PC-Compounds ::= { { id { id cid 70507882 }, 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 }, element { s, o, o, o, o, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 8, 9, 12, 15, 18, 15, 16, 8, 10, 12, 11, 16, 40, 11, 31, 10, 13, 14, 15, 32, 12, 33, 34, 35, 36, 37, 38, 39, 17, 19, 41, 42, 20, 43, 44, 21, 22, 23, 24, 25, 45, 26, 46, 27, 47, 28, 48, 29, 49, 29, 50, 30, 51, 30, 52, 53, 54 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 11, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 15, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 8, bottom 12, below 33, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 1967, 10, -4 }, { 752, 10, -4 }, { -37603, 10, -4 }, { -22904, 10, -4 }, { 41823, 10, -4 }, { -2895, 10, -4 }, { 28212, 10, -4 }, { 8192, 10, -4 }, { -15541, 10, -4 }, { -16129, 10, -4 }, { 16656, 10, -4 }, { 4032, 10, -4 }, { -17917, 10, -4 }, { -25134, 10, -4 }, { -25662, 10, -4 }, { 40012, 10, -4 }, { 50406, 10, -4 }, { -47716, 10, -4 }, { 63161, 10, -4 }, { -60164, 10, -4 }, { 64598, 10, -4 }, { 73539, 10, -4 }, { -69757, 10, -4 }, { -62142, 10, -4 }, { 76415, 10, -4 }, { 85356, 10, -4 }, { -8133, 10, -3 }, { -73713, 10, -4 }, { 86794, 10, -4 }, { -83307, 10, -4 }, { 11207, 10, -4 }, { -18441, 10, -4 }, { 19356, 10, -4 }, { -28247, 10, -4 }, { -11332, 10, -4 }, { -16313, 10, -4 }, { -2333, 10, -3 }, { -35527, 10, -4 }, { -24239, 10, -4 }, { 27758, 10, -4 }, { 46449, 10, -4 }, { 52502, 10, -4 }, { -4978, 10, -3 }, { -44191, 10, -4 }, { 56572, 10, -4 }, { 72536, 10, -4 }, { -68317, 10, -4 }, { -54731, 10, -4 }, { 77532, 10, -4 }, { 93436, 10, -4 }, { -88797, 10, -4 }, { -75252, 10, -4 }, { 95994, 10, -4 }, { -92316, 10, -4 } }, y { { 24922, 10, -4 }, { -18753, 10, -4 }, { -179, 10, -4 }, { 3674, 10, -4 }, { 15028, 10, -4 }, { 3246, 10, -4 }, { -3188, 10, -4 }, { 12757, 10, -4 }, { 2236, 10, -3 }, { 7284, 10, -4 }, { 1191, 10, -4 }, { -7464, 10, -4 }, { 31585, 10, -4 }, { 25982, 10, -4 }, { 3465, 10, -4 }, { 4229, 10, -4 }, { -2611, 10, -4 }, { -4096, 10, -4 }, { -5765, 10, -4 }, { -7788, 10, -4 }, { -17997, 10, -4 }, { 355, 10, -3 }, { 1939, 10, -4 }, { -20949, 10, -4 }, { -20915, 10, -4 }, { 633, 10, -4 }, { -1497, 10, -4 }, { -24385, 10, -4 }, { -116, 10, -2 }, { -14659, 10, -4 }, { 16888, 10, -4 }, { 1352, 10, -4 }, { 2057, 10, -4 }, { 30772, 10, -4 }, { 29226, 10, -4 }, { 42106, 10, -4 }, { 19928, 10, -4 }, { 24285, 10, -4 }, { 36532, 10, -4 }, { -12062, 10, -4 }, { -11796, 10, -4 }, { 4065, 10, -4 }, { 4177, 10, -4 }, { -12639, 10, -4 }, { -25324, 10, -4 }, { 13122, 10, -4 }, { 12231, 10, -4 }, { -28611, 10, -4 }, { -30437, 10, -4 }, { 7887, 10, -4 }, { 6077, 10, -4 }, { -34631, 10, -4 }, { -1387, 10, -3 }, { -17334, 10, -4 } }, z { { -11418, 10, -4 }, { -5756, 10, -4 }, { 3059, 10, -4 }, { 20458, 10, -4 }, { -1606, 10, -4 }, { 1973, 10, -4 }, { 3045, 10, -4 }, { 755, 10, -4 }, { -5602, 10, -4 }, { -2331, 10, -4 }, { -4738, 10, -4 }, { -2885, 10, -4 }, { 6431, 10, -4 }, { -16956, 10, -4 }, { 8539, 10, -4 }, { 3965, 10, -4 }, { 12627, 10, -4 }, { 12397, 10, -4 }, { 5269, 10, -4 }, { 4876, 10, -4 }, { -1279, 10, -4 }, { 5003, 10, -4 }, { 206, 10, -3 }, { 702, 10, -4 }, { -8094, 10, -4 }, { -1811, 10, -4 }, { -4931, 10, -4 }, { -6288, 10, -4 }, { -8359, 10, -4 }, { -9104, 10, -4 }, { 10429, 10, -4 }, { -11288, 10, -4 }, { -15346, 10, -4 }, { 10008, 10, -4 }, { 14864, 10, -4 }, { 3787, 10, -4 }, { -25915, 10, -4 }, { -13918, 10, -4 }, { -19795, 10, -4 }, { 7996, 10, -4 }, { 17128, 10, -4 }, { 21083, 10, -4 }, { 19302, 10, -4 }, { 1831, 10, -3 }, { -1157, 10, -4 }, { 1005, 10, -3 }, { 5238, 10, -4 }, { 2818, 10, -4 }, { -13196, 10, -4 }, { -2023, 10, -4 }, { -713, 10, -3 }, { -9543, 10, -4 }, { -13666, 10, -4 }, { -14549, 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 "0433DD6A00000001" }, { 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 { 797154, 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 { 49405, 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 15123505934612584290", "10050765 1 18123188996023956530", "10076449 9 17894629258157077453", "10904742 90 9655580708006722249", "11135609 99 17702660111848354799", "11315181 36 15430047547396245272", "11408170 108 18202290173867894719", "11497681 19 18343864407176601942", "11672396 167 17750788854159093626", "12013929 27 17974839882015326431", "12664476 115 18334856135319441824", "13383668 1 18341044134050411398", "13811026 1 18335421296109745867", "14068700 675 18409732876464384925", "14117953 113 18335420171298098735", "14150022 121 17560527205471612441", "1454969 45 18334858311902438426", "15131766 46 15838709781823049664", "15183329 4 14851596683626058835", "15198563 99 17313374605181932109", "15301273 46 18272367564084209298", "15461852 350 18334859398328522581", "15849732 13 18411417332055679430", "16728433 281 14780645138409957639", "16993089 31 17845946113216116606", "18603816 31 17846209004096495991", "19301679 30 16629696024942191294", "20105231 36 17845943940727633534", "21150785 3 14923944548543945358", "21267235 1 18410013230538429716", "21424621 283 9079125457387561119", "21583282 1 17679031636351679884", "22224240 67 17989485238217826586", "23389318 12 18187653535381815580", "23559900 14 16661216977909544941", "23569917 315 18271814552986967439", "249057 3 15719397256159666767", "255183 451 18335140908214208540", "3633792 109 16298387967944707820", "3711267 37 11242244109712724943", "4339292 15 18334288744016259226", "504579 68 16950287304030715518", "5969126 39 18259980466676925173", "6081469 158 18412542124493663293", "9689198 14 7997976786492506963", "9896288 288 17773603719791587641", "9953998 17 12535349017891770287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5878, 10, -1 }, { 2781, 10, -2 }, { 268, 10, -2 }, { 118, 10, -2 }, { 14, 10, 0 }, { 118, 10, -2 }, { 11, 10, -2 }, { -2069, 10, -2 }, { -358, 10, -2 }, { -21, 10, -1 }, { -89, 10, -2 }, { -45, 10, -2 }, { 25, 10, -2 }, { 34, 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 { 1245312, 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 { 3305, 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, 148, 24, 4, 31, 114, 38, 168, 80, 109, 47, 32, 27, 46, 110, 8, 160, 156, 69, 41, 141, 88, 104, 34, 71, 2, 149, 147, 83, 130, 53, 26, 162, 29, 139, 68, 42, 144, 125, 151, 14, 60, 128, 78, 158, 108, 58, 145, 49, 123, 43, 51, 89, 16, 112, 12, 77, 121, 40, 65, 39, 161, 154, 72, 166, 101, 81, 73, 131, 87, 94, 111, 22, 21, 135, 3, 150, 35, 33, 97, 30, 118, 86, 157, 122, 100, 5, 132, 136, 107, 61, 133, 143, 82, 79, 20, 146, 75, 84, 142, 67, 164, 152, 28, 11, 103, 93, 45, 62, 52, 138, 48, 91, 99, 140, 23, 116, 66, 59, 85, 124, 9, 106, 102, 64, 13, 37, 25, 155, 153, 120, 92, 159, 165, 36, 167, 96, 98, 44, 119, 95, 18, 76, 15, 6, 126, 127, 54, 113, 63, 163, 70, 57, 50, 115, 55, 19, 137, 90, 105, 56, 10, 134, 117, 17, 129, 7, 74 } } } } }, 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 { "39", "1 -0.45", "10 0.36", "11 0.28", "12 0.58", "15 0.66", "16 0.57", "17 0.2", "18 0.42", "19 -0.14", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.43", "30 -0.15", "4 -0.57", "40 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.59", "7 -0.65", "8 0.44", "9 0.23" } }, { 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 { 88, 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 { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 9 13 14 hydrophobe", "4 6 8 11 12 rings", "6 19 21 22 25 26 29 rings", "6 20 23 24 27 28 30 rings", "7 1 6 8 9 10 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }