PC-Compounds ::= { { id { id cid 60420218 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 2, 3, 6, 15, 13, 8, 13, 29, 11, 34, 10, 25, 10, 12, 28, 13, 14, 16, 19, 14, 17, 30, 31, 32, 33, 20, 21, 18, 35, 18, 36, 37, 22, 38, 23, 39, 24, 40, 26, 41, 27, 42, 27, 43, 26, 44, 46, 45 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 12, below 28, 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 }, conformers { { x { { 37422, 10, -4 }, { 38505, 10, -4 }, { 49281, 10, -4 }, { -17796, 10, -4 }, { -19167, 10, -4 }, { 25126, 10, -4 }, { -35106, 10, -4 }, { -3312, 10, -3 }, { 1779, 10, -4 }, { -39698, 10, -4 }, { 20153, 10, -4 }, { -34726, 10, -4 }, { -1232, 10, -3 }, { 6632, 10, -4 }, { 30261, 10, -4 }, { 10447, 10, -4 }, { 2882, 10, -3 }, { 23966, 10, -4 }, { -49864, 10, -4 }, { 32464, 10, -4 }, { 22396, 10, -4 }, { -55691, 10, -4 }, { 26805, 10, -4 }, { 16736, 10, -4 }, { -41012, 10, -4 }, { -51237, 10, -4 }, { 18943, 10, -4 }, { -38021, 10, -4 }, { -14067, 10, -4 }, { -29575, 10, -4 }, { -45293, 10, -4 }, { -30502, 10, -4 }, { 8, 10, -3 }, { 1808, 10, -3 }, { 6874, 10, -4 }, { 39326, 10, -4 }, { 30705, 10, -4 }, { -53294, 10, -4 }, { 38606, 10, -4 }, { 2048, 10, -3 }, { -63686, 10, -4 }, { 28528, 10, -4 }, { 10593, 10, -4 }, { -37177, 10, -4 }, { 14532, 10, -4 }, { -55631, 10, -4 } }, y { { -9167, 10, -4 }, { -20873, 10, -4 }, { -144, 10, -3 }, { 33632, 10, -4 }, { 1062, 10, -3 }, { 117, 10, -3 }, { -14475, 10, -4 }, { 9374, 10, -4 }, { 22394, 10, -4 }, { -2048, 10, -4 }, { 11695, 10, -4 }, { 8172, 10, -4 }, { 22823, 10, -4 }, { 12102, 10, -4 }, { -14555, 10, -4 }, { 32281, 10, -4 }, { 21581, 10, -4 }, { 31875, 10, -4 }, { 686, 10, -4 }, { -728, 10, -3 }, { -26071, 10, -4 }, { -10025, 10, -4 }, { -11523, 10, -4 }, { -30313, 10, -4 }, { -24635, 10, -4 }, { -22959, 10, -4 }, { -2304, 10, -3 }, { 18747, 10, -4 }, { 1962, 10, -4 }, { -685, 10, -4 }, { 7401, 10, -4 }, { 16901, 10, -4 }, { 4424, 10, -4 }, { -3338, 10, -4 }, { 40367, 10, -4 }, { 21671, 10, -4 }, { 39602, 10, -4 }, { 10796, 10, -4 }, { 1674, 10, -4 }, { -31842, 10, -4 }, { -8299, 10, -4 }, { -5865, 10, -4 }, { -39266, 10, -4 }, { -3452, 10, -3 }, { -2634, 10, -3 }, { -31459, 10, -4 } }, z { { 13547, 10, -4 }, { 22053, 10, -4 }, { 10385, 10, -4 }, { -6324, 10, -4 }, { -3815, 10, -4 }, { 19773, 10, -4 }, { -2622, 10, -4 }, { -7374, 10, -4 }, { 29, 10, -4 }, { 66, 10, -4 }, { 11505, 10, -4 }, { -22515, 10, -4 }, { -3516, 10, -4 }, { 8098, 10, -4 }, { -1716, 10, -4 }, { -4632, 10, -4 }, { 6843, 10, -4 }, { -1223, 10, -4 }, { 9076, 10, -4 }, { -13412, 10, -4 }, { -2042, 10, -4 }, { 15757, 10, -4 }, { -25435, 10, -4 }, { -14066, 10, -4 }, { 4062, 10, -4 }, { 1326, 10, -3 }, { -25762, 10, -4 }, { -4435, 10, -4 }, { -2389, 10, -4 }, { -26409, 10, -4 }, { -253, 10, -2 }, { -27612, 10, -4 }, { 12126, 10, -4 }, { 25756, 10, -4 }, { -10954, 10, -4 }, { 9574, 10, -4 }, { -4807, 10, -4 }, { 10989, 10, -4 }, { -13432, 10, -4 }, { 6958, 10, -4 }, { 22899, 10, -4 }, { -34544, 10, -4 }, { -14318, 10, -4 }, { 1758, 10, -4 }, { -35122, 10, -4 }, { 18353, 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 "0399F07A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 649671, 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 { 45691, 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 { "10928967 22 18113909260168438667", "11374522 58 17487077574178784231", "11828532 37 17749957790555669435", "12422481 6 18058995247119631922", "12553582 1 18342177726295421677", "12633257 1 18412259579817518471", "13402501 40 18411706495182365115", "13533116 47 17988650744264705475", "13726171 33 18264227849529417596", "13773456 22 17769698322828961038", "14863182 85 18118691151874737740", "15664445 248 17315091071555425325", "17492 54 18050601653000159724", "17974551 9 16196781909047682930", "1813 80 17386574695228090237", "19301679 30 18264498450655886395", "19734167 9 17057776737457042554", "1979834 28 18059860583897400635", "20403669 9 18408318887436086819", "20764821 26 18340759463833758295", "20775530 9 17842005381563456470", "21315759 227 18334295331857476359", "21796203 349 18272373113577809640", "25222932 49 18260822756602122562", "3117164 225 18056784060854593841", "3737641 26 17559686040273477174", "44317340 157 9078851632638960275", "5309563 4 18411135883181081733", "6287921 2 17988934396062289991", "6669772 16 18045508775370673988", "6823239 73 18200328648969938566", "7987 15 18129105528364778597" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52695, 10, -2 }, { 108, 10, -1 }, { 42, 10, -1 }, { 217, 10, -2 }, { 129, 10, -1 }, { 123, 10, -2 }, { 61, 10, -2 }, { -606, 10, -2 }, { -444, 10, -2 }, { -166, 10, -2 }, { 96, 10, -2 }, { -119, 10, -2 }, { -127, 10, -2 }, { 208, 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 { 1119176, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2935, 10, -1 } } } } }, 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, 112, 4, 54, 103, 23, 133, 102, 119, 48, 128, 105, 100, 98, 134, 66, 51, 53, 16, 69, 129, 7, 84, 118, 81, 2, 146, 111, 36, 89, 43, 22, 5, 140, 104, 150, 82, 67, 12, 107, 91, 47, 137, 85, 145, 149, 25, 3, 120, 135, 41, 14, 93, 96, 117, 123, 90, 88, 33, 56, 77, 83, 126, 58, 130, 50, 6, 15, 143, 40, 108, 71, 101, 52, 55, 61, 121, 115, 70, 138, 30, 148, 147, 124, 109, 142, 46, 49, 29, 72, 75, 136, 79, 139, 99, 28, 9, 132, 131, 20, 42, 38, 45, 31, 19, 27, 10, 86, 116, 113, 106, 8, 21, 110, 17, 144, 32, 11, 92, 68, 94, 78, 114, 151, 13, 26, 125, 57, 44, 141, 73, 65, 76, 37, 80, 34, 24, 35, 62, 87, 122, 74, 60, 18, 64, 63, 59, 39, 95, 97, 127 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.45", "10 0.17", "11 0.2", "13 0.54", "14 -0.15", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 -0.15", "29 0.37", "3 -0.65", "33 0.15", "34 0.42", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "6 -0.76", "7 -0.62", "8 0.44", "9 0.09" } }, { 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 { 7, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 15 20 21 23 24 27 rings", "6 7 10 19 22 25 26 rings", "6 9 11 14 16 17 18 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }