PC-Compounds ::= { { id { id cid 57355067 }, 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 { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 10, 44, 24, 56, 24, 6, 7, 25, 8, 26, 11, 27, 28, 9, 29, 10, 30, 12, 31, 15, 32, 13, 33, 34, 14, 35, 36, 16, 37, 38, 17, 39, 18, 40, 41, 19, 42, 43, 45, 46, 47, 21, 48, 21, 22, 49, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 12, bottom 9, below 31, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 29, right 9, rtop 10, rbottom 30, parity any, type planar }, planar { left 11, ltop 7, lbottom 32, right 15, rtop 17, rbottom 39, parity any, type planar }, planar { left 19, ltop 17, lbottom 48, right 21, rtop 20, rbottom 51, 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, 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 { { -7624, 10, -4 }, { 36667, 10, -4 }, { 5446, 10, -4 }, { -1042, 10, -4 }, { -16595, 10, -4 }, { -5951, 10, -4 }, { -30795, 10, -4 }, { 5057, 10, -4 }, { 18103, 10, -4 }, { 29165, 10, -4 }, { -39359, 10, -4 }, { 38519, 10, -4 }, { 49685, 10, -4 }, { 58957, 10, -4 }, { -45958, 10, -4 }, { 70556, 10, -4 }, { -54605, 10, -4 }, { 79377, 10, -4 }, { -50237, 10, -4 }, { -42644, 10, -4 }, { -4697, 10, -3 }, { -28204, 10, -4 }, { -17752, 10, -4 }, { -3796, 10, -4 }, { -15526, 10, -4 }, { -909, 10, -3 }, { -35252, 10, -4 }, { -31097, 10, -4 }, { 2288, 10, -4 }, { 20981, 10, -4 }, { 25134, 10, -4 }, { -40149, 10, -4 }, { 32759, 10, -4 }, { 43147, 10, -4 }, { 45232, 10, -4 }, { 55695, 10, -4 }, { 62997, 10, -4 }, { 5307, 10, -3 }, { -45272, 10, -4 }, { 66645, 10, -4 }, { 7661, 10, -3 }, { -54786, 10, -4 }, { -64903, 10, -4 }, { 40717, 10, -4 }, { 83683, 10, -4 }, { 73667, 10, -4 }, { 87607, 10, -4 }, { -4993, 10, -3 }, { -49374, 10, -4 }, { -43675, 10, -4 }, { -47369, 10, -4 }, { -2586, 10, -3 }, { -27524, 10, -4 }, { -17848, 10, -4 }, { -19912, 10, -4 }, { 14484, 10, -4 } }, y { { 41202, 10, -4 }, { 25158, 10, -4 }, { -22216, 10, -4 }, { -41401, 10, -4 }, { 33469, 10, -4 }, { 26968, 10, -4 }, { 33793, 10, -4 }, { 20315, 10, -4 }, { 22684, 10, -4 }, { 1556, 10, -3 }, { 22642, 10, -4 }, { 8479, 10, -4 }, { 79, 10, -3 }, { -6776, 10, -4 }, { 13954, 10, -4 }, { -13802, 10, -4 }, { 2889, 10, -4 }, { -2126, 10, -3 }, { -10499, 10, -4 }, { -34251, 10, -4 }, { -20847, 10, -4 }, { -37782, 10, -4 }, { -27734, 10, -4 }, { -31335, 10, -4 }, { 34216, 10, -4 }, { 21934, 10, -4 }, { 43262, 10, -4 }, { 33967, 10, -4 }, { 12716, 10, -4 }, { 30252, 10, -4 }, { 8314, 10, -4 }, { 21784, 10, -4 }, { 1513, 10, -4 }, { 15816, 10, -4 }, { -6351, 10, -4 }, { 7776, 10, -4 }, { 266, 10, -4 }, { -14166, 10, -4 }, { 14948, 10, -4 }, { -20876, 10, -4 }, { -6442, 10, -4 }, { 2969, 10, -4 }, { 4676, 10, -4 }, { 31373, 10, -4 }, { -14399, 10, -4 }, { -28914, 10, -4 }, { -26212, 10, -4 }, { -11758, 10, -4 }, { -41893, 10, -4 }, { -34681, 10, -4 }, { -19689, 10, -4 }, { -47702, 10, -4 }, { -38754, 10, -4 }, { -27265, 10, -4 }, { -17769, 10, -4 }, { -24657, 10, -4 } }, z { { 5326, 10, -4 }, { -13773, 10, -4 }, { 2278, 10, -4 }, { -8034, 10, -4 }, { -2748, 10, -4 }, { 5605, 10, -4 }, { 2043, 10, -4 }, { -1177, 10, -4 }, { 904, 10, -4 }, { -6356, 10, -4 }, { -3239, 10, -4 }, { 3532, 10, -4 }, { -3643, 10, -4 }, { 5918, 10, -4 }, { 4565, 10, -4 }, { -1151, 10, -4 }, { -734, 10, -4 }, { 8747, 10, -4 }, { 4454, 10, -4 }, { 1761, 10, -4 }, { -3435, 10, -4 }, { -201, 10, -3 }, { 2803, 10, -4 }, { -1637, 10, -4 }, { -13485, 10, -4 }, { 1469, 10, -3 }, { -1248, 10, -4 }, { 13015, 10, -4 }, { -845, 10, -3 }, { 817, 10, -3 }, { -13519, 10, -4 }, { -14049, 10, -4 }, { 9752, 10, -4 }, { 10261, 10, -4 }, { -1068, 10, -3 }, { -959, 10, -3 }, { 133, 10, -2 }, { 11494, 10, -4 }, { 15376, 10, -4 }, { -8553, 10, -4 }, { -6565, 10, -4 }, { -117, 10, -2 }, { 2583, 10, -4 }, { -7482, 10, -4 }, { 1611, 10, -3 }, { 141, 10, -2 }, { 3499, 10, -4 }, { 15255, 10, -4 }, { -2303, 10, -4 }, { 12674, 10, -4 }, { -14237, 10, -4 }, { 2059, 10, -4 }, { -12928, 10, -4 }, { 13747, 10, -4 }, { -1196, 10, -4 }, { -653, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036B2B3B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 119173, 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 { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11135609 99 18411417298708745428", "11374522 175 16396046921342796471", "12645989 146 18198623435416886455", "14251757 5 18048891971973652749", "14289585 56 17022893532564050860", "14647877 51 18054514603628605086", "14866123 147 18410853239841469110", "15274700 232 18050295761298953414", "15326923 133 17842280255312868870", "16719943 64 18410293571221865506", "17627616 140 18189324681065612755", "238918 7 18131074826652069062", "338550 245 18335144193562775380", "373842 8 18192989314661301970", "6437827 68 18410576205707578486" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1657, 10, -2 }, { 663, 10, -2 }, { 82, 10, -2 }, { 2891, 10, -2 }, { 144, 10, -2 }, { 5, 10, -2 }, { 949, 10, -2 }, { -214, 10, -2 }, { -6, 10, 0 }, { 31, 10, -2 }, { 47, 10, -2 }, { -1, 10, -1 }, { -124, 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 { 899879, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2873, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 26, 9, 107, 117, 6, 84, 28, 77, 39, 59, 99, 46, 74, 47, 114, 67, 41, 89, 10, 3, 100, 50, 55, 83, 8, 101, 7, 40, 119, 104, 35, 45, 20, 75, 57, 69, 71, 80, 36, 5, 19, 105, 11, 87, 61, 49, 82, 97, 109, 29, 58, 18, 92, 4, 68, 120, 32, 13, 94, 115, 102, 103, 98, 76, 30, 12, 81, 72, 44, 43, 90, 27, 23, 62, 106, 96, 86, 64, 2, 56, 73, 91, 70, 16, 53, 108, 88, 111, 118, 17, 48, 63, 116, 65, 42, 113, 34, 112, 38, 66, 78, 52, 110, 93, 24, 51, 21, 79, 33, 85, 25, 37, 22, 54, 14, 60, 15, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.3", "10 0.42", "11 -0.29", "15 -0.29", "17 0.28", "19 -0.29", "2 -0.68", "20 0.14", "21 -0.29", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "29 0.15", "3 -0.65", "30 0.15", "32 0.15", "39 0.15", "4 -0.57", "44 0.4", "48 0.15", "5 -0.05", "51 0.15", "56 0.5", "6 0.09", "7 0.23", "8 -0.19", "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 { 146, 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 { "9", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 12 13 14 16 hydrophobe", "4 20 21 22 23 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } } }