PC-Compounds ::= { { id { id cid 5283016 }, 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 }, element { o, o, o, o, 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, 8, 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 { 5, 6, 13, 50, 22, 54, 22, 6, 7, 23, 9, 24, 8, 25, 26, 10, 27, 28, 12, 29, 11, 30, 31, 14, 32, 33, 13, 34, 15, 35, 16, 36, 37, 17, 38, 39, 19, 40, 41, 18, 42, 43, 20, 44, 45, 22, 46, 47, 21, 48, 49, 51, 52, 53 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 23, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 15, below 35, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 29, right 12, rtop 34, rbottom 13, 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 }, conformers { { x { { 37366, 10, -4 }, { 24658, 10, -4 }, { -55457, 10, -4 }, { -34212, 10, -4 }, { 23846, 10, -4 }, { 33404, 10, -4 }, { 20713, 10, -4 }, { 9854, 10, -4 }, { 3096, 10, -3 }, { -368, 10, -3 }, { -14602, 10, -4 }, { 22695, 10, -4 }, { 20467, 10, -4 }, { -28515, 10, -4 }, { 563, 10, -3 }, { -2893, 10, -3 }, { 469, 10, -4 }, { 8182, 10, -4 }, { -42698, 10, -4 }, { 2558, 10, -4 }, { 1063, 10, -3 }, { -43338, 10, -4 }, { 16101, 10, -4 }, { 37549, 10, -4 }, { 17594, 10, -4 }, { 29756, 10, -4 }, { 8705, 10, -4 }, { 13062, 10, -4 }, { 36407, 10, -4 }, { -6927, 10, -4 }, { -2472, 10, -4 }, { -11426, 10, -4 }, { -15479, 10, -4 }, { 17261, 10, -4 }, { 26611, 10, -4 }, { -31913, 10, -4 }, { -35556, 10, -4 }, { 4229, 10, -4 }, { -416, 10, -4 }, { -21585, 10, -4 }, { -26089, 10, -4 }, { 576, 10, -4 }, { -10031, 10, -4 }, { 8104, 10, -4 }, { 1866, 10, -3 }, { -50214, 10, -4 }, { -45308, 10, -4 }, { -7877, 10, -4 }, { 2652, 10, -4 }, { 34114, 10, -4 }, { 10495, 10, -4 }, { 21051, 10, -4 }, { 6437, 10, -4 }, { -55909, 10, -4 } }, y { { 15081, 10, -4 }, { -20004, 10, -4 }, { -12396, 10, -4 }, { -15351, 10, -4 }, { 18222, 10, -4 }, { 12225, 10, -4 }, { 32871, 10, -4 }, { 36618, 10, -4 }, { -1309, 10, -4 }, { 30147, 10, -4 }, { 33787, 10, -4 }, { -4727, 10, -4 }, { -18874, 10, -4 }, { 2804, 10, -3 }, { -22657, 10, -4 }, { 12724, 10, -4 }, { -21943, 10, -4 }, { -30989, 10, -4 }, { 7225, 10, -4 }, { -30893, 10, -4 }, { -3991, 10, -3 }, { -7888, 10, -4 }, { 12159, 10, -4 }, { 1878, 10, -3 }, { 35931, 10, -4 }, { 38628, 10, -4 }, { 47523, 10, -4 }, { 3366, 10, -3 }, { -9202, 10, -4 }, { 33125, 10, -4 }, { 19273, 10, -4 }, { 30561, 10, -4 }, { 44716, 10, -4 }, { 3105, 10, -4 }, { -25959, 10, -4 }, { 31664, 10, -4 }, { 31936, 10, -4 }, { -32792, 10, -4 }, { -16113, 10, -4 }, { 8617, 10, -4 }, { 9118, 10, -4 }, { -11608, 10, -4 }, { -25072, 10, -4 }, { -41261, 10, -4 }, { -27874, 10, -4 }, { 10996, 10, -4 }, { 10573, 10, -4 }, { -3424, 10, -3 }, { -20669, 10, -4 }, { -1775, 10, -3 }, { -50268, 10, -4 }, { -36609, 10, -4 }, { -3972, 10, -3 }, { -22195, 10, -4 } }, z { { 14552, 10, -4 }, { -31791, 10, -4 }, { 4071, 10, -4 }, { -3361, 10, -4 }, { 10975, 10, -4 }, { 1076, 10, -4 }, { 10808, 10, -4 }, { 692, 10, -4 }, { -3649, 10, -4 }, { 3783, 10, -4 }, { -6333, 10, -4 }, { -13656, 10, -4 }, { -18205, 10, -4 }, { -347, 10, -3 }, { -1723, 10, -3 }, { -3676, 10, -4 }, { -2803, 10, -4 }, { 6858, 10, -4 }, { 96, 10, -4 }, { 21078, 10, -4 }, { 30292, 10, -4 }, { -107, 10, -4 }, { 15475, 10, -4 }, { -6521, 10, -4 }, { 20864, 10, -4 }, { 8465, 10, -4 }, { 624, 10, -4 }, { -9372, 10, -4 }, { 1474, 10, -4 }, { 13826, 10, -4 }, { 3889, 10, -4 }, { -16329, 10, -4 }, { -675, 10, -3 }, { -189, 10, -2 }, { -12564, 10, -4 }, { 631, 10, -3 }, { -10923, 10, -4 }, { -212, 10, -2 }, { -23643, 10, -4 }, { 3339, 10, -4 }, { -1364, 10, -3 }, { 849, 10, -4 }, { -2844, 10, -4 }, { 3006, 10, -4 }, { 7426, 10, -4 }, { -693, 10, -3 }, { 102, 10, -2 }, { 20962, 10, -4 }, { 2503, 10, -3 }, { -32172, 10, -4 }, { 26752, 10, -4 }, { 30877, 10, -4 }, { 404, 10, -2 }, { 4065, 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 "00509CC800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 107022, 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 { 40655, 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 18410015468026545449", "12553582 1 17048238130261959116", "13122387 1 17260752841621898821", "13402501 40 18341334469538670389", "21197605 99 17765718305981122327", "238918 7 18201992270387425860", "474144 1 16529780984331203163", "57091435 65 18191006946313348043", "58250162 1 16396063834690489318", "6287921 2 18059585740629464773", "9795274 37 18046340834350832769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 751, 10, -2 }, { 615, 10, -2 }, { 225, 10, -2 }, { 1041, 10, -2 }, { 76, 10, -2 }, { 19, 10, -2 }, { -68, 10, -2 }, { 47, 10, -2 }, { -147, 10, -2 }, { -332, 10, -2 }, { -289, 10, -2 }, { -29, 10, -1 }, { 102, 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 { 813913, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2648, 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 { 2, 25, 101, 53, 78, 27, 132, 77, 135, 57, 21, 98, 46, 134, 89, 23, 18, 59, 105, 47, 121, 34, 55, 36, 118, 82, 141, 137, 33, 128, 165, 85, 76, 35, 143, 138, 127, 144, 19, 156, 149, 12, 94, 7, 122, 133, 123, 6, 30, 38, 96, 40, 14, 17, 104, 65, 63, 5, 142, 79, 160, 60, 49, 52, 111, 153, 117, 72, 126, 100, 50, 106, 8, 155, 41, 80, 93, 13, 84, 164, 10, 24, 28, 115, 54, 130, 37, 66, 64, 109, 136, 1, 139, 99, 75, 88, 43, 162, 124, 81, 151, 22, 116, 15, 51, 102, 39, 112, 4, 56, 90, 159, 83, 71, 110, 70, 95, 113, 107, 32, 58, 146, 125, 67, 68, 119, 157, 103, 163, 114, 120, 73, 131, 16, 158, 45, 97, 148, 42, 61, 145, 150, 108, 62, 29, 48, 161, 154, 11, 31, 91, 129, 87, 74, 9, 44, 69, 152, 92, 20, 26, 140, 147, 3, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.3", "12 -0.29", "13 0.42", "19 0.06", "2 -0.68", "22 0.66", "23 0.1", "24 0.1", "29 0.15", "3 -0.65", "34 0.15", "4 -0.57", "5 -0.05", "50 0.4", "54 0.5", "6 0.09", "7 0.09", "9 -0.19" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 22 anion", "4 15 17 18 20 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }