PC-Compounds ::= { { id { id cid 15922487 }, 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, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 8, 38, 11, 17, 53, 24, 59, 24, 7, 10, 11, 26, 8, 13, 27, 9, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 15, 35, 16, 36, 37, 17, 39, 19, 40, 41, 18, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 24, 51, 52, 23, 49, 50, 25, 54, 55, 56, 57, 58 }, order { single, single, double, 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, 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 6, above 7, top 11, bottom 10, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 9, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 18, bottom 15, below 42, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 7, lbottom 35, right 15, rtop 39, rbottom 17, 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, 55, 56, 57, 58, 59 }, conformers { { x { { 3424, 10, -3 }, { -10956, 10, -4 }, { 22274, 10, -4 }, { -95688, 10, -4 }, { -82016, 10, -4 }, { 414, 10, -4 }, { 14642, 10, -4 }, { 22561, 10, -4 }, { 13072, 10, -4 }, { -10314, 10, -4 }, { -488, 10, -4 }, { -2381, 10, -3 }, { 20465, 10, -4 }, { -34478, 10, -4 }, { 24821, 10, -4 }, { -48238, 10, -4 }, { 30654, 10, -4 }, { 44759, 10, -4 }, { -59382, 10, -4 }, { 54673, 10, -4 }, { -72987, 10, -4 }, { 68555, 10, -4 }, { 78676, 10, -4 }, { -83685, 10, -4 }, { 92235, 10, -4 }, { -242, 10, -4 }, { 14588, 10, -4 }, { 25439, 10, -4 }, { 14542, 10, -4 }, { 1404, 10, -3 }, { -1138, 10, -3 }, { -7407, 10, -4 }, { -27232, 10, -4 }, { -22782, 10, -4 }, { 21177, 10, -4 }, { -31253, 10, -4 }, { -35413, 10, -4 }, { 38463, 10, -4 }, { 24095, 10, -4 }, { -47286, 10, -4 }, { -51315, 10, -4 }, { 30907, 10, -4 }, { 48446, 10, -4 }, { 44268, 10, -4 }, { -60177, 10, -4 }, { -56552, 10, -4 }, { 55602, 10, -4 }, { 50897, 10, -4 }, { 67627, 10, -4 }, { 72357, 10, -4 }, { -76047, 10, -4 }, { -72321, 10, -4 }, { 13436, 10, -4 }, { 79812, 10, -4 }, { 74996, 10, -4 }, { 96319, 10, -4 }, { 91475, 10, -4 }, { 99328, 10, -4 }, { -102676, 10, -4 } }, y { { 25938, 10, -4 }, { 36735, 10, -4 }, { -33783, 10, -4 }, { -12327, 10, -4 }, { -21024, 10, -4 }, { 15646, 10, -4 }, { 12387, 10, -4 }, { 25191, 10, -4 }, { 3655, 10, -3 }, { 7454, 10, -4 }, { 30405, 10, -4 }, { 869, 10, -3 }, { 362, 10, -4 }, { 115, 10, -4 }, { -10485, 10, -4 }, { 1038, 10, -4 }, { -22555, 10, -4 }, { -25982, 10, -4 }, { -7169, 10, -4 }, { -14406, 10, -4 }, { -5425, 10, -4 }, { -17522, 10, -4 }, { -6254, 10, -4 }, { -13772, 10, -4 }, { -9806, 10, -4 }, { 14645, 10, -4 }, { 10809, 10, -4 }, { 25828, 10, -4 }, { 45241, 10, -4 }, { 39473, 10, -4 }, { 10614, 10, -4 }, { -3121, 10, -4 }, { 19081, 10, -4 }, { 5505, 10, -4 }, { 6, 10, -2 }, { -1037, 10, -3 }, { 3183, 10, -4 }, { 34513, 10, -4 }, { -10809, 10, -4 }, { -2076, 10, -4 }, { 11572, 10, -4 }, { -21263, 10, -4 }, { -34786, 10, -4 }, { -29046, 10, -4 }, { -4319, 10, -4 }, { -17771, 10, -4 }, { -11862, 10, -4 }, { -5461, 10, -4 }, { -19618, 10, -4 }, { -26684, 10, -4 }, { 5082, 10, -4 }, { -8477, 10, -4 }, { -31827, 10, -4 }, { -4243, 10, -4 }, { 2956, 10, -4 }, { -18818, 10, -4 }, { -11569, 10, -4 }, { -1627, 10, -4 }, { -17737, 10, -4 } }, z { { -5843, 10, -4 }, { 151, 10, -4 }, { 3345, 10, -4 }, { 3722, 10, -4 }, { -12188, 10, -4 }, { 4028, 10, -4 }, { -794, 10, -4 }, { 2181, 10, -4 }, { -1573, 10, -4 }, { -2927, 10, -4 }, { 748, 10, -4 }, { 4171, 10, -4 }, { 5926, 10, -4 }, { -2665, 10, -4 }, { -647, 10, -4 }, { 4002, 10, -4 }, { 615, 10, -3 }, { 1164, 10, -4 }, { -2551, 10, -4 }, { 2663, 10, -4 }, { 4188, 10, -4 }, { -3024, 10, -4 }, { -915, 10, -4 }, { -2481, 10, -4 }, { -6829, 10, -4 }, { 1494, 10, -3 }, { -11685, 10, -4 }, { 12749, 10, -4 }, { 4888, 10, -4 }, { -12071, 10, -4 }, { -13382, 10, -4 }, { -3059, 10, -4 }, { 4317, 10, -4 }, { 14616, 10, -4 }, { 16776, 10, -4 }, { -271, 10, -3 }, { -13156, 10, -4 }, { -4051, 10, -4 }, { -11493, 10, -4 }, { 14483, 10, -4 }, { 4182, 10, -4 }, { 17035, 10, -4 }, { 6585, 10, -4 }, { -9374, 10, -4 }, { -13118, 10, -4 }, { -2427, 10, -4 }, { 13294, 10, -4 }, { -2422, 10, -4 }, { -13754, 10, -4 }, { 1666, 10, -4 }, { 3701, 10, -4 }, { 14688, 10, -4 }, { 6906, 10, -4 }, { 9799, 10, -4 }, { -5581, 10, -4 }, { -2146, 10, -4 }, { -17606, 10, -4 }, { -5218, 10, -4 }, { -536, 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 "00F2F53700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 217311, 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 { 66031, 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 { "10411042 1 18338234869172195456", "12107183 9 18197787605501953161", "12838863 1 18114741535411296402", "13533116 47 18340485660353952865", "13617811 41 18261395590188454244", "13631057 29 18338518526377083256", "14790565 3 16897367509229789112", "15927050 60 17980481480239451892", "16991971 28 18341622503331440446", "16992752 21 18341057328553337036", "20165401 70 18268988851859968079", "21049683 271 18334859420304785204", "21267235 1 18412263930265539201", "255183 451 18410857650931060173", "3421961 26 18411134740682877393", "4461854 278 17917996087703253063", "54039377 194 18412826875992571903", "57527295 17 17604422978138229993", "9962374 69 18339916117494395823" } }, { 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 }, { 26, 10, 0 }, { 412, 10, -2 }, { 76, 10, -2 }, { 2867, 10, -2 }, { 301, 10, -2 }, { 4, 10, -2 }, { -267, 10, -1 }, { 426, 10, -2 }, { -252, 10, -2 }, { 7, 10, -2 }, { 2, 10, -1 }, { -14, 10, -2 }, { -87, 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 { 94371, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2934, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 118, 62, 185, 6, 152, 124, 39, 180, 47, 73, 143, 24, 119, 144, 141, 29, 108, 136, 135, 28, 138, 53, 134, 85, 82, 19, 126, 161, 110, 107, 61, 20, 158, 103, 57, 157, 36, 97, 35, 151, 26, 184, 74, 171, 142, 166, 45, 4, 83, 16, 44, 81, 140, 79, 130, 34, 31, 155, 188, 72, 169, 68, 7, 173, 179, 70, 99, 56, 21, 148, 187, 76, 132, 18, 42, 11, 183, 90, 101, 104, 156, 127, 106, 176, 150, 163, 94, 67, 86, 154, 131, 114, 23, 123, 84, 41, 78, 49, 160, 145, 117, 77, 14, 66, 147, 38, 58, 182, 189, 2, 146, 100, 133, 105, 125, 5, 46, 139, 120, 37, 92, 167, 181, 59, 128, 89, 129, 65, 32, 54, 149, 10, 122, 98, 64, 102, 69, 178, 113, 109, 137, 15, 164, 12, 43, 91, 40, 25, 52, 116, 75, 33, 168, 95, 186, 162, 63, 50, 165, 60, 153, 30, 88, 175, 22, 172, 159, 48, 87, 174, 17, 111, 3, 121, 93, 115, 8, 71, 80, 112, 177, 51, 9, 55, 170, 27, 96, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "11 0.45", "13 -0.29", "15 -0.29", "17 0.42", "2 -0.57", "21 0.06", "24 0.66", "3 -0.68", "35 0.15", "38 0.4", "39 0.15", "4 -0.65", "5 -0.57", "53 0.4", "59 0.5", "6 0.06", "7 0.14", "8 0.28", "9 0.06" } }, { 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 { 138, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 12 14 hydrophobe", "3 16 19 21 hydrophobe", "3 4 5 24 anion", "4 18 20 22 23 hydrophobe", "5 6 7 8 9 11 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }