PC-Compounds ::= { { id { id cid 56809712 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 14, 16, 9, 10, 14, 8, 12, 29, 13, 20, 16, 40, 41, 11, 16, 26, 12, 27, 28, 13, 15, 17, 18, 19, 20, 21, 30, 23, 31, 24, 32, 22, 33, 34, 22, 35, 36, 25, 37, 25, 38, 39 }, order { double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 16, below 26, 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 }, conformers { { x { { -72, 10, -3 }, { 20978, 10, -4 }, { -26191, 10, -4 }, { 2156, 10, -3 }, { -11533, 10, -4 }, { 47218, 10, -4 }, { -2994, 10, -3 }, { -22534, 10, -4 }, { 8352, 10, -4 }, { 29348, 10, -4 }, { -34209, 10, -4 }, { -1489, 10, -4 }, { 42026, 10, -4 }, { 26464, 10, -4 }, { 24795, 10, -4 }, { -26464, 10, -4 }, { -4247, 10, -3 }, { -36725, 10, -4 }, { 49915, 10, -4 }, { 40065, 10, -4 }, { 32752, 10, -4 }, { 45309, 10, -4 }, { -53246, 10, -4 }, { -475, 10, -2 }, { -55761, 10, -4 }, { -18753, 10, -4 }, { 4791, 10, -4 }, { 8849, 10, -4 }, { -11384, 10, -4 }, { 15105, 10, -4 }, { -40621, 10, -4 }, { -30572, 10, -4 }, { 59754, 10, -4 }, { 43835, 10, -4 }, { 29124, 10, -4 }, { 51507, 10, -4 }, { -5968, 10, -3 }, { -49483, 10, -4 }, { -64157, 10, -4 }, { -30073, 10, -4 }, { -3264, 10, -3 } }, y { { -7351, 10, -4 }, { -32954, 10, -4 }, { 25765, 10, -4 }, { -9479, 10, -4 }, { 4462, 10, -4 }, { -12813, 10, -4 }, { 32141, 10, -4 }, { 9489, 10, -4 }, { -7764, 10, -4 }, { 1966, 10, -4 }, { -99, 10, -4 }, { -3588, 10, -4 }, { -27, 10, -4 }, { -22259, 10, -4 }, { 15068, 10, -4 }, { 23048, 10, -4 }, { -726, 10, -4 }, { -8324, 10, -4 }, { 11054, 10, -4 }, { -23079, 10, -4 }, { 26016, 10, -4 }, { 24017, 10, -4 }, { -958, 10, -3 }, { -17177, 10, -4 }, { -17805, 10, -4 }, { 10773, 10, -4 }, { -1729, 10, -3 }, { -712, 10, -4 }, { 673, 10, -3 }, { 1721, 10, -3 }, { 5629, 10, -4 }, { -7969, 10, -4 }, { 9607, 10, -4 }, { -33275, 10, -4 }, { 36106, 10, -4 }, { 32524, 10, -4 }, { -10067, 10, -4 }, { -23558, 10, -4 }, { -24693, 10, -4 }, { 29778, 10, -4 }, { 41613, 10, -4 } }, z { { 10987, 10, -4 }, { -5516, 10, -4 }, { -15584, 10, -4 }, { -5496, 10, -4 }, { -5855, 10, -4 }, { 5987, 10, -4 }, { 6166, 10, -4 }, { 2059, 10, -4 }, { -11401, 10, -4 }, { -2147, 10, -4 }, { 2323, 10, -4 }, { -682, 10, -4 }, { 3529, 10, -4 }, { -3175, 10, -4 }, { -432, 10, -3 }, { -3601, 10, -4 }, { 13545, 10, -4 }, { -8657, 10, -4 }, { 6926, 10, -4 }, { 2905, 10, -4 }, { -895, 10, -4 }, { 4727, 10, -4 }, { 13786, 10, -4 }, { -8417, 10, -4 }, { 2806, 10, -4 }, { 12285, 10, -4 }, { -15491, 10, -4 }, { -1976, 10, -3 }, { -15763, 10, -4 }, { -8704, 10, -4 }, { 22163, 10, -4 }, { -17603, 10, -4 }, { 1133, 10, -3 }, { 4699, 10, -4 }, { -2632, 10, -4 }, { 7396, 10, -4 }, { 22522, 10, -4 }, { -16978, 10, -4 }, { 299, 10, -3 }, { 16036, 10, -4 }, { 3729, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0362D8F000000001" }, { 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 { 70043, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45702, 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 { "10090160 65 18337104695519445471", "10366900 7 18188786036131171888", "11405975 8 18266741268616659129", "12107183 9 17908990898133412331", "12403259 118 18270388404731563528", "12403259 226 18262234422199994484", "12403260 363 18408036308309720778", "12403814 3 18272087219216614997", "12925494 130 18270678645858864897", "13140716 1 17906456884719839373", "13533116 47 18261111885115505138", "13544653 18 18334581274074876213", "13583140 156 18265326214263191103", "14289901 80 18341892965742634187", "14341114 176 18410578383414272584", "14341114 328 17918000502876020891", "146900 427 18059859527219154770", "14787075 74 18340486776248851827", "14840074 17 18270686497110777173", "14848160 23 17603580872221100163", "14849402 71 18341332310119972368", "15927050 60 14089369678991962903", "16126227 98 17982169234693788056", "17349148 13 15791735200188026099", "17492 89 18340486660185157414", "17844677 252 18341054021043091738", "19377110 9 18202284740369761739", "20681677 76 18337103467158863940", "21065198 57 18195810665396782245", "21197605 99 18193843871097635722", "21709351 56 18341887434188903502", "21792934 111 18261401023294995385", "21859007 373 17535184446094130461", "23559900 14 18196367022517524855", "2838139 119 14907314504542014946", "312423 11 18261122850108755597", "3459 110 18411422769811505521", "350125 39 18411702101688725540", "4325135 7 18201721794684771195", "5104073 3 18338230458309114560", "5283173 99 18114166507587871949", "6913067 236 18336253656598016965", "9709674 26 18336834108274722322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47696, 10, -2 }, { 1294, 10, -2 }, { 333, 10, -2 }, { 111, 10, -2 }, { 456, 10, -2 }, { 8, 10, -1 }, { -2, 10, -2 }, { -193, 10, -2 }, { -313, 10, -2 }, { -143, 10, -2 }, { 39, 10, -2 }, { 95, 10, -2 }, { 4, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1033374, 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 { 257, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 199, 31, 91, 84, 188, 131, 39, 138, 43, 10, 16, 51, 172, 200, 41, 195, 175, 169, 69, 45, 129, 103, 86, 168, 66, 106, 47, 158, 124, 114, 15, 64, 37, 183, 12, 109, 102, 155, 53, 57, 22, 108, 167, 176, 123, 89, 78, 185, 112, 181, 144, 101, 62, 73, 177, 94, 46, 133, 193, 163, 44, 21, 152, 194, 11, 135, 70, 117, 119, 148, 107, 80, 128, 58, 61, 97, 156, 116, 60, 171, 65, 125, 77, 88, 140, 17, 197, 136, 55, 186, 93, 90, 5, 130, 187, 14, 174, 54, 74, 81, 20, 164, 18, 113, 143, 173, 121, 146, 110, 98, 13, 32, 95, 35, 191, 36, 132, 30, 192, 3, 56, 118, 92, 196, 68, 154, 23, 145, 161, 165, 6, 40, 28, 26, 150, 76, 59, 179, 180, 147, 115, 42, 48, 184, 96, 151, 29, 99, 162, 100, 72, 49, 38, 4, 190, 126, 2, 134, 149, 105, 139, 71, 8, 198, 87, 83, 34, 160, 9, 52, 82, 137, 182, 153, 141, 178, 170, 25, 122, 120, 166, 50, 19, 67, 79, 111, 24, 85, 7, 189, 75, 127, 27, 159, 157, 104, 142, 63 } } } } }, 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 { "38", "1 -0.57", "10 0.12", "11 -0.14", "12 0.57", "13 0.18", "14 0.63", "15 -0.15", "16 0.57", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.39", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.06", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.37", "41 0.37", "5 -0.73", "6 -0.63", "7 -0.8", "8 0.5", "9 0.36" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 10 13 15 19 21 22 rings", "6 11 17 18 23 24 25 rings", "6 4 6 10 13 14 20 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 6 } } }