { -24291, 10, -4 }, { -38746, 10, -4 }, { -36648, 10, -4 }, { -8031, 10, -4 }, { -9088, 10, -4 }, { -2069, 10, -3 }, { -26896, 10, -4 }, { 2019, 10, -4 }, { 18151, 10, -4 }, { 15742, 10, -4 }, { 31738, 10, -4 }, { 36082, 10, -4 }, { -759, 10, -3 }, { 53694, 10, -4 }, { 55697, 10, -4 }, { -30218, 10, -4 }, { -22794, 10, -4 }, { -48363, 10, -4 }, { -44633, 10, -4 }, { -2925, 10, -4 }, { -4973, 10, -4 }, { -25547, 10, -4 }, { -36775, 10, -4 } }, z { { 20389, 10, -4 }, { -366, 10, -4 }, { 13188, 10, -4 }, { -8052, 10, -4 }, { -828, 10, -3 }, { -1976, 10, -4 }, { -2244, 10, -4 }, { 281, 10, -4 }, { -554, 10, -4 }, { 4078, 10, -4 }, { -6356, 10, -4 }, { 12262, 10, -4 }, { -3845, 10, -4 }, { -4382, 10, -4 }, { 1362, 10, -4 }, { -5983, 10, -4 }, { -6252, 10, -4 }, { 5578, 10, -4 }, { -15404, 10, -4 }, { -3503, 10, -4 }, { -13982, 10, -4 }, { 13911, 10, -4 }, { -9316, 10, -4 }, { 15376, 10, -4 }, { 4072, 10, -4 }, { 1155, 10, -4 }, { 7432, 10, -4 }, { -10071, 10, -4 }, { -3729, 10, -4 }, { -4656, 10, -4 }, { 20903, 10, -4 }, { -7452, 10, -4 }, { -7916, 10, -4 }, { 13735, 10, -4 }, { -23639, 10, -4 }, { -2414, 10, -4 }, { -21059, 10, -4 }, { 22601, 10, -4 }, { -19362, 10, -4 }, { 2506, 10, -3 }, { 4682, 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 "032E798800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 86146, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50778, 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 { "10090160 65 17186436283822884037", "10483366 6 18122599701558709597", "107951 10 17102861923747887728", "11014199 57 18411136982798457834", "11069576 57 17624123210913394175", "11552529 35 18059856173160874378", "11578080 2 17483100928405422913", "12107183 9 18340220686662985091", "12156800 1 15298663423969704920", "12553582 1 18337109081044928022", "12788726 201 18188782638875370362", "13004483 165 18409438181261209105", "13726171 33 17909019559463684300", "13785724 45 18268165286810493735", "138480 1 15456489307358494998", "14251757 5 18124322610446209670", "14844126 61 18118387463606136914", "14863182 85 17687745352085980244", "15230672 131 17400369945537360694", "15927050 60 17116068093860031957", "16719943 64 17473820624727445174", "16728300 4 17390505191029626987", "17818456 19 17987255476593221315", "17980427 26 13710159895810553101", "20028762 73 18198335149165356653", "20291156 8 18338797917909851514", "20775530 9 18268988850846728258", "21133410 230 17185920131981144499", "21133410 52 17477177893831773978", "21133410 58 18049697888507707847", "21133410 62 15598887831768299542", "21421861 104 17836383896627737835", "2255824 54 17617376624776585308", "235170 7 14562824252447709186", "23598288 3 18116162073298447244", "23728640 28 17976244756076977312", "238918 7 17693094067668441414", "3027735 51 17909531875414137101", "3298306 158 17114939990449421182", "508706 21 18054792780413473550", "5265222 85 17546170697790720126", "5309563 4 18193271021375757686", "613672 6 18193811916693674166", "70634741 139 17337349306440316126", "7097593 13 18198071471883565793", "9981440 41 17544190476520998281" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48869, 10, -2 }, { 769, 10, -2 }, { 658, 10, -2 }, { 138, 10, -2 }, { 54, 10, -1 }, { 499, 10, -2 }, { 34, 10, -2 }, { -1056, 10, -2 }, { 118, 10, -2 }, { -99, 10, -2 }, { -177, 10, -2 }, { -35, 10, -2 }, { -57, 10, -2 }, { -154, 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 { 1082354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2575, 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, 19, 20, 38, 44, 24, 46, 50, 43, 30, 25, 52, 4, 27, 31, 48, 6, 22, 29, 47, 28, 15, 14, 8, 39, 45, 3, 23, 36, 51, 26, 42, 32, 16, 2, 21, 49, 5, 7, 13, 40, 10, 17, 35, 11, 34, 18, 37, 12, 33, 9, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 -0.57", "10 0.12", "11 0.18", "12 0.63", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.87", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 -0.15", "25 0.16", "26 0.4", "29 0.15", "3 -0.55", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.63", "40 0.15", "41 0.15", "5 -0.62", "6 0.09", "7 0.1", "8 0.36", "9 0.51" } }, { 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 { "10", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 10 11 18 19 20 21 rings", "6 3 4 8 10 11 12 rings", "6 5 15 22 23 24 25 rings", "6 6 7 13 14 16 17 rings" } } }, count { heavy-atom 25, 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 8 } }