PC-Compounds ::= { { id { id cid 11068109 }, 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, c, 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, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 5, 6, 7, 33, 24, 25, 24, 6, 7, 26, 8, 27, 10, 28, 9, 29, 30, 11, 31, 12, 32, 13, 34, 15, 35, 14, 36, 37, 16, 38, 39, 18, 40, 41, 17, 42, 43, 19, 44, 45, 20, 46, 47, 48, 49, 21, 50, 22, 51, 52, 23, 53, 54, 24, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 5, bottom 10, below 28, parity clockwise, type tetrahedral }, planar { left 9, ltop 8, lbottom 31, right 11, rtop 13, rbottom 34, parity same, type planar }, planar { left 10, ltop 7, lbottom 32, right 12, rtop 15, rbottom 35, parity same, type planar }, planar { left 18, ltop 15, lbottom 46, right 20, rtop 21, rbottom 50, 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 { { 17023, 10, -4 }, { 39572, 10, -4 }, { -4615, 10, -3 }, { -32622, 10, -4 }, { 20977, 10, -4 }, { 6633, 10, -4 }, { 26011, 10, -4 }, { 33, 10, -3 }, { -10658, 10, -4 }, { 25672, 10, -4 }, { -858, 10, -3 }, { 19064, 10, -4 }, { 4991, 10, -4 }, { 8168, 10, -4 }, { 11188, 10, -4 }, { 22102, 10, -4 }, { 24722, 10, -4 }, { 4158, 10, -4 }, { 38375, 10, -4 }, { -9188, 10, -4 }, { -18751, 10, -4 }, { -22297, 10, -4 }, { -32619, 10, -4 }, { -36795, 10, -4 }, { -51325, 10, -4 }, { 26695, 10, -4 }, { -374, 10, -4 }, { 20417, 10, -4 }, { -4278, 10, -4 }, { 7772, 10, -4 }, { -20847, 10, -4 }, { 31267, 10, -4 }, { 39738, 10, -4 }, { -1714, 10, -3 }, { 19627, 10, -4 }, { 13064, 10, -4 }, { 5182, 10, -4 }, { 7314, 10, -4 }, { 631, 10, -4 }, { 18061, 10, -4 }, { 4351, 10, -4 }, { 29717, 10, -4 }, { 22942, 10, -4 }, { 17005, 10, -4 }, { 24141, 10, -4 }, { 10301, 10, -4 }, { 40046, 10, -4 }, { 46355, 10, -4 }, { 39149, 10, -4 }, { -13437, 10, -4 }, { -15137, 10, -4 }, { -27882, 10, -4 }, { -13264, 10, -4 }, { -26192, 10, -4 }, { -41604, 10, -4 }, { -28452, 10, -4 }, { -4331, 10, -3 }, { -5618, 10, -3 }, { -58772, 10, -4 } }, y { { -258, 10, -4 }, { 12745, 10, -4 }, { -7211, 10, -4 }, { -7817, 10, -4 }, { -1982, 10, -4 }, { -3222, 10, -4 }, { 10505, 10, -4 }, { -16506, 10, -4 }, { -19687, 10, -4 }, { 9977, 10, -4 }, { -25102, 10, -4 }, { 18823, 10, -4 }, { -28706, 10, -4 }, { -21911, 10, -4 }, { 30345, 10, -4 }, { -25386, 10, -4 }, { -18624, 10, -4 }, { 37932, 10, -4 }, { -22368, 10, -4 }, { 38822, 10, -4 }, { 3234, 10, -3 }, { 18128, 10, -4 }, { 11531, 10, -4 }, { -2231, 10, -4 }, { -20136, 10, -4 }, { -10835, 10, -4 }, { 473, 10, -3 }, { 19086, 10, -4 }, { -16736, 10, -4 }, { -24553, 10, -4 }, { -1742, 10, -3 }, { 2044, 10, -4 }, { 13531, 10, -4 }, { -27197, 10, -4 }, { 17578, 10, -4 }, { -2651, 10, -3 }, { -39581, 10, -4 }, { -1104, 10, -3 }, { -24852, 10, -4 }, { 37366, 10, -4 }, { 26668, 10, -4 }, { -22307, 10, -4 }, { -36263, 10, -4 }, { -21557, 10, -4 }, { -7737, 10, -4 }, { 42973, 10, -4 }, { -17419, 10, -4 }, { -19297, 10, -4 }, { -33176, 10, -4 }, { 44418, 10, -4 }, { 32432, 10, -4 }, { 38434, 10, -4 }, { 11898, 10, -4 }, { 18377, 10, -4 }, { 17789, 10, -4 }, { 10568, 10, -4 }, { -2758, 10, -3 }, { -19878, 10, -4 }, { -22849, 10, -4 } }, z { { -3516, 10, -3 }, { -18727, 10, -4 }, { -3971, 10, -4 }, { 14703, 10, -4 }, { -21491, 10, -4 }, { -25739, 10, -4 }, { -14832, 10, -4 }, { -27502, 10, -4 }, { -17655, 10, -4 }, { 183, 10, -4 }, { -5563, 10, -4 }, { 7807, 10, -4 }, { -25, 10, -3 }, { 13107, 10, -4 }, { 2285, 10, -4 }, { 18438, 10, -4 }, { 31898, 10, -4 }, { 13159, 10, -4 }, { 37445, 10, -4 }, { 14196, 10, -4 }, { 4608, 10, -4 }, { 9107, 10, -4 }, { -44, 10, -4 }, { 465, 10, -3 }, { -651, 10, -4 }, { -19053, 10, -4 }, { -23558, 10, -4 }, { -18679, 10, -4 }, { -37471, 10, -4 }, { -27814, 10, -4 }, { -20686, 10, -4 }, { 5066, 10, -4 }, { -28421, 10, -4 }, { 785, 10, -4 }, { 18599, 10, -4 }, { -7261, 10, -4 }, { 1217, 10, -4 }, { 11956, 10, -4 }, { 20528, 10, -4 }, { -2601, 10, -4 }, { -5387, 10, -4 }, { 11179, 10, -4 }, { 19566, 10, -4 }, { 3911, 10, -3 }, { 30776, 10, -4 }, { 20583, 10, -4 }, { 47062, 10, -4 }, { 3061, 10, -3 }, { 39004, 10, -4 }, { 22485, 10, -4 }, { -5718, 10, -4 }, { 4444, 10, -4 }, { 9394, 10, -4 }, { 1937, 10, -3 }, { -502, 10, -4 }, { -10134, 10, -4 }, { -806, 10, -4 }, { 9151, 10, -4 }, { -8181, 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 "00A8E2CD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 176815, 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 { 35523, 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 { "11221954 11 17407124721336518373", "12156800 1 17983297032759254386", "133893 2 17096953285636018474", "13402501 40 17987535847304777637", "19930381 70 17916607439102878389", "23419403 2 17534866815438454499", "35225 105 17971203757193241295", "539174 4 17968642908850416230", "56638632 33 17822833373730756739", "57091435 65 18410282627571161059", "58250162 1 17333953961864239980" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 681, 10, -2 }, { 506, 10, -2 }, { 362, 10, -2 }, { 568, 10, -2 }, { 385, 10, -2 }, { 69, 10, -2 }, { -331, 10, -2 }, { -349, 10, -2 }, { 66, 10, -2 }, { -237, 10, -2 }, { -5, 10, 0 }, { -211, 10, -2 }, { -304, 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 { 940954, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3, 10, 2 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 74, 80, 57, 60, 68, 42, 56, 3, 55, 23, 36, 7, 76, 86, 32, 87, 38, 19, 39, 26, 49, 35, 89, 40, 9, 77, 53, 17, 50, 1, 88, 85, 79, 4, 10, 37, 61, 25, 14, 83, 33, 63, 64, 31, 59, 82, 65, 43, 51, 27, 71, 29, 62, 30, 90, 15, 28, 73, 69, 12, 92, 52, 75, 66, 93, 6, 34, 84, 45, 41, 11, 78, 48, 46, 72, 13, 67, 21, 22, 18, 44, 91, 81, 58, 47, 70, 20, 5, 54, 16, 24, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.29", "11 -0.29", "12 -0.29", "13 0.14", "15 0.28", "18 -0.29", "2 -0.68", "20 -0.29", "21 0.14", "23 0.06", "24 0.66", "25 0.28", "26 0.1", "27 0.1", "3 -0.43", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "4 -0.57", "46 0.15", "5 -0.05", "50 0.15", "6 -0.05", "7 0.51", "8 0.23", "9 -0.29" } }, { 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 { 156, 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 { "7", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "4 20 21 22 23 hydrophobe", "5 11 13 14 16 17 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }