PC-Compounds ::= { { id { id cid 71187679 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 4, 6, 7, 31, 9, 10, 11, 16, 8, 9, 12, 8, 13, 9, 15, 17, 18, 19, 20, 21, 22, 23, 24, 14, 25, 14, 26, 27, 28, 29, 30 }, order { single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 9, bottom 15, below 17, 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 }, conformers { { x { { 25519, 10, -4 }, { -37518, 10, -4 }, { -33154, 10, -4 }, { 28432, 10, -4 }, { -10031, 10, -4 }, { 14043, 10, -4 }, { -2407, 10, -3 }, { 1727, 10, -4 }, { -22871, 10, -4 }, { 28983, 10, -4 }, { 41542, 10, -4 }, { -9476, 10, -4 }, { 14597, 10, -4 }, { 2838, 10, -4 }, { -20561, 10, -4 }, { 20667, 10, -4 }, { -17895, 10, -4 }, { 1457, 10, -4 }, { 36616, 10, -4 }, { 31247, 10, -4 }, { 19458, 10, -4 }, { 49733, 10, -4 }, { 44132, 10, -4 }, { 40863, 10, -4 }, { -18523, 10, -4 }, { 24162, 10, -4 }, { 3274, 10, -4 }, { -26661, 10, -4 }, { -10045, 10, -4 }, { -22562, 10, -4 }, { -43131, 10, -4 } }, y { { -667, 10, -4 }, { 18345, 10, -4 }, { -7446, 10, -4 }, { 11061, 10, -4 }, { -7683, 10, -4 }, { -7319, 10, -4 }, { 14291, 10, -4 }, { -862, 10, -4 }, { -95, 10, -3 }, { 23058, 10, -4 }, { 9072, 10, -4 }, { -20964, 10, -4 }, { -206, 10, -2 }, { -27422, 10, -4 }, { 18087, 10, -4 }, { 12943, 10, -4 }, { 1962, 10, -3 }, { 9392, 10, -4 }, { 21628, 10, -4 }, { 32256, 10, -4 }, { 24392, 10, -4 }, { 7016, 10, -4 }, { 17884, 10, -4 }, { 423, 10, -4 }, { -26432, 10, -4 }, { -2568, 10, -3 }, { -37759, 10, -4 }, { 12475, 10, -4 }, { 16138, 10, -4 }, { 28712, 10, -4 }, { 14121, 10, -4 } }, z { { -621, 10, -3 }, { -2429, 10, -4 }, { -5113, 10, -4 }, { 1378, 10, -4 }, { -1144, 10, -4 }, { -3165, 10, -4 }, { -132, 10, -4 }, { -4271, 10, -4 }, { -2295, 10, -4 }, { -7956, 10, -4 }, { 8831, 10, -4 }, { 3088, 10, -4 }, { 1067, 10, -4 }, { 4191, 10, -4 }, { 1416, 10, -3 }, { 8919, 10, -4 }, { -7401, 10, -4 }, { -7809, 10, -4 }, { -15686, 10, -4 }, { -2477, 10, -4 }, { -13181, 10, -4 }, { 1852, 10, -4 }, { 14779, 10, -4 }, { 15518, 10, -4 }, { 5615, 10, -4 }, { 1955, 10, -4 }, { 7497, 10, -4 }, { 21332, 10, -4 }, { 16453, 10, -4 }, { 15917, 10, -4 }, { 4298, 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 "043E3CDF00000001" }, { 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 { 408751, 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 { 30456, 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 { "12251169 10 18115015429052830320", "12403259 327 16081098055994748289", "13380535 76 18337667615661569542", "13583140 156 16805876402776512385", "13764800 53 18264219182205597746", "14787075 74 18196935689689491647", "15775835 57 18340492157922222061", "16945 1 18264779920177294262", "17357990 137 17196307222475284659", "18186145 218 18270691869713989300", "20449540 30 18342177756903848969", "20510252 161 18050013482360459234", "20671657 1 18124599682322059270", "21524375 3 18412259562515875358", "21639500 275 18119518848070106629", "21665062 11 17330854425922469673", "22854114 111 18265620883637760977", "23402539 116 18197202844633515983", "23557571 272 17560799986811308221", "23559900 14 18270135556671964158", "2748010 2 18335717008834847671", "305870 269 18335979779423831714", "3071541 12 18266743489363132054", "3071541 236 18115864285925559986", "352729 6 18192434297322325198", "4175511 71 17333101827568311075", "474 4 18336267859875789609", "526903 126 18272087227374396857", "6333272 397 18335140946287755542", "7364860 26 18198059166797228350", "81228 2 17974585880741055722", "84936 182 18199743661396916296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29109, 10, -2 }, { 608, 10, -2 }, { 291, 10, -2 }, { 92, 10, -2 }, { 158, 10, -2 }, { 73, 10, -2 }, { -19, 10, -2 }, { -451, 10, -2 }, { -18, 10, -2 }, { -14, 10, -2 }, { -34, 10, -2 }, { 8, 10, -2 }, { -34, 10, -2 }, { -42, 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 { 592632, 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 { 1707, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 147, 42, 142, 181, 182, 191, 180, 80, 68, 189, 197, 51, 96, 183, 165, 187, 52, 62, 23, 159, 90, 176, 179, 58, 84, 195, 202, 63, 156, 119, 171, 122, 175, 150, 178, 164, 29, 137, 145, 49, 190, 25, 57, 140, 204, 50, 193, 152, 116, 194, 110, 48, 93, 87, 108, 115, 144, 13, 132, 163, 149, 146, 120, 133, 131, 130, 141, 105, 36, 86, 111, 61, 136, 186, 89, 134, 201, 127, 153, 154, 55, 139, 118, 158, 77, 113, 44, 198, 200, 151, 14, 161, 4, 125, 24, 10, 138, 66, 199, 75, 65, 95, 106, 74, 72, 59, 83, 128, 19, 91, 124, 114, 41, 192, 185, 47, 102, 160, 81, 103, 188, 169, 16, 203, 104, 184, 46, 15, 148, 76, 101, 170, 167, 30, 177, 112, 100, 135, 39, 174, 73, 126, 71, 168, 31, 17, 155, 143, 9, 172, 6, 121, 196, 40, 82, 26, 157, 67, 32, 79, 88, 94, 92, 54, 99, 35, 3, 37, 69, 34, 123, 28, 20, 45, 38, 78, 109, 5, 129, 85, 60, 56, 18, 98, 64, 117, 107, 12, 166, 11, 162, 33, 97, 70, 53, 8, 7, 21, 43, 173, 27, 2, 22 } } } } }, 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 { "17", "1 -0.36", "12 -0.15", "13 -0.15", "14 -0.15", "18 0.15", "2 -0.68", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "31 0.4", "4 0.28", "5 0.09", "6 0.08", "7 0.34", "8 -0.15", "9 0.42" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "3 4 10 11 hydrophobe", "6 5 6 8 12 13 14 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }