PC-Compounds ::= { { id { id cid 70157990 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { p, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 26, 27, 27, 27, 30, 30, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39 }, aid2 { 6, 7, 8, 12, 18, 21, 19, 49, 20, 50, 25, 53, 59, 60, 29, 18, 22, 23, 12, 22, 24, 26, 23, 31, 28, 31, 28, 55, 56, 29, 37, 58, 33, 34, 61, 19, 40, 20, 41, 21, 42, 25, 43, 44, 45, 24, 28, 46, 47, 27, 29, 48, 30, 51, 52, 32, 33, 54, 34, 35, 57, 36, 38, 62, 39, 63, 64, 65, 66, 39, 67, 68 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, 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, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 18, above 2, top 10, bottom 19, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 18, bottom 20, below 41, parity any, type tetrahedral }, tetrahedral { center 20, above 4, top 19, bottom 21, below 42, parity any, type tetrahedral }, tetrahedral { center 21, above 2, top 20, bottom 25, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 12, top 27, bottom 29, below 48, parity any, type tetrahedral } }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -4589, 10, -4 }, { -24519, 10, -4 }, { -47224, 10, -4 }, { -11629, 10, -4 }, { -10299, 10, -4 }, { 103, 10, -3 }, { 4284, 10, -4 }, { -1933, 10, -3 }, { 26303, 10, -4 }, { -24509, 10, -4 }, { -9069, 10, -4 }, { 448, 10, -4 }, { -43446, 10, -4 }, { -38381, 10, -4 }, { -16861, 10, -4 }, { 29777, 10, -4 }, { 51375, 10, -4 }, { -32007, 10, -4 }, { -34536, 10, -4 }, { -23661, 10, -4 }, { -22238, 10, -4 }, { -11464, 10, -4 }, { -30716, 10, -4 }, { -21473, 10, -4 }, { -8807, 10, -4 }, { 13321, 10, -4 }, { 16798, 10, -4 }, { -25737, 10, -4 }, { 23667, 10, -4 }, { 2997, 10, -3 }, { -4653, 10, -3 }, { 32385, 10, -4 }, { 41833, 10, -4 }, { 45888, 10, -4 }, { 24354, 10, -4 }, { 51786, 10, -4 }, { 40064, 10, -4 }, { 30117, 10, -4 }, { 43625, 10, -4 }, { -41329, 10, -4 }, { -34422, 10, -4 }, { -2614, 10, -3 }, { -3033, 10, -3 }, { -3829, 10, -4 }, { -11526, 10, -4 }, { -1271, 10, -4 }, { -5306, 10, -4 }, { 13144, 10, -4 }, { -54, 10, -1 }, { -13247, 10, -4 }, { 17282, 10, -4 }, { 9191, 10, -4 }, { -1584, 10, -4 }, { -56709, 10, -4 }, { -6944, 10, -4 }, { -20433, 10, -4 }, { 44357, 10, -4 }, { 27328, 10, -4 }, { -1532, 10, -4 }, { 2248, 10, -4 }, { 61051, 10, -4 }, { 13833, 10, -4 }, { 623, 10, -2 }, { 49592, 10, -4 }, { 40598, 10, -4 }, { 37784, 10, -4 }, { 23965, 10, -4 }, { 47893, 10, -4 } }, y { { 29039, 10, -4 }, { -22372, 10, -4 }, { -33401, 10, -4 }, { -33662, 10, -4 }, { -43086, 10, -4 }, { 20633, 10, -4 }, { 42606, 10, -4 }, { 31904, 10, -4 }, { 3458, 10, -3 }, { -5573, 10, -4 }, { 12264, 10, -4 }, { 21052, 10, -4 }, { 7043, 10, -4 }, { 30053, 10, -4 }, { 39185, 10, -4 }, { 19832, 10, -4 }, { -2359, 10, -4 }, { -16434, 10, -4 }, { -27405, 10, -4 }, { -37522, 10, -4 }, { -36247, 10, -4 }, { -991, 10, -4 }, { 5805, 10, -4 }, { 16218, 10, -4 }, { -4047, 10, -3 }, { 14133, 10, -4 }, { 9566, 10, -4 }, { 28228, 10, -4 }, { 24087, 10, -4 }, { 2206, 10, -4 }, { 19281, 10, -4 }, { -11262, 10, -4 }, { 7412, 10, -4 }, { -13873, 10, -4 }, { -21512, 10, -4 }, { -26272, 10, -4 }, { 27564, 10, -4 }, { -33965, 10, -4 }, { -36287, 10, -4 }, { -12711, 10, -4 }, { -23804, 10, -4 }, { -4777, 10, -3 }, { -41779, 10, -4 }, { -8126, 10, -4 }, { -374, 10, -4 }, { -32624, 10, -4 }, { -49699, 10, -4 }, { 5481, 10, -4 }, { -266, 10, -2 }, { -34066, 10, -4 }, { 18245, 10, -4 }, { 2904, 10, -4 }, { -45794, 10, -4 }, { 20658, 10, -4 }, { 37302, 10, -4 }, { 47851, 10, -4 }, { 17186, 10, -4 }, { 1085, 10, -3 }, { 23485, 10, -4 }, { 49006, 10, -4 }, { -1285, 10, -4 }, { -1996, 10, -3 }, { -28089, 10, -4 }, { 25531, 10, -4 }, { 24508, 10, -4 }, { 38232, 10, -4 }, { -41908, 10, -4 }, { -46036, 10, -4 } }, z { { 15467, 10, -4 }, { 14711, 10, -4 }, { -3894, 10, -4 }, { -9923, 10, -4 }, { 31243, 10, -4 }, { 28187, 10, -4 }, { 16546, 10, -4 }, { 16639, 10, -4 }, { 1129, 10, -4 }, { -1894, 10, -4 }, { -2807, 10, -4 }, { 1817, 10, -4 }, { -11568, 10, -4 }, { -17357, 10, -4 }, { -13594, 10, -4 }, { 18684, 10, -4 }, { -16867, 10, -4 }, { 3953, 10, -4 }, { -6366, 10, -4 }, { -3401, 10, -4 }, { 11711, 10, -4 }, { 2942, 10, -4 }, { -7453, 10, -4 }, { -7965, 10, -4 }, { 17382, 10, -4 }, { 1819, 10, -4 }, { -12424, 10, -4 }, { -13004, 10, -4 }, { 698, 10, -3 }, { -13173, 10, -4 }, { -16363, 10, -4 }, { -9263, 10, -4 }, { -17805, 10, -4 }, { -11684, 10, -4 }, { -388, 10, -3 }, { -8979, 10, -4 }, { 25221, 10, -4 }, { -1125, 10, -4 }, { -3643, 10, -4 }, { 8364, 10, -4 }, { -16707, 10, -4 }, { -6336, 10, -4 }, { 16655, 10, -4 }, { -15, 10, -3 }, { 13898, 10, -4 }, { 16186, 10, -4 }, { 12656, 10, -4 }, { 8565, 10, -4 }, { -5444, 10, -4 }, { -19502, 10, -4 }, { -19154, 10, -4 }, { -16669, 10, -4 }, { 34601, 10, -4 }, { -19813, 10, -4 }, { -14399, 10, -4 }, { -17416, 10, -4 }, { -21676, 10, -4 }, { 22736, 10, -4 }, { 37216, 10, -4 }, { 23695, 10, -4 }, { -19582, 10, -4 }, { -1863, 10, -4 }, { -10936, 10, -4 }, { 20269, 10, -4 }, { 35694, 10, -4 }, { 24534, 10, -4 }, { 3021, 10, -4 }, { -1428, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042E86A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 788211, 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 { 122193, 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 { "10675989 125 17472417647652909860", "11445158 3 17611794090779150749", "12156800 1 18119501324335137562", "12202916 173 17471260308501142035", "12788726 201 17986678056219830540", "13631057 29 18340501044710458238", "14028597 1 17554047637546931121", "14725015 67 18334853935204774003", "14932702 115 18337969913024372830", "15351339 4 18117269268649680851", "15775530 1 18340480161889069629", "15815584 197 17916295216550987748", "15968369 26 18266439053818317676", "20764821 26 18341611542274135882", "20775438 99 18053907823855337807", "23559900 14 18410569574684918396", "238918 7 17767672120921074266", "3298306 158 18046056056781713471", "45266715 3 17976783615601118381", "463206 1 18267021657077667222", "474144 1 17390214936786913283", "508706 21 18191303977667164706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71965, 10, -2 }, { 95, 10, -1 }, { 703, 10, -2 }, { 226, 10, -2 }, { 521, 10, -2 }, { 302, 10, -2 }, { -15, 10, -1 }, { 303, 10, -2 }, { 517, 10, -2 }, { -24, 10, -1 }, { -336, 10, -2 }, { 34, 10, -2 }, { -87, 10, -2 }, { 312, 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 { 1552375, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4, 10, 2 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 41, 50, 62, 45, 197, 159, 171, 192, 199, 176, 165, 75, 83, 26, 133, 11, 103, 59, 113, 172, 142, 25, 137, 135, 140, 136, 36, 194, 90, 161, 164, 68, 158, 185, 144, 195, 111, 31, 110, 143, 47, 174, 70, 173, 184, 102, 196, 53, 148, 123, 52, 94, 107, 85, 156, 21, 16, 152, 18, 186, 95, 14, 117, 97, 105, 181, 109, 120, 108, 56, 178, 200, 39, 116, 169, 187, 129, 54, 29, 124, 128, 145, 153, 80, 57, 64, 193, 134, 12, 71, 46, 91, 32, 89, 139, 163, 98, 121, 175, 67, 191, 77, 115, 170, 74, 82, 167, 93, 69, 13, 22, 37, 122, 24, 182, 72, 166, 189, 114, 168, 104, 84, 160, 100, 66, 157, 55, 35, 87, 177, 58, 101, 183, 27, 73, 146, 141, 149, 51, 147, 151, 60, 106, 112, 198, 20, 125, 44, 118, 43, 132, 127, 81, 5, 180, 78, 188, 30, 10, 130, 23, 34, 40, 17, 119, 63, 65, 33, 79, 179, 162, 8, 154, 2, 48, 61, 38, 88, 42, 7, 138, 96, 9, 99, 150, 49, 92, 6, 126, 131, 15, 76, 3, 28, 86, 190, 19, 4, 155 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 1.51", "10 -0.84", "11 -0.48", "12 -0.53", "13 -0.62", "14 -0.62", "15 -0.9", "16 -0.73", "17 0.03", "18 0.65", "19 0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.74", "23 0.41", "24 0.1", "25 0.28", "26 0.33", "27 0.18", "28 0.41", "29 0.57", "3 -0.68", "30 -0.18", "31 0.47", "33 -0.3", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.3", "38 -0.15", "39 -0.15", "4 -0.68", "49 0.4", "5 -0.68", "50 0.4", "53 0.4", "54 0.15", "55 0.4", "56 0.4", "57 0.15", "58 0.37", "59 0.5", "6 -0.77", "60 0.5", "61 0.27", "62 0.15", "63 0.15", "67 0.15", "68 0.15", "7 -0.77", "8 -0.7", "9 -0.57" } }, { 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 { 106, 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 { "24", "1 15 cation", "1 15 donor", "1 16 donor", "1 17 cation", "1 17 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 13 23 cation", "3 13 14 31 cation", "4 1 6 7 8 anion", "5 10 11 22 23 24 rings", "5 17 30 32 33 34 rings", "5 2 18 19 20 21 rings", "6 13 14 23 24 28 31 rings", "6 32 34 35 36 38 39 rings" } } }, count { heavy-atom 39, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }