PC-Compounds ::= { { id { id cid 52120636 }, 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 }, element { cl, o, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 13, 15, 20, 11, 12, 14, 13, 16, 17, 7, 15, 20, 9, 10, 13, 29, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 38, 39, 18, 40, 41, 19, 42, 43, 22, 44, 23, 45, 21, 24, 25, 46, 47, 48, 49, 26, 50, 27, 51, 28, 52, 28, 53 }, order { single, double, single, single, single, single, single, single, single, 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, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -82944, 10, -4 }, { 35134, 10, -4 }, { -28697, 10, -4 }, { 2083, 10, -4 }, { 50572, 10, -4 }, { -23362, 10, -4 }, { -3506, 10, -3 }, { 29494, 10, -4 }, { 20151, 10, -4 }, { 21415, 10, -4 }, { 9708, 10, -4 }, { 10941, 10, -4 }, { 38571, 10, -4 }, { -82, 10, -2 }, { -20014, 10, -4 }, { 54247, 10, -4 }, { 60313, 10, -4 }, { 61775, 10, -4 }, { 57271, 10, -4 }, { -37798, 10, -4 }, { -48689, 10, -4 }, { 74205, 10, -4 }, { 65894, 10, -4 }, { -58501, 10, -4 }, { -49473, 10, -4 }, { -69095, 10, -4 }, { -60065, 10, -4 }, { -69875, 10, -4 }, { 35057, 10, -4 }, { 25678, 10, -4 }, { 15008, 10, -4 }, { 16263, 10, -4 }, { 28107, 10, -4 }, { 3043, 10, -4 }, { 14693, 10, -4 }, { 15933, 10, -4 }, { 5081, 10, -4 }, { -12111, 10, -4 }, { -422, 10, -3 }, { 60262, 10, -4 }, { 45584, 10, -4 }, { 70469, 10, -4 }, { 59414, 10, -4 }, { 56885, 10, -4 }, { 47519, 10, -4 }, { 79143, 10, -4 }, { 79645, 10, -4 }, { 63126, 10, -4 }, { 7578, 10, -3 }, { -58093, 10, -4 }, { -42023, 10, -4 }, { -76669, 10, -4 }, { -6055, 10, -3 } }, y { { 27391, 10, -4 }, { 17619, 10, -4 }, { -10972, 10, -4 }, { -13808, 10, -4 }, { 7729, 10, -4 }, { -22236, 10, -4 }, { -15284, 10, -4 }, { -3634, 10, -4 }, { -1564, 10, -4 }, { -5611, 10, -4 }, { -12709, 10, -4 }, { -16629, 10, -4 }, { 8192, 10, -4 }, { -24147, 10, -4 }, { -19421, 10, -4 }, { -3645, 10, -4 }, { 18559, 10, -4 }, { -13556, 10, -4 }, { 28297, 10, -4 }, { -8856, 10, -4 }, { -111, 10, -4 }, { -1765, 10, -3 }, { 31578, 10, -4 }, { 265, 10, -3 }, { 5631, 10, -4 }, { 11154, 10, -4 }, { 14135, 10, -4 }, { 16896, 10, -4 }, { -12932, 10, -4 }, { -1044, 10, -4 }, { 8103, 10, -4 }, { 3656, 10, -4 }, { -8137, 10, -4 }, { -10329, 10, -4 }, { -22192, 10, -4 }, { -26329, 10, -4 }, { -17152, 10, -4 }, { -26755, 10, -4 }, { -33426, 10, -4 }, { -13, 10, -4 }, { -8501, 10, -4 }, { 14498, 10, -4 }, { 23734, 10, -4 }, { -17793, 10, -4 }, { 33104, 10, -4 }, { -24921, 10, -4 }, { -13856, 10, -4 }, { 38795, 10, -4 }, { 27152, 10, -4 }, { -1714, 10, -4 }, { 372, 10, -3 }, { 13218, 10, -4 }, { 18541, 10, -4 } }, z { { 6981, 10, -4 }, { 15216, 10, -4 }, { 3387, 10, -4 }, { 6401, 10, -4 }, { 929, 10, -4 }, { -15189, 10, -4 }, { -17622, 10, -4 }, { 6661, 10, -4 }, { -5247, 10, -4 }, { 19474, 10, -4 }, { -6111, 10, -4 }, { 17781, 10, -4 }, { 8035, 10, -4 }, { 5234, 10, -4 }, { -2814, 10, -4 }, { -7466, 10, -4 }, { 1368, 10, -4 }, { 772, 10, -4 }, { -9527, 10, -4 }, { -651, 10, -3 }, { -3254, 10, -4 }, { -2003, 10, -4 }, { -19217, 10, -4 }, { -12777, 10, -4 }, { 9434, 10, -4 }, { -9613, 10, -4 }, { 12599, 10, -4 }, { 3076, 10, -4 }, { 5329, 10, -4 }, { -14686, 10, -4 }, { -4294, 10, -4 }, { 22342, 10, -4 }, { 27793, 10, -4 }, { -14483, 10, -4 }, { -8524, 10, -4 }, { 16533, 10, -4 }, { 2704, 10, -3 }, { 1516, 10, -3 }, { 937, 10, -4 }, { -1589, 10, -3 }, { -11959, 10, -4 }, { 76, 10, -3 }, { 10985, 10, -4 }, { 9505, 10, -4 }, { -9443, 10, -4 }, { 4351, 10, -4 }, { -10581, 10, -4 }, { -26823, 10, -4 }, { -19743, 10, -4 }, { -22728, 10, -4 }, { 17117, 10, -4 }, { -17131, 10, -4 }, { 22524, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031B4C3C00000001" }, { 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 { 486082, 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 { 35522, 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 { "10554248 39 18131074814231267470", "10670039 82 17774718659183996937", "10675989 125 18333448760314010874", "10883706 17 10806774893301590701", "11475781 23 17703787063800424424", "13782708 43 9511198338810934916", "13885169 86 18040720315461548701", "14257110 125 18272931592902635843", "14747281 78 17968958430934813478", "14765038 42 18040999587014431196", "14840074 17 18335416868563362181", "14931854 50 17203611459003268913", "15145343 16 18340504278826866569", "15183329 4 17489592263985872114", "15188451 53 8358263635621796771", "15326921 28 12037659370257413127", "15338160 23 17823143500523774579", "15575132 122 18339918209259578457", "15840311 113 18113622287074003956", "18222031 100 14045752555962082666", "190975 80 11241978074556931867", "19309040 13 17825686696946678558", "19377110 9 11674881061163042354", "2026 5 10087631595325501885", "20691028 202 18408603694933275457", "21585482 111 18121781626496518121", "22149856 69 13479124653940094788", "2838139 119 17988920063977449201", "3009799 131 15697994128902352066", "3472631 163 18202558476347888381", "3610482 184 18340211898363000646", "38570 142 18409449163603790227", "406291 66 10159706780425679413", "4144715 1 18115879674925309114", "45266715 3 12823287984190082044", "474113 269 16629687220302044030", "50009960 94 12758301448785075825", "5104073 3 17096076008954837786", "5718773 13 10087644788615007629", "57724786 102 18261104167059312914", "5874358 3 13398087327464925220", "5911458 16 18409171013037417253", "59682541 52 15985101877848406191", "6328613 192 18410858797629351028", "9689198 14 18040723562577805889" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54643, 10, -2 }, { 2419, 10, -2 }, { 314, 10, -2 }, { 16, 10, -1 }, { 1144, 10, -2 }, { 163, 10, -2 }, { -5, 10, -2 }, { 1908, 10, -2 }, { 269, 10, -2 }, { -252, 10, -2 }, { 64, 10, -2 }, { 11, 10, -2 }, { 1, 10, -1 }, { -303, 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 { 1135099, 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 { 3123, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 64, 22, 27, 4, 6, 71, 69, 33, 61, 70, 57, 67, 66, 55, 48, 16, 41, 56, 23, 72, 3, 58, 81, 59, 5, 68, 75, 53, 29, 2, 9, 74, 77, 63, 47, 46, 14, 31, 20, 28, 10, 44, 18, 35, 79, 42, 38, 62, 36, 73, 40, 11, 19, 51, 13, 30, 12, 34, 78, 49, 43, 32, 37, 21, 15, 7, 17, 8, 39, 52, 25, 24, 60, 26, 45, 82, 80, 50, 65, 83, 84, 54 } } } } }, 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 { "36", "1 -0.18", "11 0.27", "12 0.27", "13 0.57", "14 0.45", "15 0.3", "16 0.44", "17 0.44", "18 -0.29", "19 -0.29", "2 -0.57", "20 0.43", "21 0.05", "22 -0.3", "23 -0.3", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.18", "3 -0.28", "4 -0.81", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.34", "7 -0.34", "8 0.06" } }, { 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 { 102, 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 { "7", "1 2 acceptor", "1 22 hydrophobe", "1 23 hydrophobe", "1 4 cation", "5 3 6 7 15 20 rings", "6 21 24 25 26 27 28 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 28, 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 1 } } }