PC-Compounds ::= { { id { id cid 67195705 }, 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 }, element { f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 20, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37 }, aid2 { 38, 39, 39, 39, 13, 48, 15, 50, 22, 11, 14, 16, 16, 21, 19, 22, 27, 12, 15, 40, 13, 41, 42, 14, 43, 44, 45, 46, 47, 17, 18, 49, 19, 23, 21, 22, 24, 25, 26, 51, 28, 30, 29, 31, 52, 53, 54, 55, 56, 57, 58, 59, 60, 33, 35, 32, 61, 36, 63, 34, 62, 37, 39, 38, 64, 37, 65, 66, 67, 68, 38, 69, 70 }, order { single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 40, parity any, type tetrahedral }, tetrahedral { center 13, above 5, top 12, bottom 14, below 43, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -20965, 10, -4 }, { -74154, 10, -4 }, { -75078, 10, -4 }, { -66648, 10, -4 }, { 76309, 10, -4 }, { 55985, 10, -4 }, { -865, 10, -4 }, { 51366, 10, -4 }, { 34062, 10, -4 }, { -297, 10, -3 }, { 6216, 10, -3 }, { 74118, 10, -4 }, { 71649, 10, -4 }, { 56444, 10, -4 }, { 64948, 10, -4 }, { 37858, 10, -4 }, { 29017, 10, -4 }, { 15404, 10, -4 }, { 1111, 10, -3 }, { -23111, 10, -4 }, { 20752, 10, -4 }, { -8027, 10, -4 }, { 5956, 10, -4 }, { -32499, 10, -4 }, { -25983, 10, -4 }, { -25542, 10, -4 }, { -11168, 10, -4 }, { 1108, 10, -4 }, { -45087, 10, -4 }, { 1709, 10, -4 }, { -28444, 10, -4 }, { -5362, 10, -3 }, { -7984, 10, -4 }, { -36979, 10, -4 }, { 5429, 10, -4 }, { -7381, 10, -4 }, { -49566, 10, -4 }, { -12228, 10, -4 }, { -67084, 10, -4 }, { 59713, 10, -4 }, { 83751, 10, -4 }, { 7381, 10, -3 }, { 76667, 10, -4 }, { 53436, 10, -4 }, { 52889, 10, -4 }, { 75091, 10, -4 }, { 63659, 10, -4 }, { 74233, 10, -4 }, { 32169, 10, -4 }, { 57974, 10, -4 }, { 18078, 10, -4 }, { -19876, 10, -4 }, { -36503, 10, -4 }, { -23768, 10, -4 }, { -16584, 10, -4 }, { -28731, 10, -4 }, { -33552, 10, -4 }, { -17221, 10, -4 }, { -4702, 10, -4 }, { -176, 10, -2 }, { -48525, 10, -4 }, { -18903, 10, -4 }, { 5484, 10, -4 }, { -11845, 10, -4 }, { -33944, 10, -4 }, { -581, 10, -4 }, { 434, 10, -3 }, { 15873, 10, -4 }, { -10667, 10, -4 }, { -56076, 10, -4 } }, y { { -47257, 10, -4 }, { -97, 10, -2 }, { 1196, 10, -3 }, { 282, 10, -3 }, { -10841, 10, -4 }, { 29246, 10, -4 }, { 25483, 10, -4 }, { -329, 10, -4 }, { 15425, 10, -4 }, { 11417, 10, -4 }, { 9156, 10, -4 }, { 43, 10, -4 }, { -12518, 10, -4 }, { -13956, 10, -4 }, { 18289, 10, -4 }, { 2584, 10, -4 }, { -7994, 10, -4 }, { -5215, 10, -4 }, { 7872, 10, -4 }, { 24502, 10, -4 }, { 1774, 10, -3 }, { 20507, 10, -4 }, { -16122, 10, -4 }, { 12486, 10, -4 }, { 33788, 10, -4 }, { 3323, 10, -3 }, { 5334, 10, -4 }, { -19853, 10, -4 }, { 12553, 10, -4 }, { -2291, 10, -3 }, { 1496, 10, -4 }, { 163, 10, -3 }, { -30373, 10, -4 }, { -9425, 10, -4 }, { -12812, 10, -4 }, { -33432, 10, -4 }, { -9361, 10, -4 }, { -37163, 10, -4 }, { 17, 10, -2 }, { 15128, 10, -4 }, { 4774, 10, -4 }, { -2534, 10, -4 }, { -21275, 10, -4 }, { -20274, 10, -4 }, { -18272, 10, -4 }, { 22375, 10, -4 }, { 13151, 10, -4 }, { -18995, 10, -4 }, { -18267, 10, -4 }, { 34934, 10, -4 }, { 2814, 10, -3 }, { 42891, 10, -4 }, { 36878, 10, -4 }, { 28799, 10, -4 }, { 38957, 10, -4 }, { 2766, 10, -3 }, { 40531, 10, -4 }, { 12739, 10, -4 }, { 1161, 10, -4 }, { -2455, 10, -4 }, { 21065, 10, -4 }, { 1389, 10, -4 }, { -20268, 10, -4 }, { -33434, 10, -4 }, { -17896, 10, -4 }, { -15866, 10, -4 }, { -1967, 10, -4 }, { -152, 10, -2 }, { -38738, 10, -4 }, { -17947, 10, -4 } }, z { { 1371, 10, -4 }, { -35, 10, -2 }, { -1847, 10, -4 }, { -19615, 10, -4 }, { 11696, 10, -4 }, { 483, 10, -3 }, { 12374, 10, -4 }, { -3592, 10, -4 }, { -6039, 10, -4 }, { -5942, 10, -4 }, { -6602, 10, -4 }, { -9861, 10, -4 }, { -163, 10, -3 }, { -1599, 10, -4 }, { 5325, 10, -4 }, { -4174, 10, -4 }, { -279, 10, -3 }, { -3354, 10, -4 }, { -5262, 10, -4 }, { 3136, 10, -4 }, { -6535, 10, -4 }, { 357, 10, -3 }, { -1931, 10, -4 }, { 4856, 10, -4 }, { 15281, 10, -4 }, { -9411, 10, -4 }, { -16505, 10, -4 }, { 10606, 10, -4 }, { -1154, 10, -4 }, { -13354, 10, -4 }, { 12431, 10, -4 }, { 41, 10, -3 }, { 11719, 10, -4 }, { 13997, 10, -4 }, { 23067, 10, -4 }, { -12241, 10, -4 }, { 7985, 10, -4 }, { 297, 10, -4 }, { -601, 10, -3 }, { -15479, 10, -4 }, { -7728, 10, -4 }, { -20523, 10, -4 }, { -5857, 10, -4 }, { -10043, 10, -4 }, { 7823, 10, -4 }, { 4824, 10, -4 }, { 14905, 10, -4 }, { 1657, 10, -3 }, { -1309, 10, -4 }, { 12462, 10, -4 }, { -8148, 10, -4 }, { 14882, 10, -4 }, { 15622, 10, -4 }, { 248, 10, -2 }, { -12083, 10, -4 }, { -18236, 10, -4 }, { -7662, 10, -4 }, { -21577, 10, -4 }, { -24282, 10, -4 }, { -12415, 10, -4 }, { -6958, 10, -4 }, { 1756, 10, -3 }, { -23204, 10, -4 }, { 21404, 10, -4 }, { 20069, 10, -4 }, { 31707, 10, -4 }, { 22194, 10, -4 }, { 25334, 10, -4 }, { -21127, 10, -4 }, { 9367, 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 "0401533900000001" }, { 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 { 1558668, 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 { 55821, 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 { "10930396 42 18265028367647037160", "1100329 8 18338801237808502773", "11007060 377 18261406546248579872", "11135926 11 18335419024863194117", "11421498 54 17274263821034808339", "11578080 2 17344616270365040490", "13150687 139 18410578370318939575", "13692114 37 18271515460143371038", "13811026 1 18409730698424790491", "14068700 675 18131348622786813081", "14117953 113 18333735697972560557", "14394314 77 18340493270978739185", "15131766 46 15649334275911156350", "15297060 5 18202286905524350619", "15361156 5 18043826475408473356", "15849732 13 17821732745205196454", "15890870 6 18408321082539330911", "18681886 176 18408038524471147865", "20028762 73 18272653406974523894", "21133410 90 17130715066257607931", "23559900 14 18261674882667475065", "23569917 315 18339366249821915574", "23569943 247 17480596945329051926", "3383291 50 18342175545054012650", "392239 28 18341909488471584601", "4258327 124 17750531718408277252", "463206 1 18342455989675935199", "484989 97 18264209296098789195", "5085150 59 18410289185944042995", "57527295 17 18197475357274509781", "59755656 520 18260543441825247727", "6009941 240 17168151164934853098", "6086070 43 17202768253859211762", "6371009 1 18410579469988562836", "9896288 288 17914622661158231145" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74096, 10, -2 }, { 1784, 10, -2 }, { 416, 10, -2 }, { 143, 10, -2 }, { 1222, 10, -2 }, { 189, 10, -2 }, { -23, 10, -2 }, { -348, 10, -2 }, { 22, 10, -1 }, { -186, 10, -2 }, { -43, 10, -2 }, { -72, 10, -2 }, { 17, 10, -2 }, { 5, 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 { 1608227, 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 { 4091, 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, 64, 165, 54, 35, 206, 137, 181, 81, 70, 204, 179, 135, 180, 89, 104, 57, 188, 203, 190, 191, 126, 52, 202, 109, 112, 63, 205, 152, 187, 2, 163, 26, 61, 131, 167, 177, 117, 200, 90, 164, 175, 139, 170, 85, 121, 130, 149, 108, 66, 160, 169, 103, 33, 65, 101, 198, 80, 141, 162, 186, 93, 13, 120, 36, 199, 196, 183, 147, 19, 87, 194, 27, 193, 142, 21, 201, 25, 123, 74, 182, 159, 129, 143, 40, 20, 24, 189, 118, 151, 136, 77, 28, 161, 68, 185, 157, 86, 113, 43, 56, 58, 111, 8, 127, 79, 114, 88, 97, 107, 153, 171, 172, 116, 154, 91, 155, 144, 150, 178, 192, 99, 47, 78, 156, 105, 75, 195, 95, 138, 124, 100, 53, 173, 119, 115, 82, 34, 84, 158, 67, 22, 38, 184, 122, 197, 76, 168, 5, 133, 11, 110, 146, 96, 29, 94, 102, 128, 176, 3, 140, 48, 55, 16, 51, 132, 62, 39, 15, 6, 46, 59, 10, 73, 49, 98, 60, 18, 69, 50, 31, 145, 4, 106, 72, 125, 17, 148, 44, 30, 14, 45, 174, 37, 92, 12, 23, 134, 7, 42, 71, 9, 83, 32, 41, 166 } } } } }, 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 { "45", "1 -0.19", "10 -0.48", "11 0.37", "13 0.28", "14 0.37", "15 0.28", "16 0.41", "17 -0.15", "19 0.12", "2 -0.34", "20 0.2", "21 0.16", "22 0.57", "24 -0.14", "27 0.3", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 0.14", "36 -0.15", "37 -0.15", "38 0.19", "39 1.16", "4 -0.34", "48 0.4", "49 0.15", "5 -0.68", "50 0.4", "51 0.15", "6 -0.68", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 -0.57", "70 0.15", "8 -0.84", "9 -0.62" } }, { 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 { "11", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "3 20 25 26 hydrophobe", "3 8 9 16 cation", "5 8 11 12 13 14 rings", "6 23 28 30 33 36 38 rings", "6 24 29 31 32 34 37 rings", "6 9 16 17 18 19 21 rings" } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }