PC-Compounds ::= { { id { id cid 72177 }, 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 }, element { o, o, n, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 19, 52, 20, 6, 11, 16, 5, 6, 8, 12, 7, 10, 14, 9, 27, 11, 28, 29, 15, 30, 31, 13, 32, 33, 13, 17, 34, 35, 36, 37, 38, 18, 39, 40, 41, 20, 42, 43, 44, 45, 46, 19, 47, 21, 48, 21, 22, 49, 23, 50, 51, 24, 53, 54, 25, 55, 56, 26, 57, 58, 59, 60, 61 }, order { 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, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 8, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 7, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 9, bottom 4, below 27, parity counterclockwise, 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 }, conformers { { x { { -46961, 10, -4 }, { 27764, 10, -4 }, { -20049, 10, -4 }, { -7546, 10, -4 }, { -21316, 10, -4 }, { -9947, 10, -4 }, { -32305, 10, -4 }, { 3969, 10, -4 }, { -13154, 10, -4 }, { -25916, 10, -4 }, { -33178, 10, -4 }, { -2549, 10, -4 }, { -22198, 10, -4 }, { -20311, 10, -4 }, { 17178, 10, -4 }, { -21146, 10, -4 }, { -34406, 10, -4 }, { -26642, 10, -4 }, { -38797, 10, -4 }, { 2896, 10, -3 }, { -34889, 10, -4 }, { 42391, 10, -4 }, { 53673, 10, -4 }, { 67091, 10, -4 }, { 78438, 10, -4 }, { 91848, 10, -4 }, { -768, 10, -4 }, { -30592, 10, -4 }, { -42159, 10, -4 }, { 5138, 10, -4 }, { 1929, 10, -4 }, { -17429, 10, -4 }, { -3712, 10, -4 }, { -38329, 10, -4 }, { -39547, 10, -4 }, { 191, 10, -3 }, { -10582, 10, -4 }, { 4828, 10, -4 }, { -30169, 10, -4 }, { -16004, 10, -4 }, { -1422, 10, -3 }, { 16777, 10, -4 }, { 20153, 10, -4 }, { -27146, 10, -4 }, { -11307, 10, -4 }, { -25835, 10, -4 }, { -37812, 10, -4 }, { -23658, 10, -4 }, { -38249, 10, -4 }, { 41411, 10, -4 }, { 4462, 10, -3 }, { -48671, 10, -4 }, { 5141, 10, -3 }, { 54329, 10, -4 }, { 69232, 10, -4 }, { 66519, 10, -4 }, { 78941, 10, -4 }, { 76478, 10, -4 }, { 91793, 10, -4 }, { 94257, 10, -4 }, { 99815, 10, -4 } }, y { { 36235, 10, -4 }, { 14033, 10, -4 }, { -27043, 10, -4 }, { -11536, 10, -4 }, { -5584, 10, -4 }, { -16218, 10, -4 }, { -16578, 10, -4 }, { -1138, 10, -4 }, { -4158, 10, -4 }, { 6027, 10, -4 }, { -23127, 10, -4 }, { -23671, 10, -4 }, { 629, 10, -3 }, { -1179, 10, -4 }, { -715, 10, -3 }, { -33792, 10, -4 }, { 16227, 10, -4 }, { 16724, 10, -4 }, { 265, 10, -2 }, { 2458, 10, -4 }, { 26773, 10, -4 }, { -3332, 10, -4 }, { 6938, 10, -4 }, { 715, 10, -4 }, { 1091, 10, -3 }, { 4673, 10, -4 }, { -20808, 10, -4 }, { -24376, 10, -4 }, { -12371, 10, -4 }, { 2393, 10, -4 }, { 7882, 10, -4 }, { -7498, 10, -4 }, { 801, 10, -4 }, { -16445, 10, -4 }, { -32015, 10, -4 }, { -20537, 10, -4 }, { -3065, 10, -3 }, { -29701, 10, -4 }, { 966, 10, -4 }, { -902, 10, -3 }, { 7846, 10, -4 }, { -10513, 10, -4 }, { -1555, 10, -3 }, { -42907, 10, -4 }, { -36967, 10, -4 }, { -27567, 10, -4 }, { 16227, 10, -4 }, { 17017, 10, -4 }, { 34736, 10, -4 }, { -7125, 10, -4 }, { -11751, 10, -4 }, { 34505, 10, -4 }, { 15347, 10, -4 }, { 11052, 10, -4 }, { -7783, 10, -4 }, { -3201, 10, -4 }, { 14971, 10, -4 }, { 19316, 10, -4 }, { 775, 10, -4 }, { -3557, 10, -4 }, { 1214, 10, -3 } }, z { { 4176, 10, -4 }, { 8148, 10, -4 }, { -7887, 10, -4 }, { 7039, 10, -4 }, { 12111, 10, -4 }, { -7673, 10, -4 }, { 11099, 10, -4 }, { 7782, 10, -4 }, { -16767, 10, -4 }, { 2958, 10, -4 }, { -276, 10, -3 }, { 1541, 10, -3 }, { -10674, 10, -4 }, { 26919, 10, -4 }, { 3423, 10, -4 }, { -20777, 10, -4 }, { 767, 10, -3 }, { -1899, 10, -3 }, { -715, 10, -4 }, { 417, 10, -3 }, { -14035, 10, -4 }, { -2, 10, -4 }, { 646, 10, -4 }, { -3231, 10, -4 }, { -2258, 10, -4 }, { -5782, 10, -4 }, { -11524, 10, -4 }, { 18617, 10, -4 }, { 13537, 10, -4 }, { 18106, 10, -4 }, { 193, 10, -3 }, { -26285, 10, -4 }, { -19393, 10, -4 }, { -9768, 10, -4 }, { -1828, 10, -4 }, { 24917, 10, -4 }, { 1791, 10, -3 }, { 9998, 10, -4 }, { 31201, 10, -4 }, { 33221, 10, -4 }, { 28102, 10, -4 }, { -6973, 10, -4 }, { 9757, 10, -4 }, { -19761, 10, -4 }, { -24398, 10, -4 }, { -28463, 10, -4 }, { 17985, 10, -4 }, { -29444, 10, -4 }, { -20615, 10, -4 }, { -10233, 10, -4 }, { 6648, 10, -4 }, { 13592, 10, -4 }, { -6028, 10, -4 }, { 10796, 10, -4 }, { 3366, 10, -4 }, { -1346, 10, -3 }, { 7912, 10, -4 }, { -9017, 10, -4 }, { -1601, 10, -3 }, { 1022, 10, -4 }, { -5034, 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 "000119F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 748519, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42141, 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 { "10076449 9 18339637958237602207", "10165383 225 18130512959752742009", "10369192 42 18271814458781957913", "105312 117 18272091561022376276", "10577160 183 18335967689882476802", "10948715 1 18194397793640788443", "11101153 10 17971760127737196628", "11135926 11 16732974311965075410", "11273773 118 16371000785896410110", "11315181 36 17240765138084810958", "11578080 2 18268722618640353695", "12091667 2 18186523237644700450", "12390115 104 18260833670097709880", "12788726 201 18265313149621964355", "12895837 130 18335708256203233964", "12954195 1 18343010117017463895", "14142880 1 18259700091126965173", "14713325 29 18410291419680730963", 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1526, 10, -2 }, { 334, 10, -2 }, { 181, 10, -2 }, { 5662, 10, -2 }, { 29, 10, -2 }, { 6, 10, -2 }, { 896, 10, -2 }, { -251, 10, -2 }, { -671, 10, -2 }, { -107, 10, -2 }, { -215, 10, -2 }, { -58, 10, -2 }, { -16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1078129, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2937, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 15, 30, 31, 24, 10, 25, 19, 14, 5, 23, 11, 2, 26, 9, 22, 27, 8, 17, 13, 20, 7, 21, 32, 28, 16, 3, 18, 4, 12, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.53", "10 -0.14", "11 0.27", "13 -0.14", "15 0.06", "16 0.27", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 0.45", "21 -0.15", "22 0.06", "3 -0.81", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "52 0.45", "6 0.27", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { 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 donor", "1 2 acceptor", "1 26 hydrophobe", "1 3 cation", "4 22 23 24 25 hydrophobe", "6 10 13 17 18 19 21 rings", "6 3 4 5 6 7 11 rings", "6 4 5 6 9 10 13 rings" } } }, count { heavy-atom 26, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }