PC-Compounds ::= { { id { id cid 25320774 }, 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 }, element { 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 10, 28, 29, 9, 30, 31, 11, 32, 33, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 41, 42, 16, 43, 17, 44, 20, 45, 46, 19, 21, 47, 48, 22, 49, 50, 21, 51, 52, 23, 53, 54 }, order { single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 7, bottom 4, below 25, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 34, right 12, rtop 14, rbottom 37, parity same, type planar }, planar { left 15, ltop 14, lbottom 43, right 16, rtop 17, rbottom 44, parity same, type planar }, planar { left 20, ltop 17, lbottom 51, right 21, rtop 18, rbottom 52, 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 }, conformers { { x { { 4739, 10, -4 }, { -4638, 10, -3 }, { -40116, 10, -4 }, { 10996, 10, -4 }, { 8856, 10, -4 }, { 24294, 10, -4 }, { -2414, 10, -4 }, { 33628, 10, -4 }, { 47487, 10, -4 }, { 1306, 10, -4 }, { 56358, 10, -4 }, { 203, 10, -4 }, { 69823, 10, -4 }, { -4894, 10, -4 }, { 5473, 10, -4 }, { 3677, 10, -4 }, { -8915, 10, -4 }, { -21025, 10, -4 }, { -35766, 10, -4 }, { -6303, 10, -4 }, { -11695, 10, -4 }, { -45621, 10, -4 }, { -43712, 10, -4 }, { 4845, 10, -4 }, { 17265, 10, -4 }, { 29203, 10, -4 }, { 22946, 10, -4 }, { -11276, 10, -4 }, { -5658, 10, -4 }, { 28972, 10, -4 }, { 34608, 10, -4 }, { 52239, 10, -4 }, { 46449, 10, -4 }, { 5127, 10, -4 }, { 57573, 10, -4 }, { 51474, 10, -4 }, { 3073, 10, -4 }, { 76001, 10, -4 }, { 68973, 10, -4 }, { 75128, 10, -4 }, { -13511, 10, -4 }, { -8482, 10, -4 }, { 14986, 10, -4 }, { 11736, 10, -4 }, { -12463, 10, -4 }, { -17084, 10, -4 }, { -19613, 10, -4 }, { -18344, 10, -4 }, { -37235, 10, -4 }, { -38279, 10, -4 }, { 254, 10, -4 }, { -9404, 10, -4 }, { -55916, 10, -4 }, { -44341, 10, -4 }, { -45058, 10, -4 } }, y { { -18149, 10, -4 }, { -16449, 10, -4 }, { -2033, 10, -4 }, { -927, 10, -3 }, { -23786, 10, -4 }, { -428, 10, -3 }, { -28163, 10, -4 }, { -1316, 10, -4 }, { 3423, 10, -4 }, { -29603, 10, -4 }, { 6633, 10, -4 }, { -19731, 10, -4 }, { 11658, 10, -4 }, { -5993, 10, -4 }, { 452, 10, -3 }, { 17578, 10, -4 }, { 23319, 10, -4 }, { 14438, 10, -4 }, { 18319, 10, -4 }, { 30075, 10, -4 }, { 26125, 10, -4 }, { 6771, 10, -4 }, { -4087, 10, -4 }, { -1661, 10, -4 }, { -30592, 10, -4 }, { -11538, 10, -4 }, { 4877, 10, -4 }, { -21868, 10, -4 }, { -38068, 10, -4 }, { 6324, 10, -4 }, { -10339, 10, -4 }, { -4324, 10, -4 }, { 12347, 10, -4 }, { -39247, 10, -4 }, { -2345, 10, -4 }, { 14185, 10, -4 }, { -21753, 10, -4 }, { 13874, 10, -4 }, { 20841, 10, -4 }, { 4224, 10, -4 }, { -4207, 10, -4 }, { -5163, 10, -4 }, { 1481, 10, -4 }, { 24478, 10, -4 }, { 31044, 10, -4 }, { 16096, 10, -4 }, { 10226, 10, -4 }, { 6339, 10, -4 }, { 22831, 10, -4 }, { 26095, 10, -4 }, { 3875, 10, -3 }, { 31734, 10, -4 }, { 10407, 10, -4 }, { 2464, 10, -4 }, { -23426, 10, -4 } }, z { { 21764, 10, -4 }, { 6481, 10, -4 }, { -9933, 10, -4 }, { 12412, 10, -4 }, { 9244, 10, -4 }, { 16622, 10, -4 }, { 382, 10, -4 }, { 4697, 10, -4 }, { 909, 10, -3 }, { -14099, 10, -4 }, { -2939, 10, -4 }, { -23114, 10, -4 }, { 1269, 10, -4 }, { -19866, 10, -4 }, { -22561, 10, -4 }, { -20056, 10, -4 }, { -14246, 10, -4 }, { 11829, 10, -4 }, { 10142, 10, -4 }, { -1105, 10, -4 }, { 10525, 10, -4 }, { 11876, 10, -4 }, { 1588, 10, -4 }, { 79, 10, -2 }, { 9314, 10, -4 }, { 2323, 10, -3 }, { 22503, 10, -4 }, { 1752, 10, -4 }, { 3844, 10, -4 }, { -1645, 10, -4 }, { -1469, 10, -4 }, { 1523, 10, -3 }, { 15383, 10, -4 }, { -17339, 10, -4 }, { -9114, 10, -4 }, { -921, 10, -3 }, { -33405, 10, -4 }, { -7493, 10, -4 }, { 7171, 10, -4 }, { 7309, 10, -4 }, { -26426, 10, -4 }, { -9657, 10, -4 }, { -26876, 10, -4 }, { -2244, 10, -3 }, { -212, 10, -2 }, { -13865, 10, -4 }, { 2187, 10, -3 }, { 5054, 10, -4 }, { 244, 10, -4 }, { 17471, 10, -4 }, { -1108, 10, -4 }, { 19546, 10, -4 }, { 11043, 10, -4 }, { 21874, 10, -4 }, { -286, 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 "01825D4600000020" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 150968, 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 { 3558, 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 { "11112662 9 18343587343289338932", "11244481 83 16841921465121397757", "11578080 2 17680144075873409013", "12400796 359 18339080393777108743", "14840074 17 18113903757777073052", "18336668 15 17531532104251021907", "20465049 17 9943517519275864653", "20600515 1 14563106770642003864", "23419403 2 14707211079739818126", "2818148 4 15696853866318384453", "3027735 51 10591780770124370380", "3797600 57 18339634534573375216", "445580 13 18261104137168504997", "469060 322 16733253660273408954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 1007, 10, -2 }, { 352, 10, -2 }, { 232, 10, -2 }, { 1168, 10, -2 }, { 66, 10, -2 }, { 96, 10, -2 }, { -424, 10, -2 }, { -36, 10, -1 }, { -139, 10, -2 }, { 46, 10, -2 }, { -12, 10, -2 }, { 44, 10, -2 }, { -66, 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 { 87192, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2779, 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 { 32, 35, 146, 95, 186, 138, 177, 76, 112, 172, 193, 81, 108, 87, 4, 139, 77, 39, 74, 142, 46, 185, 3, 161, 105, 45, 151, 96, 134, 163, 38, 126, 129, 79, 55, 149, 178, 10, 132, 23, 93, 47, 102, 100, 174, 155, 51, 136, 85, 116, 2, 189, 86, 111, 121, 118, 107, 188, 63, 78, 14, 104, 182, 53, 7, 165, 17, 31, 90, 99, 1, 115, 143, 58, 60, 187, 114, 13, 62, 162, 9, 113, 5, 133, 12, 167, 120, 8, 190, 144, 150, 141, 22, 94, 157, 44, 166, 83, 171, 164, 92, 125, 48, 124, 183, 84, 156, 16, 127, 52, 109, 54, 72, 91, 110, 80, 158, 173, 42, 27, 70, 82, 180, 175, 34, 168, 130, 101, 192, 145, 154, 140, 131, 24, 11, 160, 73, 40, 25, 19, 148, 43, 137, 67, 147, 33, 103, 89, 159, 36, 66, 65, 49, 97, 6, 128, 176, 18, 117, 64, 106, 170, 135, 122, 30, 50, 29, 88, 26, 59, 69, 28, 61, 68, 169, 71, 57, 123, 119, 181, 37, 75, 191, 184, 56, 152, 153, 20, 41, 15, 179, 21, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 -0.29", "12 -0.29", "14 0.28", "15 -0.29", "16 -0.29", "17 0.28", "18 0.14", "2 -0.65", "20 -0.29", "21 -0.29", "22 0.06", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "34 0.15", "37 0.15", "4 -0.05", "43 0.15", "44 0.15", "5 -0.05", "51 0.15", "52 0.15", "55 0.5", "6 0.09", "7 0.23" } }, { 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 { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 18 19 21 22 hydrophobe", "4 6 8 9 11 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }