PC-Compounds ::= { { id { id cid 46414125 }, 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 }, element { s, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 24, 25, 18, 29, 32, 30, 33, 8, 11, 12, 10, 18, 43, 23, 25, 9, 10, 34, 13, 35, 36, 37, 38, 14, 39, 40, 15, 41, 42, 16, 17, 44, 45, 46, 47, 48, 49, 20, 50, 21, 51, 19, 23, 52, 53, 22, 54, 22, 55, 56, 24, 57, 26, 27, 28, 29, 58, 31, 59, 30, 31, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 34, 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 }, conformers { { x { { -25868, 10, -4 }, { 19661, 10, -4 }, { -40545, 10, -4 }, { -66249, 10, -4 }, { 48427, 10, -4 }, { 2987, 10, -3 }, { -12585, 10, -4 }, { 38878, 10, -4 }, { 40857, 10, -4 }, { 41255, 10, -4 }, { 43848, 10, -4 }, { 6169, 10, -3 }, { 28915, 10, -4 }, { 30049, 10, -4 }, { 71866, 10, -4 }, { 27501, 10, -4 }, { 19293, 10, -4 }, { 1986, 10, -3 }, { 9039, 10, -4 }, { 16464, 10, -4 }, { 8256, 10, -4 }, { 684, 10, -3 }, { -4636, 10, -4 }, { -10121, 10, -4 }, { -24009, 10, -4 }, { -34883, 10, -4 }, { -32494, 10, -4 }, { -47782, 10, -4 }, { -43002, 10, -4 }, { -55902, 10, -4 }, { -5829, 10, -3 }, { -27087, 10, -4 }, { -79117, 10, -4 }, { 28499, 10, -4 }, { 43186, 10, -4 }, { 49581, 10, -4 }, { 4951, 10, -3 }, { 43386, 10, -4 }, { 43876, 10, -4 }, { 50403, 10, -4 }, { 62393, 10, -4 }, { 65195, 10, -4 }, { 29498, 10, -4 }, { 28369, 10, -4 }, { 21992, 10, -4 }, { 29006, 10, -4 }, { 81982, 10, -4 }, { 70775, 10, -4 }, { 7131, 10, -3 }, { 35026, 10, -4 }, { 20263, 10, -4 }, { 11879, 10, -4 }, { 859, 10, -3 }, { 15385, 10, -4 }, { 771, 10, -4 }, { -1752, 10, -4 }, { -58, 10, -2 }, { -22293, 10, -4 }, { -5036, 10, -3 }, { -68052, 10, -4 }, { -20365, 10, -4 }, { -23655, 10, -4 }, { -26964, 10, -4 }, { -82599, 10, -4 }, { -79336, 10, -4 }, { -86129, 10, -4 } }, y { { -35475, 10, -4 }, { -27347, 10, -4 }, { 24193, 10, -4 }, { 13757, 10, -4 }, { 1392, 10, -4 }, { -12114, 10, -4 }, { -13979, 10, -4 }, { 2447, 10, -4 }, { 16301, 10, -4 }, { -928, 10, -3 }, { -8556, 10, -4 }, { -2034, 10, -4 }, { 21505, 10, -4 }, { -509, 10, -3 }, { -2654, 10, -4 }, { 18602, 10, -4 }, { 29216, 10, -4 }, { -21044, 10, -4 }, { -22078, 10, -4 }, { 23409, 10, -4 }, { 3402, 10, -3 }, { 31117, 10, -4 }, { -24766, 10, -4 }, { -37221, 10, -4 }, { -18429, 10, -4 }, { -10096, 10, -4 }, { 3188, 10, -4 }, { -15332, 10, -4 }, { 11236, 10, -4 }, { 6, 10, -1 }, { -7284, 10, -4 }, { 28764, 10, -4 }, { 7633, 10, -4 }, { 2315, 10, -4 }, { 23753, 10, -4 }, { 16352, 10, -4 }, { -7265, 10, -4 }, { -18693, 10, -4 }, { -18819, 10, -4 }, { -847, 10, -3 }, { -11734, 10, -4 }, { 5613, 10, -4 }, { -7868, 10, -4 }, { -10422, 10, -4 }, { -8242, 10, -4 }, { 5601, 10, -4 }, { -2965, 10, -4 }, { -11631, 10, -4 }, { 6183, 10, -4 }, { 12802, 10, -4 }, { 31521, 10, -4 }, { -30126, 10, -4 }, { -1282, 10, -3 }, { 21185, 10, -4 }, { 4003, 10, -3 }, { 34863, 10, -4 }, { -46957, 10, -4 }, { 68, 10, -2 }, { -25489, 10, -4 }, { -11996, 10, -4 }, { 23376, 10, -4 }, { 28509, 10, -4 }, { 39262, 10, -4 }, { 4565, 10, -4 }, { -593, 10, -4 }, { 15226, 10, -4 } }, z { { -467, 10, -3 }, { 1939, 10, -4 }, { 10512, 10, -4 }, { 12257, 10, -4 }, { 16723, 10, -4 }, { -12311, 10, -4 }, { -10126, 10, -4 }, { 5608, 10, -4 }, { -901, 10, -4 }, { -4019, 10, -4 }, { 2638, 10, -3 }, { 11671, 10, -4 }, { -8531, 10, -4 }, { 31708, 10, -4 }, { 22936, 10, -4 }, { -22101, 10, -4 }, { -2008, 10, -4 }, { -8601, 10, -4 }, { -19177, 10, -4 }, { -29147, 10, -4 }, { -9055, 10, -4 }, { -22624, 10, -4 }, { -13477, 10, -4 }, { -11236, 10, -4 }, { -5384, 10, -4 }, { -827, 10, -4 }, { 2696, 10, -4 }, { 5, 10, -3 }, { 7096, 10, -4 }, { 7975, 10, -4 }, { 4453, 10, -4 }, { 9327, 10, -4 }, { 12865, 10, -4 }, { 902, 10, -3 }, { 6849, 10, -4 }, { -7569, 10, -4 }, { -10949, 10, -4 }, { 1142, 10, -4 }, { 2254, 10, -3 }, { 35158, 10, -4 }, { 6641, 10, -4 }, { 4645, 10, -4 }, { -21517, 10, -4 }, { 41141, 10, -4 }, { 25009, 10, -4 }, { 33862, 10, -4 }, { 18729, 10, -4 }, { 29102, 10, -4 }, { 29386, 10, -4 }, { -2737, 10, -3 }, { 8567, 10, -4 }, { -26061, 10, -4 }, { -25042, 10, -4 }, { -39723, 10, -4 }, { -3977, 10, -4 }, { -2811, 10, -3 }, { -13066, 10, -4 }, { 189, 10, -3 }, { -2792, 10, -4 }, { 483, 10, -3 }, { 16093, 10, -4 }, { -107, 10, -3 }, { 12442, 10, -4 }, { 2944, 10, -4 }, { 20094, 10, -4 }, { 16482, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C4392D00000001" }, { 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 { 941756, 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 { 45676, 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 { "10190108 129 18114174191558580138", "10439779 11 18271529813512448684", "10939801 23 18338797935601833072", "11513181 2 17775287105983836463", "12422481 6 18338786815719669056", "12633257 1 18187639241061163710", "12788726 201 17113839924839442839", "12978246 48 18340494451519121701", "13617811 41 18272931610151727121", "14395042 24 18269835488692898119", "14950920 106 17823136902995351315", "15001296 14 18265055910523102325", "15297060 5 17916885602100822610", "15320294 125 18335413565031352309", "15403338 16 17530959168730785313", "16110190 28 18337382842550746252", "17818456 19 18340771553923706629", "21033648 29 17917705825296813218", "22121540 332 17561085757763156636", "229767 44 18411975858282254992", "23559900 14 18128838364736745431", "245318 6 18117300227074001325", "24941158 1 15214169507365729684", "338550 245 18339090366628133133", "474144 1 18188783875446559620", "550186 83 18041283154172860732", "6009941 240 15865451884416184014", "6176135 31 18342183250135248993", "6371009 1 18340762728420047895", "7064713 232 18272366499085255252" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65042, 10, -2 }, { 1582, 10, -2 }, { 451, 10, -2 }, { 257, 10, -2 }, { 1138, 10, -2 }, { 25, 10, -2 }, { -43, 10, -2 }, { 22, 10, -1 }, { -1325, 10, -2 }, { 105, 10, -2 }, { 267, 10, -2 }, { -36, 10, -1 }, { 5, 10, -1 }, { -351, 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 { 135148, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3748, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 182, 163, 32, 18, 35, 145, 45, 187, 174, 147, 72, 146, 57, 202, 184, 176, 119, 39, 141, 151, 101, 120, 9, 6, 60, 185, 125, 37, 82, 93, 117, 158, 59, 139, 40, 150, 154, 68, 133, 121, 96, 42, 155, 44, 7, 164, 194, 73, 153, 128, 78, 118, 28, 15, 172, 92, 175, 26, 105, 8, 94, 80, 88, 77, 148, 53, 2, 99, 124, 12, 104, 110, 51, 5, 156, 180, 34, 91, 90, 132, 177, 29, 23, 56, 169, 198, 11, 196, 48, 152, 109, 142, 203, 43, 171, 168, 17, 84, 69, 165, 64, 74, 20, 111, 97, 173, 83, 159, 126, 30, 178, 144, 143, 191, 55, 54, 137, 188, 47, 122, 106, 89, 138, 85, 41, 98, 24, 166, 13, 49, 52, 189, 14, 70, 21, 67, 134, 160, 27, 200, 4, 140, 195, 81, 71, 46, 31, 170, 162, 193, 113, 79, 66, 161, 62, 186, 10, 136, 183, 50, 102, 25, 135, 127, 103, 100, 149, 108, 179, 63, 95, 36, 157, 181, 86, 190, 112, 130, 107, 16, 22, 123, 61, 201, 129, 65, 116, 38, 115, 167, 76, 114, 75, 131, 33, 19, 199, 192, 58, 87, 3, 197 } } } } }, 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 { "41", "1 -0.08", "10 0.3", "11 0.27", "12 0.27", "13 -0.14", "16 -0.15", "17 -0.15", "18 0.57", "19 0.24", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.05", "24 -0.11", "25 0.33", "26 0.05", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.08", "31 -0.15", "32 0.28", "33 0.28", "4 -0.36", "43 0.37", "5 -0.81", "50 0.15", "51 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "7 -0.57", "8 0.27", "9 0.14" } }, { 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 { 13, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 23 24 25 rings", "6 13 16 17 20 21 22 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 33, 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 2 } } }