PC-Compounds ::= { { id { id cid 60184396 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 18, 52, 19, 26, 32, 9, 10, 16, 12, 14, 19, 13, 17, 21, 30, 31, 9, 10, 11, 12, 33, 34, 35, 36, 13, 15, 37, 38, 14, 18, 39, 17, 20, 22, 40, 41, 23, 42, 43, 24, 25, 44, 45, 46, 47, 27, 28, 26, 48, 29, 49, 50, 26, 51, 30, 53, 31, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 18, below 39, parity clockwise, 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 }, conformers { { x { { 34711, 10, -4 }, { 8751, 10, -4 }, { 33669, 10, -4 }, { -19567, 10, -4 }, { 7522, 10, -4 }, { 30076, 10, -4 }, { -6009, 10, -3 }, { -2539, 10, -4 }, { -15188, 10, -4 }, { -10549, 10, -4 }, { 10169, 10, -4 }, { 577, 10, -4 }, { 20276, 10, -4 }, { 20796, 10, -4 }, { 13765, 10, -4 }, { -33517, 10, -4 }, { 26408, 10, -4 }, { 31832, 10, -4 }, { 2923, 10, -4 }, { 7871, 10, -4 }, { 42231, 10, -4 }, { -42816, 10, -4 }, { 33345, 10, -4 }, { -9926, 10, -4 }, { 1471, 10, -3 }, { 27261, 10, -4 }, { -44755, 10, -4 }, { -49503, 10, -4 }, { -13577, 10, -4 }, { -53416, 10, -4 }, { -57952, 10, -4 }, { 46501, 10, -4 }, { -13408, 10, -4 }, { -21664, 10, -4 }, { -15254, 10, -4 }, { -5138, 10, -4 }, { 7267, 10, -4 }, { -8541, 10, -4 }, { 22562, 10, -4 }, { -35468, 10, -4 }, { -361, 10, -2 }, { 28863, 10, -4 }, { 41129, 10, -4 }, { -1903, 10, -4 }, { 50466, 10, -4 }, { 41314, 10, -4 }, { 43999, 10, -4 }, { 43088, 10, -4 }, { -8636, 10, -4 }, { -17967, 10, -4 }, { 10074, 10, -4 }, { 41689, 10, -4 }, { -39698, 10, -4 }, { -48229, 10, -4 }, { -5852, 10, -4 }, { -22932, 10, -4 }, { -15004, 10, -4 }, { -55272, 10, -4 }, { -63398, 10, -4 }, { 50143, 10, -4 }, { 45895, 10, -4 }, { 53728, 10, -4 } }, y { { -41451, 10, -4 }, { -44245, 10, -4 }, { 49703, 10, -4 }, { 5404, 10, -4 }, { -27984, 10, -4 }, { 985, 10, -4 }, { 19614, 10, -4 }, { -722, 10, -3 }, { -4921, 10, -4 }, { -81, 10, -4 }, { 84, 10, -4 }, { -21921, 10, -4 }, { -7548, 10, -4 }, { -22383, 10, -4 }, { 13767, 10, -4 }, { 3692, 10, -4 }, { 1402, 10, -3 }, { -28534, 10, -4 }, { -39245, 10, -4 }, { 26091, 10, -4 }, { -2865, 10, -4 }, { 9268, 10, -4 }, { 25902, 10, -4 }, { -45474, 10, -4 }, { 38041, 10, -4 }, { 37928, 10, -4 }, { 23, 10, -1 }, { 703, 10, -4 }, { -57205, 10, -4 }, { 27626, 10, -4 }, { 6327, 10, -4 }, { 48922, 10, -4 }, { -116, 10, -3 }, { -1374, 10, -3 }, { -6911, 10, -4 }, { 7447, 10, -4 }, { -22621, 10, -4 }, { -2732, 10, -3 }, { -24927, 10, -4 }, { 9091, 10, -4 }, { -6775, 10, -4 }, { -29429, 10, -4 }, { -22793, 10, -4 }, { 26562, 10, -4 }, { -2443, 10, -4 }, { -12897, 10, -4 }, { 4089, 10, -4 }, { 25252, 10, -4 }, { -48879, 10, -4 }, { -38067, 10, -4 }, { 47484, 10, -4 }, { -45226, 10, -4 }, { 29965, 10, -4 }, { -10057, 10, -4 }, { -6497, 10, -3 }, { -61722, 10, -4 }, { -54158, 10, -4 }, { 38249, 10, -4 }, { 8, 10, -3 }, { 59182, 10, -4 }, { 44597, 10, -4 }, { 43696, 10, -4 } }, z { { 1706, 10, -4 }, { -14788, 10, -4 }, { -3613, 10, -4 }, { 1093, 10, -3 }, { 1802, 10, -4 }, { -4801, 10, -4 }, { -15228, 10, -4 }, { 10073, 10, -4 }, { 1387, 10, -4 }, { 2121, 10, -3 }, { 4764, 10, -4 }, { 13416, 10, -4 }, { -578, 10, -4 }, { -1897, 10, -4 }, { 3881, 10, -4 }, { 14607, 10, -4 }, { -2178, 10, -4 }, { 6704, 10, -4 }, { -5127, 10, -4 }, { 7403, 10, -4 }, { -11683, 10, -4 }, { 4162, 10, -4 }, { -4787, 10, -4 }, { -289, 10, -4 }, { 4844, 10, -4 }, { -1156, 10, -4 }, { 3153, 10, -4 }, { -4514, 10, -4 }, { -9052, 10, -4 }, { -6622, 10, -4 }, { -13948, 10, -4 }, { -9781, 10, -4 }, { -875, 10, -3 }, { 521, 10, -4 }, { 2842, 10, -3 }, { 2703, 10, -3 }, { 22073, 10, -4 }, { 16033, 10, -4 }, { -1242, 10, -3 }, { 23978, 10, -4 }, { 1676, 10, -3 }, { 17206, 10, -4 }, { 6385, 10, -4 }, { 12091, 10, -4 }, { -4512, 10, -4 }, { -15866, 10, -4 }, { -19933, 10, -4 }, { -9457, 10, -4 }, { 10035, 10, -4 }, { -713, 10, -4 }, { 7596, 10, -4 }, { 7327, 10, -4 }, { 9756, 10, -4 }, { -4023, 10, -4 }, { -8816, 10, -4 }, { -5596, 10, -4 }, { -19477, 10, -4 }, { -7822, 10, -4 }, { -20951, 10, -4 }, { -10957, 10, -4 }, { -19827, 10, -4 }, { -3421, 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 "0396574C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 967534, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66155, 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 { "10930396 42 17976789066801555450", "1100329 8 18339371863638569914", "12788726 201 17252588980517414659", "13140716 1 18122086418622669656", "13911987 19 18120394080769719046", "14294032 229 17905902726896789137", "15198563 99 17474108082519006421", "15439362 3 18410290337196387844", "15484559 13 18268994189491383143", "15664445 248 18125723387542902895", "15950262 2 15432044320968676174", "17899979 129 18409451358590904965", "17980427 26 17242427616481940040", "18681886 176 18267575827891634539", "20642791 105 17981874560907049872", "20775438 99 17843099640392923285", "21033648 144 18261685882099436145", "21304303 282 17623255653336520632", "21857420 4 17614837414188510133", "22033318 11 17050796742045773329", "22121540 332 17458888358962846388", "23559900 14 18269256986350979961", "238 59 18410579483068351547", "23929065 36 17406255007950821000", "24771293 8 18127968616842446682", "3380486 145 17402912019870571168", "376196 1 18114178640479949913", "44317340 157 18408322164929150461", "46194498 28 18263074415303937477", "59025328 239 17621581836336559407", "6004065 56 18338792312771724234", "6443956 14 18192998105946867670", "6677587 24 17611417031868926645", "7399639 24 18045523038602844003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62101, 10, -2 }, { 1011, 10, -2 }, { 807, 10, -2 }, { 133, 10, -2 }, { 1192, 10, -2 }, { 605, 10, -2 }, { 18, 10, -2 }, { -1292, 10, -2 }, { -459, 10, -2 }, { -544, 10, -2 }, { -255, 10, -2 }, { 85, 10, -2 }, { 8, 10, -2 }, { -31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1353435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3393, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 12, 10, 5, 14, 15, 11, 8, 4, 6, 9, 3, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.68", "10 0.21", "11 -0.16", "12 0.3", "13 -0.33", "14 0.48", "16 0.41", "17 -0.15", "18 0.28", "19 0.57", "2 -0.57", "20 -0.15", "21 0.26", "22 -0.14", "23 -0.15", "24 0.06", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "3 -0.36", "30 0.16", "31 0.16", "32 0.28", "4 -0.69", "44 0.15", "48 0.15", "5 -0.66", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 0.05", "7 -0.62", "8 0.16", "9 0.21" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 acceptor", "4 4 8 9 10 rings", "5 6 11 13 15 17 rings", "6 15 17 20 23 25 26 rings", "6 5 8 11 12 13 14 rings", "6 7 22 27 28 30 31 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }