PC-Compounds ::= { { id { id cid 60698831 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 9, 10, 6, 8, 21, 34, 21, 9, 11, 7, 12, 14, 16, 9, 22, 23, 11, 17, 18, 13, 24, 15, 21, 15, 25, 26, 29, 30, 31, 19, 27, 20, 28, 20, 32, 33 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -22799, 10, -4 }, { 494, 10, -3 }, { 63141, 10, -4 }, { 49428, 10, -4 }, { -24352, 10, -4 }, { 17678, 10, -4 }, { 20765, 10, -4 }, { -1486, 10, -4 }, { -16034, 10, -4 }, { -38373, 10, -4 }, { -37206, 10, -4 }, { 27627, 10, -4 }, { 40664, 10, -4 }, { 33802, 10, -4 }, { 43751, 10, -4 }, { 10243, 10, -4 }, { -50732, 10, -4 }, { -48837, 10, -4 }, { -62085, 10, -4 }, { -61172, 10, -4 }, { 51037, 10, -4 }, { 222, 10, -4 }, { 285, 10, -3 }, { 25184, 10, -4 }, { 36366, 10, -4 }, { 53764, 10, -4 }, { -51521, 10, -4 }, { -48238, 10, -4 }, { 1436, 10, -3 }, { 5574, 10, -4 }, { 2549, 10, -4 }, { -7175, 10, -3 }, { -70111, 10, -4 }, { 70064, 10, -4 } }, y { { -3237, 10, -4 }, { 648, 10, -4 }, { 6416, 10, -4 }, { 24258, 10, -4 }, { 10435, 10, -4 }, { -3468, 10, -4 }, { -17046, 10, -4 }, { 8765, 10, -4 }, { 6098, 10, -4 }, { -1508, 10, -4 }, { 6152, 10, -4 }, { 6085, 10, -4 }, { 206, 10, -3 }, { -2107, 10, -3 }, { -11518, 10, -4 }, { -2741, 10, -3 }, { -6566, 10, -4 }, { 883, 10, -3 }, { -3769, 10, -4 }, { 3827, 10, -4 }, { 12018, 10, -4 }, { 19277, 10, -4 }, { 7126, 10, -4 }, { 16654, 10, -4 }, { -3161, 10, -3 }, { -1509, 10, -3 }, { -12504, 10, -4 }, { 14754, 10, -4 }, { -37554, 10, -4 }, { -26097, 10, -4 }, { -26696, 10, -4 }, { -7589, 10, -4 }, { 59, 10, -2 }, { 13213, 10, -4 } }, z { { 14934, 10, -4 }, { -7502, 10, -4 }, { 5218, 10, -4 }, { 2012, 10, -4 }, { -6881, 10, -4 }, { -4664, 10, -4 }, { -3842, 10, -4 }, { 2311, 10, -4 }, { 2299, 10, -4 }, { 7737, 10, -4 }, { -39, 10, -2 }, { -2583, 10, -4 }, { 317, 10, -4 }, { -939, 10, -4 }, { 1139, 10, -4 }, { -6034, 10, -4 }, { 12078, 10, -4 }, { -11443, 10, -4 }, { 4431, 10, -4 }, { -7181, 10, -4 }, { 2494, 10, -4 }, { -309, 10, -4 }, { 12268, 10, -4 }, { -332, 10, -3 }, { -258, 10, -4 }, { 3375, 10, -4 }, { 21133, 10, -4 }, { -20529, 10, -4 }, { -5704, 10, -4 }, { -15852, 10, -4 }, { 1723, 10, -4 }, { 7614, 10, -4 }, { -13, 10, -1 }, { 6671, 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 "039E30CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 596821, 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 { 40727, 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 { "10 15 18260541269494760568", "10090160 65 18413386540459307860", "10447042 23 18341890766587581239", "10835480 77 18335976476932039717", "10912923 1 17561084679130116627", "11287383 113 18259985976676496497", "12236239 1 17203612570977460521", "12516196 113 18412826889347056225", "12596602 18 17561369474280252891", "12616971 3 17846206731404083606", "12916748 109 14692571009728570858", "13073987 5 18338522941714278921", "13402501 40 18260266352015011361", "13533116 47 17917712357704570098", "13631057 29 17702089469381809199", "14341114 328 17561366166902155703", "14386348 63 18187089438318775979", "14528608 73 18201719556922498540", "146900 427 17988924483039893864", "14840074 17 17846779615859804429", "14848160 23 18113337496635643947", "15183329 4 12468355743434133955", "15375358 24 18187368709713558691", "15961568 22 17023193759779614852", "16079462 125 18040986337446550293", "17844677 252 18341619157161558845", "19377110 9 17846781775879909027", "19489759 90 16877942737584557873", "200 152 18201155469245660457", "204376 136 18343023319794423750", "20645477 70 18339361855558045086", "21033650 10 15793146844021132765", "21065198 48 17845942818490565433", "21623969 137 18411425016089807875", "22079108 93 18131347548864900280", "22224240 67 18341326777905955298", "23035841 295 15339122333777961733", "23402539 116 17168141252360855853", "23557571 272 17458625566877387149", "23559900 14 17749399109255926790", "239999 70 18271249322584551878", "3004659 81 16081379543961310422", "335352 9 18342177770468895494", "33824 294 18409730625774602918", "3545911 37 18409169922146606076", "42630746 31 18342740706920275182", "4325135 7 18273212006183609077", "4340502 62 18411981377663409550", "474229 33 18413108381155437502", "5104073 3 18263084318812934513", "5283173 99 17896033261439043173", "542803 24 16774079561841393761", "5486654 2 18272375308231971268" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41343, 10, -2 }, { 1565, 10, -2 }, { 192, 10, -2 }, { 104, 10, -2 }, { 447, 10, -2 }, { 77, 10, -2 }, { 15, 10, -2 }, { -349, 10, -2 }, { 98, 10, -2 }, { -29, 10, -1 }, { -24, 10, -2 }, { 118, 10, -2 }, { 5, 10, -2 }, { 123, 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 { 892143, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2289, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 62, 166, 104, 133, 155, 145, 15, 20, 164, 36, 142, 67, 39, 87, 146, 25, 162, 135, 98, 112, 161, 58, 117, 118, 75, 157, 88, 48, 159, 44, 106, 52, 89, 113, 156, 22, 23, 45, 107, 70, 101, 81, 167, 111, 35, 160, 27, 84, 126, 43, 120, 69, 96, 4, 83, 141, 79, 131, 137, 66, 28, 121, 86, 151, 97, 51, 128, 99, 132, 124, 55, 153, 165, 122, 168, 60, 80, 127, 102, 152, 154, 136, 169, 129, 92, 46, 65, 163, 93, 56, 125, 5, 12, 72, 91, 130, 38, 138, 143, 8, 100, 41, 34, 144, 85, 49, 105, 119, 103, 10, 108, 42, 76, 16, 50, 33, 150, 14, 134, 114, 63, 3, 31, 29, 24, 95, 26, 71, 68, 74, 6, 158, 2, 90, 147, 78, 21, 116, 18, 19, 82, 123, 30, 149, 9, 140, 94, 47, 40, 53, 37, 139, 109, 73, 110, 57, 64, 115, 59, 54, 77, 13, 148, 61, 32, 17, 7, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 0.04", "11 0.23", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.63", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.65", "32 0.15", "33 0.15", "34 0.5", "4 -0.57", "5 -0.57", "6 0.08", "7 -0.14", "8 0.46", "9 0.2" } }, { 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 { 4, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 21 anion", "5 1 5 9 10 11 rings", "6 10 11 17 18 19 20 rings", "6 6 7 12 13 14 15 rings" } } }, count { heavy-atom 21, 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 3 } } }