PC-Compounds ::= { { id { id cid 71314227 }, 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 }, element { br, s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 19, 20, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 11, 12, 15, 18, 39, 18, 19, 22, 43, 22, 11, 13, 15, 14, 19, 37, 14, 28, 13, 16, 17, 18, 29, 15, 30, 31, 32, 33, 34, 35, 36, 20, 21, 22, 38, 23, 24, 25, 26, 40, 27, 41, 27, 42, 44 }, order { single, single, single, double, single, single, double, double, single, single, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 9, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 18, bottom 12, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 11, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 19, top 21, bottom 22, below 38, 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 }, conformers { { x { { 11703, 10, -4 }, { -12014, 10, -4 }, { -25463, 10, -4 }, { -55852, 10, -4 }, { -55388, 10, -4 }, { 15143, 10, -4 }, { 46868, 10, -4 }, { 37041, 10, -4 }, { -28639, 10, -4 }, { 2238, 10, -4 }, { -17734, 10, -4 }, { -29198, 10, -4 }, { -34812, 10, -4 }, { -10314, 10, -4 }, { -22587, 10, -4 }, { -28234, 10, -4 }, { -3681, 10, -3 }, { -49619, 10, -4 }, { 14097, 10, -4 }, { 25889, 10, -4 }, { 31071, 10, -4 }, { 36948, 10, -4 }, { 25772, 10, -4 }, { 4142, 10, -3 }, { 30824, 10, -4 }, { 46473, 10, -4 }, { 41175, 10, -4 }, { -20766, 10, -4 }, { -31979, 10, -4 }, { -9339, 10, -4 }, { -22415, 10, -4 }, { -38206, 10, -4 }, { -23551, 10, -4 }, { -46896, 10, -4 }, { -37863, 10, -4 }, { -31772, 10, -4 }, { 2443, 10, -4 }, { 22566, 10, -4 }, { -65587, 10, -4 }, { 45636, 10, -4 }, { 26818, 10, -4 }, { 54499, 10, -4 }, { 53896, 10, -4 }, { 45101, 10, -4 } }, y { { 13423, 10, -4 }, { 10248, 10, -4 }, { -25169, 10, -4 }, { 6047, 10, -4 }, { -4478, 10, -4 }, { -12273, 10, -4 }, { -17879, 10, -4 }, { -29493, 10, -4 }, { -8804, 10, -4 }, { -15181, 10, -4 }, { -672, 10, -3 }, { 15318, 10, -4 }, { 2721, 10, -4 }, { -18226, 10, -4 }, { -19066, 10, -4 }, { 27083, 10, -4 }, { 19555, 10, -4 }, { 906, 10, -4 }, { -12417, 10, -4 }, { -9596, 10, -4 }, { 4538, 10, -4 }, { -20007, 10, -4 }, { 15464, 10, -4 }, { 6408, 10, -4 }, { 28261, 10, -4 }, { 19205, 10, -4 }, { 30132, 10, -4 }, { -8521, 10, -4 }, { 242, 10, -3 }, { -27201, 10, -4 }, { 24533, 10, -4 }, { 3013, 10, -3 }, { 35823, 10, -4 }, { 2305, 10, -3 }, { 11351, 10, -4 }, { 27845, 10, -4 }, { -15031, 10, -4 }, { -10815, 10, -4 }, { 4954, 10, -4 }, { -1842, 10, -4 }, { 36897, 10, -4 }, { 20672, 10, -4 }, { -24696, 10, -4 }, { 40097, 10, -4 } }, z { { -21227, 10, -4 }, { 8459, 10, -4 }, { -14033, 10, -4 }, { -13411, 10, -4 }, { 6803, 10, -4 }, { 17562, 10, -4 }, { -11961, 10, -4 }, { 4828, 10, -4 }, { 2674, 10, -4 }, { -1509, 10, -4 }, { 12245, 10, -4 }, { 3366, 10, -4 }, { -3573, 10, -4 }, { 5306, 10, -4 }, { -3987, 10, -4 }, { -6364, 10, -4 }, { 16, 10, -1 }, { -2528, 10, -4 }, { 5312, 10, -4 }, { -3982, 10, -4 }, { -1811, 10, -4 }, { -2906, 10, -4 }, { -8674, 10, -4 }, { 735, 10, -3 }, { -6374, 10, -4 }, { 9649, 10, -4 }, { 2787, 10, -4 }, { 22598, 10, -4 }, { -14185, 10, -4 }, { 11542, 10, -4 }, { -15296, 10, -4 }, { -974, 10, -3 }, { -169, 10, -3 }, { 13511, 10, -4 }, { 23186, 10, -4 }, { 21116, 10, -4 }, { -11677, 10, -4 }, { -14362, 10, -4 }, { -12914, 10, -4 }, { 13022, 10, -4 }, { -11623, 10, -4 }, { 16818, 10, -4 }, { -11344, 10, -4 }, { 4587, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04402B3300000001" }, { 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 { 730489, 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 { 80215, 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 { "10366900 7 16588317042131992353", "10498660 4 18199189657855064976", "11370993 70 18336541702785389952", "11421498 54 17482529181952707102", "12166972 35 18059577928020948658", "12467345 10 18412260648947240684", "12788726 201 16988577779293544529", "13224815 77 18261964032296394024", "13533116 47 18411422812655358765", "13583140 156 17968104066812106987", "13617811 41 18340192099350658737", "14251764 38 18412547608740152216", "14790565 3 18271534096444344569", "15238133 3 15647325308335663812", "15840311 113 18337962191174866733", "17349148 13 17774725255504767783", "17492 89 18411703218222960734", "20511986 3 18268410490365746837", "20691752 17 17675925400439572858", "20715895 44 18260818294363184469", "20739085 24 17749950089636765196", "21033648 144 18408039615402923063", "21033648 29 17240199902966156493", "21623110 236 18412268341851340161", "22149856 69 18265637497415463523", "22749437 52 18335706095491714448", "23227448 37 18335980977925409695", "23557571 272 18057609973705292775", "23559900 14 18342737416696043874", "46194498 28 18272942600366025246", "469060 322 17831041356637841779", "474 4 18114184185097820096", "508706 21 17822574902245325117", "5104073 3 18409455747867244129", "59755656 215 18408886252658255548", "6328613 192 18042975453514881844", "7832392 63 18409453548923193394", "9709674 26 18336833086383268074", "9981440 41 18048312538299525858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52026, 10, -2 }, { 1111, 10, -2 }, { 341, 10, -2 }, { 145, 10, -2 }, { 422, 10, -2 }, { 17, 10, -2 }, { 23, 10, -2 }, { 245, 10, -2 }, { 4, 10, -2 }, { -263, 10, -2 }, { 22, 10, -2 }, { 11, 10, -2 }, { 29, 10, -2 }, { -15, 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 { 1085186, 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 { 3008, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 89, 75, 52, 66, 141, 138, 71, 96, 125, 87, 129, 62, 102, 80, 106, 135, 91, 137, 68, 133, 38, 79, 44, 83, 115, 84, 116, 23, 47, 108, 139, 20, 27, 39, 131, 100, 130, 111, 58, 25, 107, 59, 70, 117, 6, 51, 132, 30, 122, 136, 56, 112, 110, 33, 60, 92, 124, 90, 15, 105, 37, 95, 127, 76, 121, 88, 57, 48, 93, 64, 81, 49, 43, 73, 65, 53, 21, 72, 46, 78, 11, 128, 120, 2, 3, 104, 54, 9, 69, 86, 50, 22, 67, 7, 8, 126, 61, 41, 94, 12, 35, 63, 28, 98, 123, 24, 36, 101, 85, 40, 134, 140, 45, 118, 77, 114, 97, 82, 55, 42, 4, 74, 16, 17, 113, 18, 119, 14, 10, 32, 29, 34, 5, 13, 19, 99, 26, 103, 31, 109 } } } } }, 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 { "32", "1 -0.11", "10 -0.65", "11 0.44", "12 0.23", "13 0.36", "14 0.28", "15 0.58", "18 0.66", "19 0.57", "2 -0.45", "20 0.27", "21 -0.14", "22 0.66", "23 0.11", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "37 0.37", "39 0.5", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "44 0.15", "5 -0.57", "6 -0.57", "7 -0.65", "8 -0.57", "9 -0.59" } }, { 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 { 68, 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 { "15", "1 1 hydrophobe", "1 10 donor", "1 20 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 12 16 17 hydrophobe", "3 4 5 18 anion", "3 7 8 22 anion", "4 9 11 14 15 rings", "6 21 23 24 25 26 27 rings", "7 2 9 11 12 13 14 15 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }