PC-Compounds ::= { { id { id cid 10320370 }, 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, 57, 58 }, element { o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 11, 19, 15, 18, 15, 20, 12, 44, 13, 45, 19, 22, 14, 46, 16, 47, 17, 48, 21, 51, 12, 20, 31, 13, 32, 16, 33, 15, 17, 34, 35, 19, 36, 18, 37, 21, 38, 39, 40, 41, 42, 43, 23, 49, 50, 24, 52, 25, 53, 26, 27, 28, 54, 29, 55, 30, 56, 30, 57, 58 }, order { 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, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 20, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 13, bottom 11, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 12, bottom 16, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 15, bottom 17, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 3, bottom 14, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 8, top 19, bottom 13, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 18, bottom 14, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 21, bottom 17, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 6, bottom 16, below 39, parity clockwise, type tetrahedral }, planar { left 23, ltop 22, lbottom 52, right 24, rtop 53, rbottom 25, parity opposite, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -18035, 10, -4 }, { 21631, 10, -4 }, { -1588, 10, -4 }, { -31998, 10, -4 }, { -51596, 10, -4 }, { -27707, 10, -4 }, { 22559, 10, -4 }, { -53206, 10, -4 }, { 8656, 10, -4 }, { 48117, 10, -4 }, { -1959, 10, -3 }, { -2994, 10, -3 }, { -43228, 10, -4 }, { 13099, 10, -4 }, { 11166, 10, -4 }, { -41155, 10, -4 }, { 19096, 10, -4 }, { 26907, 10, -4 }, { -29999, 10, -4 }, { -5913, 10, -4 }, { 41794, 10, -4 }, { -2107, 10, -3 }, { -6476, 10, -4 }, { 182, 10, -4 }, { 14493, 10, -4 }, { 23086, 10, -4 }, { 19458, 10, -4 }, { 3664, 10, -3 }, { 33014, 10, -4 }, { 41604, 10, -4 }, { -22694, 10, -4 }, { -26407, 10, -4 }, { -48495, 10, -4 }, { 3788, 10, -4 }, { 12174, 10, -4 }, { -3898, 10, -3 }, { 25337, 10, -4 }, { 25447, 10, -4 }, { -33177, 10, -4 }, { -647, 10, -3 }, { 1275, 10, -4 }, { 463, 10, -2 }, { 4365, 10, -3 }, { -35115, 10, -4 }, { -47281, 10, -4 }, { 18673, 10, -4 }, { -55323, 10, -4 }, { 12854, 10, -4 }, { -25591, 10, -4 }, { -22344, 10, -4 }, { 57595, 10, -4 }, { -1545, 10, -4 }, { -5216, 10, -4 }, { 1971, 10, -3 }, { 12902, 10, -4 }, { 43341, 10, -4 }, { 36881, 10, -4 }, { 52159, 10, -4 } }, y { { -5202, 10, -4 }, { 13265, 10, -4 }, { 16736, 10, -4 }, { 214, 10, -2 }, { 18468, 10, -4 }, { -20253, 10, -4 }, { 43452, 10, -4 }, { -9617, 10, -4 }, { 23587, 10, -4 }, { 7326, 10, -4 }, { 2932, 10, -4 }, { 13895, 10, -4 }, { 7839, 10, -4 }, { 34478, 10, -4 }, { 22542, 10, -4 }, { -2246, 10, -4 }, { 28195, 10, -4 }, { 16231, 10, -4 }, { -12143, 10, -4 }, { 8774, 10, -4 }, { 19014, 10, -4 }, { -32319, 10, -4 }, { -29489, 10, -4 }, { -3134, 10, -3 }, { -28558, 10, -4 }, { -27669, 10, -4 }, { -26812, 10, -4 }, { -2503, 10, -3 }, { -24174, 10, -4 }, { -23284, 10, -4 }, { -3383, 10, -4 }, { 20889, 10, -4 }, { 3236, 10, -4 }, { 39877, 10, -4 }, { 25458, 10, -4 }, { 2933, 10, -4 }, { 35101, 10, -4 }, { 7247, 10, -4 }, { -18491, 10, -4 }, { 1479, 10, -3 }, { 641, 10, -4 }, { 21645, 10, -4 }, { 27047, 10, -4 }, { 15288, 10, -4 }, { 22632, 10, -4 }, { 46998, 10, -4 }, { -14289, 10, -4 }, { 19266, 10, -4 }, { -37095, 10, -4 }, { -39246, 10, -4 }, { 9326, 10, -4 }, { -2556, 10, -3 }, { -35016, 10, -4 }, { -29146, 10, -4 }, { -27444, 10, -4 }, { -24366, 10, -4 }, { -22802, 10, -4 }, { -21237, 10, -4 } }, z { { -151, 10, -4 }, { -3574, 10, -4 }, { -43, 10, -2 }, { -21095, 10, -4 }, { -5, 10, -3 }, { 14829, 10, -4 }, { -3215, 10, -4 }, { 8708, 10, -4 }, { 23432, 10, -4 }, { 3024, 10, -4 }, { -11792, 10, -4 }, { -9155, 10, -4 }, { -4636, 10, -4 }, { 2458, 10, -4 }, { -6761, 10, -4 }, { 6665, 10, -4 }, { 14874, 10, -4 }, { 949, 10, -3 }, { 331, 10, -3 }, { -15181, 10, -4 }, { 7946, 10, -4 }, { 11405, 10, -4 }, { 9818, 10, -4 }, { -1687, 10, -4 }, { -3762, 10, -4 }, { 719, 10, -3 }, { -16681, 10, -4 }, { 5226, 10, -4 }, { -18645, 10, -4 }, { -769, 10, -3 }, { -20223, 10, -4 }, { -1484, 10, -4 }, { -13079, 10, -4 }, { 4466, 10, -4 }, { -17284, 10, -4 }, { 16082, 10, -4 }, { 2064, 10, -3 }, { 15598, 10, -4 }, { -5082, 10, -4 }, { -24324, 10, -4 }, { -16708, 10, -4 }, { 17566, 10, -4 }, { 752, 10, -4 }, { -27986, 10, -4 }, { 7605, 10, -4 }, { -11392, 10, -4 }, { 447, 10, -4 }, { 31066, 10, -4 }, { 2634, 10, -4 }, { 19793, 10, -4 }, { 2176, 10, -4 }, { 18659, 10, -4 }, { -10384, 10, -4 }, { 17405, 10, -4 }, { -25333, 10, -4 }, { 13747, 10, -4 }, { -28701, 10, -4 }, { -9221, 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 "009D79F200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 829868, 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 { 96542, 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 { "10006869 2 16611669286533251769", "10675989 125 17542203680769787212", "1100329 8 16247150369228375791", "11112241 14 17559373937826807296", "12100795 323 18049158075008936860", "12156800 1 13267501913066687834", "12422481 6 18267561646853316970", "12522641 24 18272097076736259121", "12788726 201 17834118546065828102", "13140716 1 17976261557841112061", "13402501 40 18408323267907252158", "14251757 17 18261391083637885248", "14725015 67 18049427150874194970", "14932702 115 17757035320510783150", "150020 26 18268430303471707952", "151778 21 18267588103097719304", "20715895 44 16522430805234835223", "20764821 26 18335696088249491978", "21860390 5 18272933795519628878", "23559900 14 18335699425818843717", "238918 7 18268140032381096618", "3027735 51 17838316838059228327", "3298306 158 18340207500474783708", "35225 105 17051341463313314002", "392239 28 18264770952617987138", "469060 322 17757849822630434232", "5081480 168 17629518291544054430", "508706 21 18260827133005017855", "5265222 85 17904494252955646172", "532947 4 18410566263317237309", "6443956 14 18339928117121045140", "6823239 73 18335421231817293706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55869, 10, -2 }, { 888, 10, -2 }, { 558, 10, -2 }, { 166, 10, -2 }, { 547, 10, -2 }, { 103, 10, -2 }, { 14, 10, -2 }, { -22, 10, -2 }, { -2, 10, -1 }, { -436, 10, -2 }, { -8, 10, -1 }, { -5, 10, -2 }, { 6, 10, -2 }, { 287, 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 { 1166108, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3138, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 21, 22, 3, 18, 5, 72, 67, 25, 73, 75, 27, 71, 10, 74, 41, 20, 32, 39, 23, 13, 57, 50, 55, 43, 9, 40, 52, 59, 24, 60, 12, 53, 66, 45, 6, 15, 31, 47, 38, 28, 19, 37, 65, 54, 33, 63, 70, 64, 69, 34, 56, 42, 16, 46, 30, 51, 7, 61, 2, 58, 1, 29, 36, 11, 17, 48, 8, 14, 49, 68, 26, 44, 62, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.56", "10 -0.68", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.28", "18 0.28", "19 0.56", "2 -0.56", "20 0.28", "21 0.28", "22 0.42", "23 -0.29", "24 -0.18", "25 0.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "30 -0.15", "4 -0.68", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.56", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 102, 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 { "19", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 2 14 15 17 18 rings", "6 1 11 12 13 16 19 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }