PC-Compounds ::= { { id { id cid 60187071 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { s, f, o, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 41, 41, 42, 43, 43, 43 }, aid2 { 4, 5, 10, 28, 40, 24, 62, 25, 30, 39, 34, 43, 16, 19, 25, 20, 21, 18, 23, 55, 25, 33, 61, 14, 15, 16, 17, 20, 44, 45, 21, 46, 47, 48, 49, 18, 22, 19, 24, 50, 51, 52, 53, 54, 23, 26, 27, 56, 57, 29, 58, 30, 59, 31, 32, 30, 60, 34, 63, 35, 64, 37, 38, 36, 36, 65, 66, 40, 67, 41, 68, 69, 70, 71, 42, 42, 72, 73, 74, 75, 76 }, order { double, double, single, single, single, single, single, double, single, single, single, single, 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, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 9, top 24, bottom 18, below 50, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -22797, 10, -4 }, { -37364, 10, -4 }, { 31663, 10, -4 }, { -20038, 10, -4 }, { -26866, 10, -4 }, { -18558, 10, -4 }, { 75358, 10, -4 }, { -60639, 10, -4 }, { 3834, 10, -4 }, { -9424, 10, -4 }, { 40498, 10, -4 }, { -376, 10, -3 }, { 9561, 10, -4 }, { 8834, 10, -4 }, { 3569, 10, -4 }, { 1349, 10, -4 }, { 23865, 10, -4 }, { 27075, 10, -4 }, { 17817, 10, -4 }, { -5077, 10, -4 }, { -10134, 10, -4 }, { 35961, 10, -4 }, { 46171, 10, -4 }, { 20479, 10, -4 }, { -7108, 10, -4 }, { 39346, 10, -4 }, { 59475, 10, -4 }, { -34984, 10, -4 }, { 52605, 10, -4 }, { 62523, 10, -4 }, { -43091, 10, -4 }, { -36511, 10, -4 }, { -10017, 10, -4 }, { -52724, 10, -4 }, { -46148, 10, -4 }, { -54252, 10, -4 }, { -2083, 10, -3 }, { -5356, 10, -4 }, { 85063, 10, -4 }, { -26986, 10, -4 }, { -1151, 10, -3 }, { -22326, 10, -4 }, { -58544, 10, -4 }, { 12037, 10, -4 }, { 15778, 10, -4 }, { 10377, 10, -4 }, { 2862, 10, -4 }, { -9356, 10, -4 }, { 4205, 10, -4 }, { 19503, 10, -4 }, { -12121, 10, -4 }, { -4507, 10, -4 }, { -12973, 10, -4 }, { -17639, 10, -4 }, { 45493, 10, -4 }, { 22481, 10, -4 }, { 11946, 10, -4 }, { 31819, 10, -4 }, { 667, 10, -2 }, { 55084, 10, -4 }, { 4246, 10, -4 }, { 33153, 10, -4 }, { -4153, 10, -3 }, { -30309, 10, -4 }, { -47335, 10, -4 }, { -61737, 10, -4 }, { -24735, 10, -4 }, { 3063, 10, -4 }, { 94704, 10, -4 }, { 86145, 10, -4 }, { 82959, 10, -4 }, { -7881, 10, -4 }, { -27119, 10, -4 }, { -48528, 10, -4 }, { -60708, 10, -4 }, { -6569, 10, -3 } }, y { { -40024, 10, -4 }, { 47541, 10, -4 }, { 28491, 10, -4 }, { -53678, 10, -4 }, { -36795, 10, -4 }, { 17084, 10, -4 }, { -17611, 10, -4 }, { -7525, 10, -4 }, { 12985, 10, -4 }, { -30188, 10, -4 }, { 9374, 10, -4 }, { 34976, 10, -4 }, { -10336, 10, -4 }, { -25045, 10, -4 }, { -9461, 10, -4 }, { -15, 10, -2 }, { -512, 10, -3 }, { 7359, 10, -4 }, { 17564, 10, -4 }, { -31182, 10, -4 }, { -16081, 10, -4 }, { -10588, 10, -4 }, { -1367, 10, -4 }, { 19907, 10, -4 }, { 21472, 10, -4 }, { -22345, 10, -4 }, { -3444, 10, -4 }, { -33599, 10, -4 }, { -24552, 10, -4 }, { -15244, 10, -4 }, { -2297, 10, -3 }, { -39154, 10, -4 }, { 44773, 10, -4 }, { -17894, 10, -4 }, { -34081, 10, -4 }, { -23449, 10, -4 }, { 41268, 10, -4 }, { 57921, 10, -4 }, { -7688, 10, -4 }, { 50908, 10, -4 }, { 67563, 10, -4 }, { 64057, 10, -4 }, { -2322, 10, -4 }, { -25762, 10, -4 }, { -31312, 10, -4 }, { -14365, 10, -4 }, { 995, 10, -4 }, { -3581, 10, -4 }, { -3902, 10, -4 }, { 2684, 10, -3 }, { -26086, 10, -4 }, { -41696, 10, -4 }, { -15819, 10, -4 }, { -10476, 10, -4 }, { 17682, 10, -4 }, { 10579, 10, -4 }, { 24871, 10, -4 }, { -29726, 10, -4 }, { 4248, 10, -4 }, { -33654, 10, -4 }, { 38326, 10, -4 }, { 29894, 10, -4 }, { -18939, 10, -4 }, { -47427, 10, -4 }, { -38402, 10, -4 }, { -19538, 10, -4 }, { 31191, 10, -4 }, { 60784, 10, -4 }, { -11225, 10, -4 }, { -6523, 10, -4 }, { 1818, 10, -4 }, { 77799, 10, -4 }, { 7156, 10, -3 }, { 1983, 10, -4 }, { -9808, 10, -4 }, { 5854, 10, -4 } }, z { { -11294, 10, -4 }, { -23793, 10, -4 }, { 30645, 10, -4 }, { -7391, 10, -4 }, { -24797, 10, -4 }, { 7936, 10, -4 }, { -13808, 10, -4 }, { 589, 10, -4 }, { 12276, 10, -4 }, { -7024, 10, -4 }, { 7194, 10, -4 }, { 8149, 10, -4 }, { 3828, 10, -4 }, { 8711, 10, -4 }, { -10454, 10, -4 }, { 13865, 10, -4 }, { 3665, 10, -4 }, { 8715, 10, -4 }, { 1453, 10, -3 }, { 7199, 10, -4 }, { -1177, 10, -3 }, { -1804, 10, -4 }, { 759, 10, -4 }, { 29389, 10, -4 }, { 9256, 10, -4 }, { -8867, 10, -4 }, { -3082, 10, -4 }, { -259, 10, -4 }, { -12789, 10, -4 }, { -9885, 10, -4 }, { -4244, 10, -4 }, { 12445, 10, -4 }, { 43, 10, -4 }, { 4475, 10, -4 }, { 21163, 10, -4 }, { 17179, 10, -4 }, { -804, 10, -3 }, { 143, 10, -4 }, { -10531, 10, -4 }, { -16023, 10, -4 }, { -7843, 10, -4 }, { -15924, 10, -4 }, { -12531, 10, -4 }, { 19184, 10, -4 }, { 3036, 10, -4 }, { -17549, 10, -4 }, { -13709, 10, -4 }, { 13189, 10, -4 }, { 24198, 10, -4 }, { 8947, 10, -4 }, { 13824, 10, -4 }, { 10208, 10, -4 }, { -22342, 10, -4 }, { -6135, 10, -4 }, { 10059, 10, -4 }, { 34776, 10, -4 }, { 34134, 10, -4 }, { -11454, 10, -4 }, { -648, 10, -4 }, { -18196, 10, -4 }, { 13416, 10, -4 }, { 40151, 10, -4 }, { -14184, 10, -4 }, { 15773, 10, -4 }, { 31056, 10, -4 }, { 24015, 10, -4 }, { -8737, 10, -4 }, { 6393, 10, -4 }, { -1433, 10, -3 }, { 307, 10, -4 }, { -15549, 10, -4 }, { -7768, 10, -4 }, { -22142, 10, -4 }, { -13603, 10, -4 }, { -20229, 10, -4 }, { -13939, 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 "039661BF00000001" }, { 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 { 1223808, 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 { 81395, 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 { "10010297 198 17473832105306519599", "10290309 65 17691418411969069969", "10985338 1 16812909686949993337", "11093857 5 18195792003886201456", "11297750 10 18343582967340235168", "11607047 403 16533718949983934843", "11991303 11 18119256060627943614", "12788726 201 18335137570818683322", "13690498 29 18412834577575737102", "14675019 173 18264501735651545187", "15081414 286 18122909995006242682", "15198563 99 18409455768951976069", "15664458 14 17911522000362140845", "15775530 1 17986647412097860912", "16087824 20 18340776944946186529", "16993438 75 18192155897562998857", "23576562 1 18195800989701284439", "24771750 20 16892590723210209444", "25223398 141 18335701577080559508", "3103668 31 18409731725022103637", "4058900 60 17473543551622584813", "46939830 39 18269004239899218537", "504843 32 18121504544632054036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 82636, 10, -2 }, { 1398, 10, -2 }, { 997, 10, -2 }, { 212, 10, -2 }, { 1892, 10, -2 }, { 1889, 10, -2 }, { 75, 10, -2 }, { -1362, 10, -2 }, { -409, 10, -2 }, { -138, 10, -1 }, { -418, 10, -2 }, { -34, 10, -2 }, { 71, 10, -2 }, { 483, 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 { 1793861, 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 { 4578, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 72, 87, 17, 73, 60, 76, 32, 86, 27, 20, 41, 42, 8, 43, 79, 61, 67, 84, 74, 28, 50, 88, 77, 23, 90, 95, 46, 62, 82, 78, 93, 36, 80, 53, 2, 54, 31, 10, 81, 44, 70, 19, 7, 83, 94, 35, 85, 30, 33, 96, 58, 12, 16, 47, 26, 65, 6, 56, 11, 22, 9, 52, 3, 14, 34, 59, 4, 45, 51, 89, 39, 25, 15, 68, 69, 48, 21, 75, 71, 24, 29, 64, 49, 55, 40, 91, 13, 92, 63, 66, 38, 5, 57, 18, 37 } } } } }, 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 { "54", "1 1.45", "10 -0.85", "11 0.03", "12 -0.55", "13 0.18", "16 0.3", "17 -0.18", "18 -0.33", "19 0.48", "2 -0.19", "20 0.36", "21 0.36", "23 -0.15", "24 0.28", "25 0.69", "26 -0.15", "27 -0.15", "28 -0.01", "29 -0.15", "3 -0.68", "30 0.08", "31 -0.15", "32 -0.15", "33 0.12", "34 0.08", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.28", "4 -0.65", "40 0.19", "41 -0.15", "42 -0.15", "43 0.28", "5 -0.65", "55 0.27", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.37", "62 0.4", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.36", "72 0.15", "73 0.15", "8 -0.36", "9 -0.66" } }, { 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 { 96, 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 { "16", "1 11 cation", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 11 17 18 22 23 rings", "6 10 13 14 15 20 21 rings", "6 22 23 26 27 29 30 rings", "6 28 31 32 34 35 36 rings", "6 33 37 38 40 41 42 rings", "6 9 13 16 17 18 19 rings" } } }, count { heavy-atom 43, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }