PC-Compounds ::= { { id { id cid 38235 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14 }, aid2 { 11, 12, 4, 13, 13, 7, 13, 14, 29, 7, 8, 9, 10, 11, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 30, 31, 32 }, order { single, single, single, single, double, 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 } }, stereo { planar { left 4, ltop -1, lbottom 2, right 7, rtop 6, rbottom 11, parity any, type planar } }, 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 }, conformers { { x { { -12684, 10, -4 }, { 12561, 10, -4 }, { 26024, 10, -4 }, { 2316, 10, -4 }, { 34778, 10, -4 }, { -21877, 10, -4 }, { -946, 10, -3 }, { -30081, 10, -4 }, { -30515, 10, -4 }, { -17648, 10, -4 }, { -1161, 10, -3 }, { -15144, 10, -4 }, { 2458, 10, -3 }, { 48759, 10, -4 }, { -38218, 10, -4 }, { -23765, 10, -4 }, { -3465, 10, -3 }, { -24647, 10, -4 }, { -35249, 10, -4 }, { -38653, 10, -4 }, { -26373, 10, -4 }, { -1192, 10, -3 }, { -11399, 10, -4 }, { -20872, 10, -4 }, { -3454, 10, -4 }, { -6617, 10, -4 }, { -24314, 10, -4 }, { -16041, 10, -4 }, { 32327, 10, -4 }, { 53787, 10, -4 }, { 52961, 10, -4 }, { 50109, 10, -4 } }, y { { 22973, 10, -4 }, { 2045, 10, -4 }, { -15612, 10, -4 }, { -7237, 10, -4 }, { 5096, 10, -4 }, { -11199, 10, -4 }, { -2158, 10, -4 }, { -12741, 10, -4 }, { -4884, 10, -4 }, { -25291, 10, -4 }, { 12271, 10, -4 }, { 3876, 10, -3 }, { -3958, 10, -4 }, { 1933, 10, -4 }, { -19966, 10, -4 }, { -16208, 10, -4 }, { -3303, 10, -4 }, { -2804, 10, -4 }, { 4416, 10, -4 }, { -11639, 10, -4 }, { -31685, 10, -4 }, { -24891, 10, -4 }, { -30244, 10, -4 }, { 1311, 10, -3 }, { 15557, 10, -4 }, { 40986, 10, -4 }, { 38507, 10, -4 }, { 46728, 10, -4 }, { 14485, 10, -4 }, { 3169, 10, -4 }, { 8991, 10, -4 }, { -8292, 10, -4 } }, z { { -7793, 10, -4 }, { 2308, 10, -4 }, { -3805, 10, -4 }, { 154, 10, -4 }, { 1846, 10, -4 }, { 9, 10, -3 }, { 241, 10, -3 }, { 12973, 10, -4 }, { -10929, 10, -4 }, { -4528, 10, -4 }, { 6786, 10, -4 }, { 668, 10, -4 }, { -242, 10, -4 }, { 63, 10, -4 }, { 1167, 10, -3 }, { 21231, 10, -4 }, { 16109, 10, -4 }, { -19945, 10, -4 }, { -7628, 10, -4 }, { -13826, 10, -4 }, { -6305, 10, -4 }, { -13866, 10, -4 }, { 2996, 10, -4 }, { 12499, 10, -4 }, { 13287, 10, -4 }, { 7135, 10, -4 }, { 6612, 10, -4 }, { -6764, 10, -4 }, { 4838, 10, -4 }, { 9685, 10, -4 }, { -7142, 10, -4 }, { -3538, 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 "0000955B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 286439, 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 { 25387, 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 { "1 1 17255965563710085757", "10989021 7 18264213688905859952", "11132069 177 18200588228467092242", "12532896 13 18048036264169637181", "12932764 1 17703783717767653850", "17134986 127 17617091404472581845", "1741750 31 18195242205179973728", "20510252 161 18341612555907464953", "20645477 56 18267307534517298624", "20711985 344 18337094688562170089", "20871998 184 18340495477973912581", "20871999 31 18263347239868763743", "21041028 32 18191037879274598273", "21061003 4 18190467249676785795", "21339142 126 18412262847917878418", "21339142 51 18261949760336295223", "21524375 3 17614844015864511997", "2306618 200 18272933799724568184", "23402539 116 18340760533022002255", "23557571 272 18410579478810437420", "23558518 356 18188781517641174618", "23598294 1 18335976476398822232", "2748010 2 18126011463952750198", "58051976 100 18118406137955478398", "7364860 26 17690278635465751853", "81228 2 18334574607821876833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27026, 10, -2 }, { 649, 10, -2 }, { 325, 10, -2 }, { 94, 10, -2 }, { 1017, 10, -2 }, { 357, 10, -2 }, { 4, 10, -2 }, { -162, 10, -2 }, { 2, 10, -2 }, { -309, 10, -2 }, { -24, 10, -2 }, { -77, 10, -2 }, { -9, 10, -2 }, { 27, 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 { 497811, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1747, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 74, 41, 78, 66, 38, 67, 50, 63, 55, 46, 68, 45, 58, 36, 56, 69, 62, 57, 52, 72, 65, 61, 53, 40, 31, 27, 59, 17, 5, 76, 64, 43, 73, 39, 34, 49, 70, 20, 54, 75, 15, 18, 9, 71, 26, 44, 47, 8, 60, 77, 37, 6, 23, 14, 25, 33, 51, 22, 21, 7, 19, 29, 35, 48, 24, 30, 12, 42, 32, 16, 11, 28, 13, 10, 3, 2, 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 { "12", "1 -0.46", "11 0.29", "12 0.23", "13 0.78", "14 0.3", "2 -0.09", "29 0.37", "3 -0.57", "4 -0.51", "5 -0.73", "6 0.06", "7 0.33" } }, { 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 { 6, 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 { "5", "1 12 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "4 6 8 9 10 hydrophobe" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }