PC-Compounds ::= { { id { id cid 60542072 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 13, 14, 17, 18, 12, 21, 24, 22, 25, 11, 12, 33, 15, 17, 9, 10, 11, 26, 10, 27, 28, 29, 30, 31, 32, 13, 34, 35, 15, 36, 37, 18, 17, 19, 20, 38, 21, 39, 23, 40, 22, 23, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, double, 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, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 50443, 10, -4 }, { 12532, 10, -4 }, { 30453, 10, -4 }, { -32439, 10, -4 }, { -47669, 10, -4 }, { 18168, 10, -4 }, { 156, 10, -2 }, { -4303, 10, -4 }, { -14298, 10, -4 }, { -3537, 10, -4 }, { 6065, 10, -4 }, { 29402, 10, -4 }, { 40785, 10, -4 }, { 39728, 10, -4 }, { 27944, 10, -4 }, { -7306, 10, -4 }, { 6726, 10, -4 }, { 28267, 10, -4 }, { -13219, 10, -4 }, { -1495, 10, -3 }, { -26777, 10, -4 }, { -3442, 10, -3 }, { -28506, 10, -4 }, { -23933, 10, -4 }, { -54758, 10, -4 }, { -7708, 10, -4 }, { -13583, 10, -4 }, { -24424, 10, -4 }, { -643, 10, -3 }, { 4404, 10, -4 }, { 2419, 10, -4 }, { 8773, 10, -4 }, { 18421, 10, -4 }, { 47156, 10, -4 }, { 37267, 10, -4 }, { 45698, 10, -4 }, { 36435, 10, -4 }, { 3669, 10, -3 }, { -688, 10, -3 }, { -10903, 10, -4 }, { -33811, 10, -4 }, { -30084, 10, -4 }, { -20076, 10, -4 }, { -15957, 10, -4 }, { -54967, 10, -4 }, { -50905, 10, -4 }, { -65135, 10, -4 } }, y { { 1595, 10, -4 }, { 29475, 10, -4 }, { -7414, 10, -4 }, { -2272, 10, -4 }, { 4228, 10, -4 }, { -20024, 10, -4 }, { 11669, 10, -4 }, { -29047, 10, -4 }, { -37002, 10, -4 }, { -44032, 10, -4 }, { -2116, 10, -3 }, { -13202, 10, -4 }, { -13626, 10, -4 }, { 12537, 10, -4 }, { 17392, 10, -4 }, { 13884, 10, -4 }, { 17263, 10, -4 }, { 27222, 10, -4 }, { 7362, 10, -4 }, { 17144, 10, -4 }, { 41, 10, -2 }, { 7359, 10, -4 }, { 13881, 10, -4 }, { -5244, 10, -4 }, { 7912, 10, -4 }, { -2423, 10, -3 }, { -37044, 10, -4 }, { -37531, 10, -4 }, { -49298, 10, -4 }, { -488, 10, -2 }, { -11114, 10, -4 }, { -25776, 10, -4 }, { -24539, 10, -4 }, { -2214, 10, -3 }, { -15008, 10, -4 }, { 21191, 10, -4 }, { 7572, 10, -4 }, { 33023, 10, -4 }, { 5055, 10, -4 }, { 21962, 10, -4 }, { 16659, 10, -4 }, { -10307, 10, -4 }, { 3872, 10, -4 }, { -12217, 10, -4 }, { 18779, 10, -4 }, { 2675, 10, -4 }, { 4679, 10, -4 } }, z { { 3263, 10, -4 }, { -11211, 10, -4 }, { -15967, 10, -4 }, { 20026, 10, -4 }, { -23, 10, -2 }, { -791, 10, -4 }, { 7277, 10, -4 }, { -1361, 10, -4 }, { -9234, 10, -4 }, { -1491, 10, -4 }, { -8611, 10, -4 }, { -5166, 10, -4 }, { 4756, 10, -4 }, { 12881, 10, -4 }, { 4897, 10, -4 }, { -1037, 10, -4 }, { -644, 10, -4 }, { -477, 10, -3 }, { 9782, 10, -4 }, { -1224, 10, -3 }, { 94, 10, -2 }, { -1803, 10, -4 }, { -12624, 10, -4 }, { 31083, 10, -4 }, { -14116, 10, -4 }, { 7713, 10, -4 }, { -2004, 10, -3 }, { -5424, 10, -4 }, { 7521, 10, -4 }, { -7103, 10, -4 }, { -10853, 10, -4 }, { -18183, 10, -4 }, { 8308, 10, -4 }, { 2167, 10, -4 }, { 15019, 10, -4 }, { 15972, 10, -4 }, { 22069, 10, -4 }, { -8267, 10, -4 }, { 18281, 10, -4 }, { -21089, 10, -4 }, { -21667, 10, -4 }, { 38596, 10, -4 }, { 35775, 10, -4 }, { 28311, 10, -4 }, { -15478, 10, -4 }, { -22931, 10, -4 }, { -12786, 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 "039BCC7800000002" }, { 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 { 702865, 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 { 35527, 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 { "10064457 181 18130242526804730912", "10190206 1 17107921254212316388", "104564 63 17765156463891269510", "1100329 8 18412256264160333646", "11578080 2 17555444390311385952", "12011746 2 18410857629777710532", "12156800 1 17552027031074057347", "12422481 6 18120400858660570811", "12596599 1 17632582604137173046", "12596602 18 16845282865109072416", "12788726 201 17258222298636652484", "13402501 40 18261671459076613812", "13583140 156 17894632565049897490", "1361 2 18410282589417575855", "16728300 4 17174867871337630722", "17138139 8 17485896904648296407", "17492 54 18263096456748968654", "19930381 70 18122618358342813143", "20645477 70 18334855043232021845", "20905425 154 17766567120167091830", "21033648 29 18270378547787810376", "21304304 249 18339347571177215930", "23558518 356 17829317335301017528", "23559900 14 17458636592243012868", "238 59 18337670811180314007", "3052486 1 18263930019896764862", "338550 245 18264765639753660543", "4340502 62 18201716297369387925", "463206 1 18200580501868380269", "5282274 181 18270135624505359818", "70251023 43 17335627401894114263", "9709674 26 17967816106403149977" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49462, 10, -2 }, { 869, 10, -2 }, { 429, 10, -2 }, { 175, 10, -2 }, { 106, 10, -2 }, { 473, 10, -2 }, { 125, 10, -2 }, { -266, 10, -2 }, { 14, 10, -2 }, { -54, 10, -2 }, { -166, 10, -2 }, { 153, 10, -2 }, { -2, 10, -2 }, { 69, 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 { 1010746, 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 { 29, 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 { 2, 53, 46, 50, 20, 26, 88, 15, 89, 108, 54, 80, 72, 92, 45, 56, 63, 17, 10, 65, 99, 69, 71, 105, 51, 9, 78, 103, 28, 43, 100, 60, 12, 40, 33, 44, 81, 104, 73, 61, 107, 75, 70, 101, 58, 66, 110, 42, 84, 29, 83, 102, 36, 74, 47, 90, 11, 23, 62, 106, 49, 39, 79, 76, 97, 68, 18, 25, 16, 37, 8, 93, 35, 6, 30, 96, 31, 14, 41, 55, 21, 5, 85, 48, 82, 32, 109, 1, 67, 34, 52, 95, 98, 38, 22, 27, 3, 4, 87, 59, 94, 24, 91, 57, 86, 64, 13, 77, 7, 19 } } } } }, 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 { "35", "1 -0.46", "10 -0.2", "11 0.4", "12 0.57", "13 0.29", "14 0.41", "15 0.05", "16 0.05", "17 0.33", "18 -0.11", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 0.28", "25 0.28", "26 0.1", "27 0.1", "28 0.1", "29 0.1", "3 -0.57", "30 0.1", "33 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.36", "6 -0.73", "7 -0.57", "8 -0.19", "9 -0.2" } }, { 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 { 106, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 2 7 15 17 18 rings", "6 16 19 20 21 22 23 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }