PC-Compounds ::= { { id { id cid 8633 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 5, 14, 14, 16, 44, 45, 5, 6, 10, 21, 8, 22, 9, 23, 24, 8, 9, 11, 25, 26, 27, 28, 29, 12, 13, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 15, 16, 17, 18, 19, 40, 20, 41, 20, 42, 43 }, 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, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 10, below 21, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 8, below 22, parity any, type tetrahedral }, tetrahedral { center 7, above 8, top 9, bottom 11, below 25, parity any, type tetrahedral } }, 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 }, conformers { { x { { 384, 10, -3 }, { -8597, 10, -4 }, { -32325, 10, -4 }, { 27439, 10, -4 }, { 15164, 10, -4 }, { 25648, 10, -4 }, { 10218, 10, -4 }, { 11984, 10, -4 }, { 22478, 10, -4 }, { 30409, 10, -4 }, { 7662, 10, -4 }, { 31854, 10, -4 }, { 43001, 10, -4 }, { -7695, 10, -4 }, { -19469, 10, -4 }, { -31123, 10, -4 }, { -18274, 10, -4 }, { -42014, 10, -4 }, { -29165, 10, -4 }, { -41035, 10, -4 }, { 36056, 10, -4 }, { 17124, 10, -4 }, { 34757, 10, -4 }, { 17632, 10, -4 }, { 1437, 10, -4 }, { 3037, 10, -4 }, { 20269, 10, -4 }, { 2076, 10, -3 }, { 31208, 10, -4 }, { 22143, 10, -4 }, { -1301, 10, -4 }, { 6128, 10, -4 }, { 16094, 10, -4 }, { 38971, 10, -4 }, { 35497, 10, -4 }, { 22285, 10, -4 }, { 51382, 10, -4 }, { 46085, 10, -4 }, { 41391, 10, -4 }, { -9219, 10, -4 }, { -51326, 10, -4 }, { -28418, 10, -4 }, { -49517, 10, -4 }, { -24532, 10, -4 }, { -41003, 10, -4 } }, y { { -5608, 10, -4 }, { -1669, 10, -4 }, { 10077, 10, -4 }, { -142, 10, -3 }, { 1562, 10, -4 }, { 4258, 10, -4 }, { 22271, 10, -4 }, { 16544, 10, -4 }, { 19201, 10, -4 }, { -16413, 10, -4 }, { 37324, 10, -4 }, { -22201, 10, -4 }, { -19002, 10, -4 }, { -397, 10, -3 }, { -5348, 10, -4 }, { 1552, 10, -4 }, { -13697, 10, -4 }, { 54, 10, -4 }, { -15196, 10, -4 }, { -832, 10, -3 }, { 3681, 10, -4 }, { -1519, 10, -4 }, { 3064, 10, -4 }, { -1067, 10, -4 }, { 17592, 10, -4 }, { 18807, 10, -4 }, { 21777, 10, -4 }, { 22726, 10, -4 }, { 24662, 10, -4 }, { -21695, 10, -4 }, { 39516, 10, -4 }, { 41383, 10, -4 }, { 42634, 10, -4 }, { -1645, 10, -3 }, { -32528, 10, -4 }, { -22574, 10, -4 }, { -12813, 10, -4 }, { -29484, 10, -4 }, { -17191, 10, -4 }, { -19296, 10, -4 }, { 535, 10, -3 }, { -21743, 10, -4 }, { -9494, 10, -4 }, { 11522, 10, -4 }, { 15012, 10, -4 } }, z { { -3975, 10, -4 }, { -22942, 10, -4 }, { -15935, 10, -4 }, { -83, 10, -4 }, { -8865, 10, -4 }, { 14079, 10, -4 }, { 5092, 10, -4 }, { -9063, 10, -4 }, { 13783, 10, -4 }, { 585, 10, -4 }, { 4521, 10, -4 }, { -1346, 10, -3 }, { 8808, 10, -4 }, { -10981, 10, -4 }, { -2042, 10, -4 }, { -4734, 10, -4 }, { 8906, 10, -4 }, { 3851, 10, -4 }, { 17491, 10, -4 }, { 14964, 10, -4 }, { -4631, 10, -4 }, { -19202, 10, -4 }, { 20028, 10, -4 }, { 1935, 10, -3 }, { 9728, 10, -4 }, { -14952, 10, -4 }, { -14027, 10, -4 }, { 24025, 10, -4 }, { 9982, 10, -4 }, { 5516, 10, -4 }, { -1376, 10, -4 }, { 14575, 10, -4 }, { -26, 10, -4 }, { -19482, 10, -4 }, { -13018, 10, -4 }, { -18754, 10, -4 }, { 5427, 10, -4 }, { 7937, 10, -4 }, { 19476, 10, -4 }, { 11054, 10, -4 }, { 2, 10, -1 }, { 26125, 10, -4 }, { 21644, 10, -4 }, { -22202, 10, -4 }, { -17568, 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 "000021B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 650707, 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 { 30446, 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 { "10366900 7 18044944708039115107", "10382601 240 18130221683513364896", "104564 63 17982176621540774734", "10764073 3 12818835890005898446", "11086676 242 17846218826348383112", "11640471 11 16844446205505957849", "121448 382 11026949974220968272", "12506688 2 18260834761098920754", "12507560 18 18043522820455969305", "12553582 1 18272652316611798318", "12633257 1 18268169637759499411", "12714826 92 17530679870854236855", "12760667 363 18051407375753802466", "12788726 201 18194404377678005770", "12824470 246 17606957296679414722", "13134695 92 18343299258273615668", "13533116 47 18190752019268459259", "13583140 156 18270120265865943475", "13965767 371 17203337709944548009", "14178342 30 17913470613885810874", "14223421 5 17973446791194836339", "14251739 40 17704062989104401559", "14289901 80 18125730225642398155", "14790565 3 18053093214947753712", "14866123 147 17183909064651825051", "15295992 7 18410572873446381857", "15653759 3 18260268568450056345", "16752209 62 15936670641535063303", "17357779 13 18127966421633986676", "17357990 137 16916522452639502285", "17804303 29 17894640240372843051", "17980427 23 14117501143470471922", "1813 80 17702405969695057606", "18981168 100 15767550471198644063", "19049666 15 18261103046151651573", "20600515 1 17896598388935108892", "21041028 32 18340770347417879856", "21524375 3 17266098061581665492", "22149856 69 15050912892458133999", "23175994 123 18339365162577075478", "23184049 59 17775003453405711446", "23559900 14 17894634798670073135", "31174 14 18266190606823095417", "3286 77 18335707169475910707", "3797600 57 16910899704873266531", "6049 1 18113899398717174301", "6786 2 17180839735436177324", "6992083 37 17703779315004039774", "7097593 13 18341896358703669787", "7615 1 16916780833729893967", "81228 2 17979355261977443532" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 745, 10, -2 }, { 285, 10, -2 }, { 175, 10, -2 }, { 337, 10, -2 }, { 237, 10, -2 }, { 23, 10, -2 }, { -403, 10, -2 }, { -209, 10, -2 }, { -269, 10, -2 }, { -57, 10, -2 }, { 52, 10, -2 }, { -22, 10, -2 }, { 137, 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 { 820697, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2243, 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, 53, 41, 88, 51, 50, 55, 63, 108, 96, 28, 85, 4, 74, 19, 62, 9, 112, 98, 6, 93, 42, 59, 91, 2, 66, 107, 106, 56, 109, 49, 15, 83, 81, 90, 72, 57, 14, 95, 5, 30, 114, 37, 116, 7, 43, 47, 16, 13, 79, 97, 69, 70, 20, 89, 12, 87, 25, 104, 103, 29, 77, 23, 115, 36, 76, 60, 100, 64, 3, 39, 68, 33, 99, 38, 34, 118, 52, 10, 102, 111, 78, 117, 58, 35, 31, 73, 101, 110, 40, 45, 11, 18, 92, 75, 44, 82, 24, 32, 105, 26, 80, 113, 67, 46, 71, 48, 22, 61, 54, 8, 65, 21, 94, 17, 27, 86, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.43", "14 0.63", "15 0.09", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "3 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "5 0.28" } }, { 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 { 52, 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 { "6", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 10 12 13 hydrophobe", "6 15 16 17 18 19 20 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }