PC-Compounds ::= { { id { id cid 25245809 }, 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, 59 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24 }, aid2 { 6, 50, 7, 54, 16, 58, 25, 59, 25, 7, 8, 26, 15, 27, 12, 28, 29, 10, 11, 30, 31, 13, 32, 33, 14, 34, 35, 14, 36, 19, 37, 38, 39, 17, 40, 17, 18, 41, 44, 21, 42, 43, 47, 48, 49, 22, 23, 45, 46, 23, 51, 24, 52, 53, 55, 25, 56, 57 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 15, below 27, parity any, type tetrahedral }, tetrahedral { center 16, above 3, top 17, bottom 18, below 41, parity any, type tetrahedral }, planar { left 12, ltop 8, lbottom 36, right 14, rtop 11, rbottom 39, parity same, type planar }, planar { left 15, ltop 7, lbottom 40, right 17, rtop 44, rbottom 16, parity opposite, type planar }, planar { left 21, ltop 18, lbottom 51, right 23, rtop 20, rbottom 55, parity same, 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, 59 }, conformers { { x { { -12157, 10, -4 }, { -9196, 10, -4 }, { -52507, 10, -4 }, { 18023, 10, -4 }, { 21914, 10, -4 }, { -2261, 10, -4 }, { -7973, 10, -4 }, { 1079, 10, -3 }, { 34968, 10, -4 }, { 42731, 10, -4 }, { 38063, 10, -4 }, { 18139, 10, -4 }, { 39539, 10, -4 }, { 30287, 10, -4 }, { -21404, 10, -4 }, { -42346, 10, -4 }, { -28957, 10, -4 }, { -43242, 10, -4 }, { 4703, 10, -3 }, { -20297, 10, -4 }, { -40178, 10, -4 }, { -6332, 10, -4 }, { -29966, 10, -4 }, { 751, 10, -4 }, { 14581, 10, -4 }, { -876, 10, -4 }, { -678, 10, -4 }, { 8577, 10, -4 }, { 16881, 10, -4 }, { 37339, 10, -4 }, { 24226, 10, -4 }, { 53489, 10, -4 }, { 40443, 10, -4 }, { 48721, 10, -4 }, { 36859, 10, -4 }, { 13264, 10, -4 }, { 41971, 10, -4 }, { 28766, 10, -4 }, { 34803, 10, -4 }, { -25143, 10, -4 }, { -44733, 10, -4 }, { -53567, 10, -4 }, { -37169, 10, -4 }, { -2554, 10, -3 }, { -18988, 10, -4 }, { -24216, 10, -4 }, { 44534, 10, -4 }, { 57851, 10, -4 }, { 44383, 10, -4 }, { -9247, 10, -4 }, { -46822, 10, -4 }, { -7001, 10, -4 }, { -178, 10, -4 }, { -11095, 10, -4 }, { -28831, 10, -4 }, { 1713, 10, -4 }, { -5115, 10, -4 }, { -61083, 10, -4 }, { 27068, 10, -4 } }, y { { -26569, 10, -4 }, { -37364, 10, -4 }, { -9642, 10, -4 }, { 17202, 10, -4 }, { 33178, 10, -4 }, { -21494, 10, -4 }, { -23324, 10, -4 }, { -29317, 10, -4 }, { -3003, 10, -4 }, { -534, 10, -4 }, { -16565, 10, -4 }, { -24724, 10, -4 }, { 12965, 10, -4 }, { -19046, 10, -4 }, { -17329, 10, -4 }, { -4071, 10, -4 }, { -9636, 10, -4 }, { 11289, 10, -4 }, { 15368, 10, -4 }, { 30126, 10, -4 }, { 1737, 10, -3 }, { 33247, 10, -4 }, { 2576, 10, -3 }, { 21309, 10, -4 }, { 24803, 10, -4 }, { -10818, 10, -4 }, { -19364, 10, -4 }, { -3998, 10, -3 }, { -28523, 10, -4 }, { 4992, 10, -4 }, { -2301, 10, -4 }, { -1096, 10, -4 }, { -8559, 10, -4 }, { -16827, 10, -4 }, { -24678, 10, -4 }, { -26122, 10, -4 }, { 2102, 10, -3 }, { 13602, 10, -4 }, { -15879, 10, -4 }, { -19485, 10, -4 }, { -7273, 10, -4 }, { 14197, 10, -4 }, { 15419, 10, -4 }, { -7153, 10, -4 }, { 22567, 10, -4 }, { 39197, 10, -4 }, { 7708, 10, -4 }, { 1517, 10, -3 }, { 25136, 10, -4 }, { -24437, 10, -4 }, { 149, 10, -2 }, { 41417, 10, -4 }, { 37084, 10, -4 }, { -38518, 10, -4 }, { 29934, 10, -4 }, { 13117, 10, -4 }, { 17718, 10, -4 }, { -6357, 10, -4 }, { 19252, 10, -4 } }, z { { -1319, 10, -3 }, { 12655, 10, -4 }, { 995, 10, -4 }, { -23657, 10, -4 }, { -7916, 10, -4 }, { -4124, 10, -4 }, { 10088, 10, -4 }, { -6351, 10, -4 }, { 674, 10, -4 }, { 13657, 10, -4 }, { -5774, 10, -4 }, { -18651, 10, -4 }, { 20125, 10, -4 }, { -18375, 10, -4 }, { 13299, 10, -4 }, { 9339, 10, -4 }, { 5308, 10, -4 }, { 8923, 10, -4 }, { 3314, 10, -3 }, { 3852, 10, -4 }, { -4494, 10, -4 }, { -168, 10, -3 }, { -6769, 10, -4 }, { -8106, 10, -4 }, { -1297, 10, -3 }, { -618, 10, -3 }, { 1726, 10, -3 }, { -7712, 10, -4 }, { 2676, 10, -4 }, { -6451, 10, -4 }, { 2785, 10, -4 }, { 11591, 10, -4 }, { 20778, 10, -4 }, { -8413, 10, -4 }, { 1476, 10, -4 }, { -28261, 10, -4 }, { 13094, 10, -4 }, { 22075, 10, -4 }, { -27737, 10, -4 }, { 23299, 10, -4 }, { 19559, 10, -4 }, { 113, 10, -2 }, { 17017, 10, -4 }, { -4689, 10, -4 }, { 11649, 10, -4 }, { 8603, 10, -4 }, { 40549, 10, -4 }, { 31505, 10, -4 }, { 37306, 10, -4 }, { -22215, 10, -4 }, { -12734, 10, -4 }, { -8987, 10, -4 }, { 6561, 10, -4 }, { 22126, 10, -4 }, { -16741, 10, -4 }, { -904, 10, -4 }, { -16636, 10, -4 }, { 4194, 10, -4 }, { -26852, 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 "0181387100000011" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 200158, 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 { 60961, 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 { "11112241 14 17988059137583233977", "12100795 323 18128241475740364520", "12596602 18 16227485964564174723", "12633257 1 17896027918483759402", "13034934 17 18343010099468245168", "13122387 1 18047206158507372645", "13402501 40 18341052891914994810", "14251757 17 18057606456016139083", "14725015 67 18333733490290395225", "161222 619 17987782125367713832", "17093844 170 18265056834262382668", "23559900 14 18340212868910259828", "238918 7 18341880858461890034", "24941158 1 16629976429939321972", "3052486 1 18042699299221376910", "3524813 1 18200315403544174018", "5047190 48 18197210567412378272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 933, 10, -2 }, { 511, 10, -2 }, { 226, 10, -2 }, { 153, 10, -2 }, { 19, 10, -2 }, { -79, 10, -2 }, { 225, 10, -2 }, { -451, 10, -2 }, { 1, 10, -2 }, { 89, 10, -2 }, { -332, 10, -2 }, { 57, 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 { 921543, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2963, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 17, 48, 61, 92, 11, 88, 89, 41, 6, 14, 86, 84, 16, 75, 12, 97, 39, 56, 50, 1, 64, 3, 66, 53, 37, 22, 40, 65, 13, 45, 27, 26, 82, 81, 60, 90, 83, 70, 54, 79, 58, 98, 96, 95, 35, 4, 36, 59, 80, 18, 76, 93, 19, 78, 99, 87, 23, 73, 25, 42, 7, 51, 85, 2, 44, 24, 62, 55, 71, 77, 29, 91, 31, 72, 57, 20, 34, 9, 74, 38, 67, 69, 32, 68, 94, 63, 52, 10, 33, 47, 43, 5, 46, 49, 15, 30, 28, 8, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.68", "11 0.14", "12 -0.29", "14 -0.29", "15 -0.29", "16 0.42", "17 -0.29", "18 0.14", "2 -0.68", "20 0.14", "21 -0.29", "23 -0.29", "24 0.06", "25 0.66", "3 -0.68", "36 0.15", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "5 -0.57", "50 0.4", "51 0.15", "54 0.4", "55 0.15", "58 0.4", "59 0.5", "6 0.28", "7 0.42", "8 0.14" } }, { 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 { 15, 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 { "12", "1 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 20 22 23 24 hydrophobe", "5 9 10 11 13 14 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }