PC-Compounds ::= { { id { id cid 71551199 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 6, 11, 30, 8, 9, 31, 13, 41, 42, 19, 20, 43, 7, 9, 10, 8, 26, 27, 28, 29, 13, 14, 12, 32, 33, 15, 34, 35, 17, 18, 36, 16, 19, 20, 22, 21, 37, 21, 38, 39, 23, 40, 24, 44, 25, 45, 25, 46, 47 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 9, below 10, 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 }, conformers { { x { { 32873, 10, -4 }, { 12759, 10, -4 }, { 45378, 10, -4 }, { -784, 10, -4 }, { -29582, 10, -4 }, { 21973, 10, -4 }, { 29172, 10, -4 }, { 42922, 10, -4 }, { 33672, 10, -4 }, { 1473, 10, -3 }, { 6789, 10, -4 }, { -6431, 10, -4 }, { 3849, 10, -4 }, { 1917, 10, -3 }, { -16525, 10, -4 }, { -24509, 10, -4 }, { -2594, 10, -4 }, { 12728, 10, -4 }, { -19871, 10, -4 }, { -32611, 10, -4 }, { 1846, 10, -4 }, { -25625, 10, -4 }, { -41808, 10, -4 }, { -34782, 10, -4 }, { -42739, 10, -4 }, { 24338, 10, -4 }, { 30397, 10, -4 }, { 43032, 10, -4 }, { 50663, 10, -4 }, { 17403, 10, -4 }, { 54592, 10, -4 }, { 1331, 10, -3 }, { 4696, 10, -4 }, { -10394, 10, -4 }, { -4406, 10, -4 }, { 27599, 10, -4 }, { -11096, 10, -4 }, { 16182, 10, -4 }, { -1622, 10, -3 }, { -3177, 10, -4 }, { -8813, 10, -4 }, { 2811, 10, -4 }, { -33899, 10, -4 }, { -19491, 10, -4 }, { -48001, 10, -4 }, { -35674, 10, -4 }, { -49779, 10, -4 } }, y { { -942, 10, -3 }, { -16236, 10, -4 }, { -4023, 10, -4 }, { 1877, 10, -4 }, { -1742, 10, -3 }, { -5099, 10, -4 }, { -6782, 10, -4 }, { -849, 10, -4 }, { -6653, 10, -4 }, { 8305, 10, -4 }, { -15263, 10, -4 }, { -23112, 10, -4 }, { 1125, 10, -3 }, { 17681, 10, -4 }, { -18482, 10, -4 }, { -6746, 10, -4 }, { 23571, 10, -4 }, { 30004, 10, -4 }, { -24832, 10, -4 }, { -6316, 10, -4 }, { 3295, 10, -3 }, { 3584, 10, -4 }, { 3969, 10, -4 }, { 13937, 10, -4 }, { 14106, 10, -4 }, { -2081, 10, -4 }, { -17437, 10, -4 }, { 10036, 10, -4 }, { -5307, 10, -4 }, { -25235, 10, -4 }, { -3989, 10, -4 }, { -19829, 10, -4 }, { -5049, 10, -4 }, { -22187, 10, -4 }, { -33801, 10, -4 }, { 15933, 10, -4 }, { 25987, 10, -4 }, { 37312, 10, -4 }, { -33944, 10, -4 }, { 42539, 10, -4 }, { 4165, 10, -4 }, { -7562, 10, -4 }, { -19748, 10, -4 }, { 3613, 10, -4 }, { 4113, 10, -4 }, { 21938, 10, -4 }, { 22249, 10, -4 } }, z { { 18955, 10, -4 }, { -247, 10, -4 }, { -29, 10, -4 }, { -19357, 10, -4 }, { -1364, 10, -3 }, { -2658, 10, -4 }, { -16258, 10, -4 }, { -1381, 10, -3 }, { 707, 10, -3 }, { -165, 10, -3 }, { 13029, 10, -4 }, { 14019, 10, -4 }, { -9863, 10, -4 }, { 7675, 10, -4 }, { 428, 10, -3 }, { 5283, 10, -4 }, { -8754, 10, -4 }, { 8784, 10, -4 }, { -7458, 10, -4 }, { -6084, 10, -4 }, { 571, 10, -4 }, { 148, 10, -2 }, { -8418, 10, -4 }, { 12598, 10, -4 }, { 1159, 10, -4 }, { -24863, 10, -4 }, { -18671, 10, -4 }, { -14922, 10, -4 }, { -20105, 10, -4 }, { -1382, 10, -4 }, { 423, 10, -3 }, { 20538, 10, -4 }, { 16343, 10, -4 }, { 24209, 10, -4 }, { 12521, 10, -4 }, { 14271, 10, -4 }, { -15082, 10, -4 }, { 16038, 10, -4 }, { -11988, 10, -4 }, { 1441, 10, -4 }, { -25074, 10, -4 }, { -19513, 10, -4 }, { -22476, 10, -4 }, { 23765, 10, -4 }, { -17323, 10, -4 }, { 19898, 10, -4 }, { -354, 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 "0443C8DF00000001" }, { 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 { 720465, 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 { 60992, 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 { "104564 63 18046351833667190481", "10759866 29 17386296380925166470", "11370993 70 17060332998632598239", "12011746 2 18341333288559781749", "12107698 1 18270119157638001631", "12422481 6 17540537912068741601", "12553582 1 18409453557159771560", "12596599 1 18202283614824397419", "12633257 1 18341328911824537801", "12788726 201 18265341616506784140", "13132413 78 18335434472990464020", "13140716 1 18336548308254908168", "14081887 123 18127963127315228944", "14223421 5 17979639266336184293", "14713325 29 15510863005242669436", "14955137 171 18195836040401177555", "16752209 62 18189898604327814836", "16945 1 18343306937532358746", "17492 89 18056476381581017487", "18981168 100 17534633895193378971", "192875 21 18060412543409313101", "20600515 1 18336847324273818292", "20691752 17 17749940180408312072", "20905425 154 17838057370199062031", "21033648 29 16773789286155362739", "23419403 2 17336409476366830457", "23493267 7 14924490975568346711", "23557571 272 17417234559398819227", "23559900 14 17988357177947786929", "2818148 4 17320181844513882243", "350125 39 18043548294223636755", "392239 28 18118935115244830736", "70251023 43 17832162879847461098", "7226269 152 18261112963716285368", "7832392 63 18413108364033525691", "81228 2 18195546813029713060", "9709674 26 18123466348217029047", "9981440 41 17405134613901752209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48869, 10, -2 }, { 736, 10, -2 }, { 308, 10, -2 }, { 163, 10, -2 }, { 14, 10, -2 }, { 149, 10, -2 }, { -2, 10, -2 }, { -56, 10, -2 }, { -73, 10, -2 }, { -57, 10, -2 }, { 49, 10, -2 }, { 3, 10, -1 }, { -32, 10, -2 }, { -41, 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 { 1080613, 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 { 2633, 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, 112, 89, 93, 35, 116, 25, 173, 139, 171, 128, 36, 51, 68, 92, 74, 146, 154, 166, 117, 39, 76, 60, 174, 5, 151, 120, 96, 172, 124, 107, 65, 167, 122, 161, 109, 23, 165, 121, 153, 155, 34, 138, 71, 176, 77, 55, 133, 126, 43, 63, 125, 105, 152, 162, 108, 48, 64, 170, 62, 54, 97, 134, 26, 57, 69, 135, 164, 13, 85, 72, 160, 157, 101, 103, 17, 115, 177, 169, 163, 145, 70, 86, 41, 91, 102, 90, 111, 61, 175, 21, 129, 141, 42, 178, 106, 83, 40, 9, 148, 113, 104, 79, 140, 75, 136, 110, 53, 98, 18, 80, 87, 78, 114, 82, 158, 50, 149, 37, 88, 6, 127, 118, 130, 15, 131, 84, 16, 29, 150, 81, 179, 132, 4, 59, 95, 11, 123, 52, 30, 99, 2, 100, 31, 143, 12, 19, 94, 38, 66, 27, 168, 24, 14, 67, 156, 119, 33, 159, 147, 142, 3, 22, 137, 49, 73, 28, 44, 7, 45, 144, 47, 56, 46, 58, 20, 10, 32, 8 } } } } }, 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 { "37", "1 -0.57", "10 -0.14", "11 0.27", "12 0.18", "13 0.1", "14 -0.15", "15 -0.18", "17 -0.15", "18 -0.15", "19 -0.3", "2 -0.9", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.73", "30 0.36", "31 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.4", "42 0.4", "43 0.27", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.03", "6 0.47", "8 0.3", "9 0.57" } }, { 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 { 58, 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 { "12", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "5 3 6 7 8 9 rings", "5 5 15 16 19 20 rings", "6 10 13 14 17 18 21 rings", "6 16 20 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 2 } } }