PC-Compounds ::= { { id { id cid 60187993 }, 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, 54, 55, 56, 57, 58, 59 }, element { o, o, o, o, n, n, n, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30 }, aid2 { 14, 52, 15, 17, 22, 8, 11, 17, 12, 13, 22, 15, 20, 47, 9, 12, 31, 10, 14, 32, 11, 15, 33, 13, 34, 35, 36, 21, 37, 38, 18, 19, 20, 39, 25, 19, 40, 41, 42, 43, 44, 45, 24, 46, 23, 24, 26, 48, 49, 50, 51, 27, 28, 29, 53, 54, 30, 55, 30, 56, 57, 58, 59 }, order { single, single, double, double, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 13, bottom 10, below 34, parity counterclockwise, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -4484, 10, -3 }, { -11596, 10, -4 }, { -29422, 10, -4 }, { 15352, 10, -4 }, { -2628, 10, -3 }, { -977, 10, -4 }, { -12228, 10, -4 }, { -25906, 10, -4 }, { -2795, 10, -3 }, { -24614, 10, -4 }, { -18757, 10, -4 }, { -11779, 10, -4 }, { -4142, 10, -4 }, { -42359, 10, -4 }, { -15545, 10, -4 }, { 10763, 10, -4 }, { -31038, 10, -4 }, { 19183, 10, -4 }, { 21741, 10, -4 }, { -3433, 10, -4 }, { 561, 10, -3 }, { 12283, 10, -4 }, { 23039, 10, -4 }, { 1939, 10, -3 }, { -38711, 10, -4 }, { 3678, 10, -3 }, { 43065, 10, -4 }, { 45464, 10, -4 }, { 57984, 10, -4 }, { 58921, 10, -4 }, { -3338, 10, -3 }, { -21439, 10, -4 }, { -33885, 10, -4 }, { -20483, 10, -4 }, { -9652, 10, -4 }, { -11033, 10, -4 }, { -43866, 10, -4 }, { -49541, 10, -4 }, { 1236, 10, -3 }, { 14895, 10, -4 }, { 26494, 10, -4 }, { 30656, 10, -4 }, { 19077, 10, -4 }, { -4834, 10, -4 }, { -6572, 10, -4 }, { 344, 10, -3 }, { -1605, 10, -3 }, { 26734, 10, -4 }, { -32259, 10, -4 }, { -47406, 10, -4 }, { -42223, 10, -4 }, { -54018, 10, -4 }, { 39838, 10, -4 }, { 4089, 10, -3 }, { 43152, 10, -4 }, { 62459, 10, -4 }, { 63402, 10, -4 }, { 66932, 10, -4 }, { 60651, 10, -4 } }, y { { -482, 10, -3 }, { 23465, 10, -4 }, { -18869, 10, -4 }, { -22622, 10, -4 }, { -11657, 10, -4 }, { -1158, 10, -3 }, { 2917, 10, -3 }, { -13219, 10, -4 }, { 1219, 10, -4 }, { 10157, 10, -4 }, { 424, 10, -4 }, { -18245, 10, -4 }, { -2964, 10, -4 }, { 347, 10, -3 }, { 2157, 10, -3 }, { 36621, 10, -4 }, { -20374, 10, -4 }, { 32779, 10, -4 }, { 45724, 10, -4 }, { 40621, 10, -4 }, { 2218, 10, -4 }, { -14962, 10, -4 }, { -877, 10, -3 }, { -758, 10, -4 }, { -32232, 10, -4 }, { -1159, 10, -3 }, { -8343, 10, -4 }, { -17408, 10, -4 }, { -10043, 10, -4 }, { -18982, 10, -4 }, { -20282, 10, -4 }, { 2886, 10, -4 }, { 14448, 10, -4 }, { 3716, 10, -4 }, { -1738, 10, -3 }, { -28915, 10, -4 }, { 13896, 10, -4 }, { 966, 10, -4 }, { 31591, 10, -4 }, { 33316, 10, -4 }, { 24895, 10, -4 }, { 46424, 10, -4 }, { 54904, 10, -4 }, { 4567, 10, -3 }, { 47508, 10, -4 }, { 8823, 10, -4 }, { 26687, 10, -4 }, { 396, 10, -3 }, { -38415, 10, -4 }, { -28852, 10, -4 }, { -38312, 10, -4 }, { -3216, 10, -4 }, { -15351, 10, -4 }, { 1866, 10, -4 }, { -20868, 10, -4 }, { -255, 10, -4 }, { -14236, 10, -4 }, { -15661, 10, -4 }, { -29447, 10, -4 } }, z { { -28324, 10, -4 }, { -15266, 10, -4 }, { 28824, 10, -4 }, { -15431, 10, -4 }, { 7136, 10, -4 }, { -3073, 10, -4 }, { 7295, 10, -4 }, { -7341, 10, -4 }, { -12545, 10, -4 }, { -337, 10, -4 }, { 10031, 10, -4 }, { -10651, 10, -4 }, { 7514, 10, -4 }, { -1713, 10, -3 }, { -3792, 10, -4 }, { 8856, 10, -4 }, { 16702, 10, -4 }, { -2957, 10, -4 }, { 4189, 10, -4 }, { 6687, 10, -4 }, { 15123, 10, -4 }, { -6283, 10, -4 }, { 2253, 10, -4 }, { 1237, 10, -3 }, { 11466, 10, -4 }, { -462, 10, -4 }, { -13636, 10, -4 }, { 7886, 10, -4 }, { -10731, 10, -4 }, { 1627, 10, -4 }, { -11036, 10, -4 }, { -21207, 10, -4 }, { 3727, 10, -4 }, { 20336, 10, -4 }, { -21374, 10, -4 }, { -8162, 10, -4 }, { -20113, 10, -4 }, { -9248, 10, -4 }, { 18309, 10, -4 }, { -12884, 10, -4 }, { -1698, 10, -4 }, { 10302, 10, -4 }, { -904, 10, -4 }, { -2939, 10, -4 }, { 14599, 10, -4 }, { 23444, 10, -4 }, { 16372, 10, -4 }, { 18838, 10, -4 }, { 5171, 10, -4 }, { 5764, 10, -4 }, { 19855, 10, -4 }, { -31105, 10, -4 }, { -21406, 10, -4 }, { -1694, 10, -3 }, { 17866, 10, -4 }, { -8558, 10, -4 }, { -19272, 10, -4 }, { 8294, 10, -4 }, { -1082, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396655900000001" }, { 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 { 837763, 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 { 45678, 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 { "1100329 8 18338241457752618393", "11115154 58 17559371610572548869", "11578080 2 16446959536645541743", "12156800 1 17194099544523741880", "12160290 23 17697327213611248328", "12293681 160 18047170974557530109", "12788726 201 18120642552984845377", "13140716 1 18410582798667299801", "13149001 5 18187909712911455861", "13540713 4 18043520819396640289", "13583140 156 18260824925608248330", "13782708 43 17488748840728080998", "14068700 675 17988347209328712436", "14142880 1 17914907430632983209", "14363568 33 18196667404557672080", "17818456 19 17545027214240405450", "1813 80 18130245816776286686", "19930381 70 18052261992319158680", "20101258 96 18338813259500982120", "20721686 56 18340475747538019064", "20775438 99 17407071867685726815", "21304303 282 17756132393868105948", "22182313 1 17970901396223132149", "23419403 2 18189620612980829997", "23557571 272 18268434521277265838", "23559900 14 18335689572615065202", "469060 322 18060128817395096614", "531348 171 17770218246370171158", "6669772 16 17764880486826814316", "70251023 43 18339631356303337771", "9981440 41 18124871257452348467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57897, 10, -2 }, { 918, 10, -2 }, { 481, 10, -2 }, { 192, 10, -2 }, { 945, 10, -2 }, { 698, 10, -2 }, { -12, 10, -2 }, { -794, 10, -2 }, { -243, 10, -2 }, { 91, 10, -2 }, { 129, 10, -2 }, { -213, 10, -2 }, { -86, 10, -2 }, { 16, 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 { 1252988, 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 { 3158, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 7, 3, 6, 2, 4 } } } } }, 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 -0.68", "10 0.06", "11 0.44", "12 0.3", "13 -0.03", "14 0.28", "15 0.57", "16 -0.19", "17 0.57", "18 -0.2", "19 -0.2", "2 -0.57", "20 0.4", "21 -0.15", "22 0.62", "23 0.01", "24 -0.15", "25 0.06", "26 -0.14", "27 0.14", "28 -0.29", "3 -0.57", "30 0.14", "39 0.1", "4 -0.57", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "46 0.15", "47 0.37", "48 0.15", "5 -0.66", "52 0.4", "55 0.15", "6 -0.47", "7 -0.73", "8 0.3" } }, { 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 { 9, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 26 27 28 29 30 rings", "6 6 13 21 22 23 24 rings", "8 5 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }