PC-Compounds ::= { { id { id cid 9275 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { p, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 2, 3, 4, 5, 12, 13, 56, 8, 10, 12, 22, 9, 11, 13, 23, 14, 24, 25, 15, 26, 27, 18, 28, 29, 19, 30, 31, 32, 33, 34, 35, 16, 36, 37, 17, 38, 39, 20, 40, 41, 21, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 8, top 10, bottom 12, below 22, parity any, type tetrahedral }, tetrahedral { center 7, above 9, top 11, bottom 13, below 23, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 31826, 10, -4 }, { 21965, 10, -4 }, { 22586, 10, -4 }, { 34256, 10, -4 }, { 4446, 10, -3 }, { -2138, 10, -4 }, { 12089, 10, -4 }, { -15353, 10, -4 }, { -2466, 10, -4 }, { -1615, 10, -4 }, { 13853, 10, -4 }, { 9683, 10, -4 }, { 21204, 10, -4 }, { -27713, 10, -4 }, { -12177, 10, -4 }, { -40783, 10, -4 }, { -26615, 10, -4 }, { -3188, 10, -4 }, { 9596, 10, -4 }, { -53118, 10, -4 }, { -36353, 10, -4 }, { -1188, 10, -4 }, { 15142, 10, -4 }, { -16587, 10, -4 }, { -14811, 10, -4 }, { -2791, 10, -4 }, { -5994, 10, -4 }, { 7947, 10, -4 }, { -93, 10, -2 }, { 8416, 10, -4 }, { 24433, 10, -4 }, { 9973, 10, -4 }, { 8694, 10, -4 }, { 31175, 10, -4 }, { 17251, 10, -4 }, { -28515, 10, -4 }, { -26592, 10, -4 }, { -121, 10, -2 }, { -883, 10, -3 }, { -40327, 10, -4 }, { -41854, 10, -4 }, { -27009, 10, -4 }, { -29933, 10, -4 }, { 4739, 10, -4 }, { -12856, 10, -4 }, { -2639, 10, -4 }, { 15086, 10, -4 }, { -1113, 10, -4 }, { 11625, 10, -4 }, { -54109, 10, -4 }, { -52561, 10, -4 }, { -6214, 10, -3 }, { -36517, 10, -4 }, { -33556, 10, -4 }, { -46482, 10, -4 }, { 41106, 10, -4 } }, y { { 808, 10, -3 }, { 19494, 10, -4 }, { -5156, 10, -4 }, { 12398, 10, -4 }, { 6116, 10, -4 }, { 19835, 10, -4 }, { -25507, 10, -4 }, { 20749, 10, -4 }, { -20575, 10, -4 }, { 28915, 10, -4 }, { -37205, 10, -4 }, { 22292, 10, -4 }, { -1358, 10, -3 }, { 16996, 10, -4 }, { -31425, 10, -4 }, { 181, 10, -2 }, { -26474, 10, -4 }, { 43806, 10, -4 }, { -34231, 10, -4 }, { 14635, 10, -4 }, { -37264, 10, -4 }, { 9556, 10, -4 }, { -29265, 10, -4 }, { 30835, 10, -4 }, { 13967, 10, -4 }, { -12318, 10, -4 }, { -16443, 10, -4 }, { 27361, 10, -4 }, { 25806, 10, -4 }, { -46015, 10, -4 }, { -40121, 10, -4 }, { 32651, 10, -4 }, { 15954, 10, -4 }, { -17188, 10, -4 }, { -7739, 10, -4 }, { 23547, 10, -4 }, { 6753, 10, -4 }, { -39848, 10, -4 }, { -35287, 10, -4 }, { 11446, 10, -4 }, { 28311, 10, -4 }, { -18149, 10, -4 }, { -2252, 10, -3 }, { 47586, 10, -4 }, { 46059, 10, -4 }, { 49383, 10, -4 }, { -25716, 10, -4 }, { -32104, 10, -4 }, { -42904, 10, -4 }, { 21346, 10, -4 }, { 4354, 10, -4 }, { 15569, 10, -4 }, { -45575, 10, -4 }, { -41206, 10, -4 }, { -33183, 10, -4 }, { 7696, 10, -4 } }, z { { 6154, 10, -4 }, { 324, 10, -4 }, { 7475, 10, -4 }, { 21563, 10, -4 }, { -1726, 10, -4 }, { -2614, 10, -4 }, { -518, 10, -4 }, { 5306, 10, -4 }, { 91, 10, -3 }, { -15107, 10, -4 }, { -10459, 10, -4 }, { 6904, 10, -4 }, { -3839, 10, -4 }, { -2933, 10, -4 }, { 5677, 10, -4 }, { 4967, 10, -4 }, { 6896, 10, -4 }, { -12354, 10, -4 }, { -24771, 10, -4 }, { -323, 10, -3 }, { 11377, 10, -4 }, { -6354, 10, -4 }, { 9351, 10, -4 }, { 9427, 10, -4 }, { 13922, 10, -4 }, { 8132, 10, -4 }, { -8616, 10, -4 }, { -2026, 10, -3 }, { -22273, 10, -4 }, { -6875, 10, -4 }, { -10559, 10, -4 }, { 10411, 10, -4 }, { 15789, 10, -4 }, { -6587, 10, -4 }, { -12219, 10, -4 }, { -11673, 10, -4 }, { -6694, 10, -4 }, { -1323, 10, -4 }, { 15381, 10, -4 }, { 13671, 10, -4 }, { 8816, 10, -4 }, { 14023, 10, -4 }, { -2779, 10, -4 }, { -5841, 10, -4 }, { -7767, 10, -4 }, { -21763, 10, -4 }, { -28895, 10, -4 }, { -25406, 10, -4 }, { -3114, 10, -3 }, { -11819, 10, -4 }, { -6946, 10, -4 }, { 2893, 10, -4 }, { 4255, 10, -4 }, { 21197, 10, -4 }, { 12094, 10, -4 }, { 26776, 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 "0000243B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -7657, 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 { 40615, 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 { "114674 6 18050844412582273611", "12596599 1 16837414489618175147", "12788726 201 16605208096368092372", "13140716 1 18337379547999847568", "13402501 40 18266180534797927051", "13533116 47 17841986694651796769", "17093844 170 18410290272718578985", "19734167 9 18271514385953076985", "20621476 7 17977676629802361035", "21141583 151 17621327831585948295", "21197605 99 18341049718404109687", "21285901 2 18043523928769217301", "22113638 7 17188414305536749571", "23419403 2 17271485436755680462", "238918 7 18272366490559072386", "3052486 1 18261682574673424404", "5282274 181 18337684082792698201" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41254, 10, -2 }, { 704, 10, -2 }, { 669, 10, -2 }, { 154, 10, -2 }, { 651, 10, -2 }, { 403, 10, -2 }, { -47, 10, -2 }, { -47, 10, -2 }, { -32, 10, -2 }, { 15, 10, -2 }, { 15, 10, -2 }, { -97, 10, -2 }, { 16, 10, -2 }, { 316, 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 { 744969, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2656, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 37, 33, 32, 50, 34, 56, 10, 46, 15, 52, 60, 48, 29, 49, 54, 59, 28, 12, 25, 31, 41, 24, 22, 62, 45, 16, 35, 57, 7, 18, 38, 20, 39, 36, 30, 53, 44, 23, 58, 9, 47, 51, 61, 40, 11, 5, 2, 19, 17, 14, 21, 26, 42, 6, 55, 3, 43, 13, 8, 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 { "8", "1 1.51", "12 0.28", "13 0.28", "2 -0.55", "3 -0.55", "4 -0.77", "5 -0.7", "56 0.5" } }, { 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 { 14, 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 { "8", "1 18 hydrophobe", "1 19 hydrophobe", "1 20 hydrophobe", "1 21 hydrophobe", "1 4 acceptor", "1 5 acceptor", "5 6 8 10 14 16 hydrophobe", "5 7 9 11 15 17 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }