PC-Compounds ::= { { id { id cid 645818 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 13, 13, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 18, 21, 11, 22, 10, 14, 7, 12, 23, 14, 15, 29, 8, 11, 10, 13, 10, 12, 14, 16, 24, 17, 25, 18, 26, 27, 17, 28, 30, 19, 20, 31, 21, 32, 33, 34, 35, 36 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 54513, 10, -4 }, { -50944, 10, -4 }, { 3158, 10, -4 }, { 17119, 10, -4 }, { -23574, 10, -4 }, { 20529, 10, -4 }, { -28396, 10, -4 }, { -19465, 10, -4 }, { -798, 10, -4 }, { -4973, 10, -4 }, { -41999, 10, -4 }, { -10271, 10, -4 }, { -2407, 10, -3 }, { 13046, 10, -4 }, { 34455, 10, -4 }, { -46605, 10, -4 }, { -37669, 10, -4 }, { 43593, 10, -4 }, { 44396, 10, -4 }, { 54318, 10, -4 }, { 60587, 10, -4 }, { -5695, 10, -3 }, { -29952, 10, -4 }, { -8174, 10, -4 }, { -17275, 10, -4 }, { 36234, 10, -4 }, { 36208, 10, -4 }, { -57176, 10, -4 }, { 16224, 10, -4 }, { -41319, 10, -4 }, { 38277, 10, -4 }, { 56736, 10, -4 }, { 68444, 10, -4 }, { -49341, 10, -4 }, { -63532, 10, -4 }, { -62948, 10, -4 } }, y { { -8885, 10, -4 }, { -8814, 10, -4 }, { 14434, 10, -4 }, { -22932, 10, -4 }, { -14865, 10, -4 }, { -5488, 10, -4 }, { -1793, 10, -4 }, { 8697, 10, -4 }, { -8611, 10, -4 }, { 5623, 10, -4 }, { 1088, 10, -4 }, { -17674, 10, -4 }, { 21816, 10, -4 }, { -13173, 10, -4 }, { -8065, 10, -4 }, { 14195, 10, -4 }, { 24518, 10, -4 }, { -34, 10, -3 }, { 13194, 10, -4 }, { 16776, 10, -4 }, { 573, 10, -3 }, { -15431, 10, -4 }, { -22417, 10, -4 }, { -28231, 10, -4 }, { 2999, 10, -3 }, { -18863, 10, -4 }, { -5005, 10, -4 }, { 16442, 10, -4 }, { 2335, 10, -4 }, { 34694, 10, -4 }, { 20297, 10, -4 }, { 26937, 10, -4 }, { 5545, 10, -4 }, { -20059, 10, -4 }, { -23275, 10, -4 }, { -8388, 10, -4 } }, z { { -5419, 10, -4 }, { -6503, 10, -4 }, { 4733, 10, -4 }, { -4454, 10, -4 }, { -3573, 10, -4 }, { 10629, 10, -4 }, { -2226, 10, -4 }, { 668, 10, -4 }, { 627, 10, -4 }, { 2239, 10, -4 }, { -3708, 10, -4 }, { -2121, 10, -4 }, { 206, 10, -3 }, { 1866, 10, -4 }, { 13513, 10, -4 }, { -2323, 10, -4 }, { 553, 10, -4 }, { 4445, 10, -4 }, { 2958, 10, -4 }, { -6619, 10, -4 }, { -11952, 10, -4 }, { 4606, 10, -4 }, { -5701, 10, -4 }, { -3419, 10, -4 }, { 4295, 10, -4 }, { 12921, 10, -4 }, { 2389, 10, -3 }, { -3478, 10, -4 }, { 15466, 10, -4 }, { 1618, 10, -4 }, { 837, 10, -3 }, { -9453, 10, -4 }, { -19373, 10, -4 }, { 10969, 10, -4 }, { 77, 10, -3 }, { 10458, 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 "0009DABA00000001" }, { 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 { 648544, 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 { 45695, 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 { "10498660 4 18341613698869951464", "10591671 39 18335428996828066446", "10670039 82 18409169879503375684", "10730089 173 18412263935072111980", "10906281 52 18128817435772366589", "11488393 25 17201936833631941878", "11796584 16 9583520919119134836", "12107183 9 17613988599986080040", "12236239 1 18113336401571886198", "12390115 104 18059864905072350641", "12403259 415 17989479736385663968", "12596602 18 17603300453758742011", "12916748 109 18411419535911640970", "13533116 47 16660915583428098898", "14528608 73 18407759235896248956", "14787075 74 18407757045283495819", "14790565 3 18410576175711788456", "14840074 17 17385733508302412356", "15183329 4 17632303341638149640", "15196674 1 18411416181041055336", "15575132 122 18113615647134036517", "15961568 22 18187368705666921212", "17980427 23 18113625569114671021", "19784866 140 16200154261908654762", "20567600 234 15430327970137298948", "21267235 1 18340208587539528107", "221357 26 18202563999359670768", "2297311 6 18202568388631455401", "23366157 5 17975130937787167826", "23557571 272 18202289095207922558", "23559900 14 17912355438301569546", "245318 6 17460052879453238316", "3004659 81 18410576150943797762", "34797466 226 17846224409938184908", "350125 39 18411418423716039089", "4325135 7 18334576854094664231", "474 4 17603309280264616476", "5104073 3 18339635638221741251", "53794403 172 18046068417935760612", "542803 24 18186801361792578578", "543368 44 18261673770038421180", "54446538 1 18335419071860011692", "633830 44 18186237330040603418", "9862886 166 16878512353512054187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42903, 10, -2 }, { 1435, 10, -2 }, { 233, 10, -2 }, { 91, 10, -2 }, { 752, 10, -2 }, { 43, 10, -2 }, { 7, 10, -2 }, { 221, 10, -2 }, { -268, 10, -2 }, { -136, 10, -2 }, { -6, 10, -2 }, { 84, 10, -2 }, { -7, 10, -2 }, { -45, 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 { 921645, 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 { 2383, 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, 23, 17, 5, 43, 42, 33, 34, 9, 40, 41, 12, 27, 19, 7, 31, 36, 30, 11, 35, 38, 15, 13, 18, 26, 45, 10, 29, 28, 14, 16, 8, 37, 4, 20, 2, 24, 39, 21, 3, 6, 44, 32, 22, 25 } } } } }, 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 { "31", "1 -0.08", "10 0.47", "11 0.08", "12 -0.05", "13 -0.15", "14 0.62", "15 0.48", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.11", "22 0.28", "23 0.4", "24 0.15", "25 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.6", "6 -0.73", "7 0.1", "8 0.09", "9 0.03" } }, { 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 { 5, 10, 0 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "5 1 18 19 20 21 rings", "6 5 7 8 9 10 12 rings", "6 7 8 11 13 16 17 rings" } } }, count { heavy-atom 22, 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 7 } } }