PC-Compound ::= { id { id cid 4854791 }, 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 }, element { s, s, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29 }, aid2 { 13, 16, 15, 18, 25, 28, 30, 14, 22, 14, 15, 17, 13, 15, 22, 24, 44, 12, 13, 14, 16, 19, 20, 23, 31, 32, 21, 22, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 27, 43, 25, 26, 28, 29, 45, 46, 47, 30, 30, 48 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 18, above 2, top 21, bottom 22, below 33, 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 }, conformers { { x { { 11051, 10, -4 }, { 23979, 10, -4 }, { -28026, 10, -4 }, { -48907, 10, -4 }, { -53957, 10, -4 }, { 21632, 10, -4 }, { -225, 10, -3 }, { 22328, 10, -4 }, { 17659, 10, -4 }, { -11574, 10, -4 }, { 16649, 10, -4 }, { 13792, 10, -4 }, { 15542, 10, -4 }, { 20373, 10, -4 }, { 20996, 10, -4 }, { 1059, 10, -3 }, { 25795, 10, -4 }, { 7743, 10, -4 }, { 14147, 10, -4 }, { 6994, 10, -4 }, { 7612, 10, -4 }, { -2538, 10, -4 }, { 40649, 10, -4 }, { -22436, 10, -4 }, { -30405, 10, -4 }, { -24859, 10, -4 }, { 47765, 10, -4 }, { -41105, 10, -4 }, { -35558, 10, -4 }, { -43681, 10, -4 }, { 21751, 10, -4 }, { 21201, 10, -4 }, { 5826, 10, -4 }, { 24169, 10, -4 }, { 7037, 10, -4 }, { 11563, 10, -4 }, { 4958, 10, -4 }, { 15141, 10, -4 }, { -1982, 10, -4 }, { 9648, 10, -4 }, { -2266, 10, -4 }, { 14949, 10, -4 }, { 45948, 10, -4 }, { -10453, 10, -4 }, { -19062, 10, -4 }, { 58555, 10, -4 }, { 43039, 10, -4 }, { -37579, 10, -4 } }, y { { 2666, 10, -3 }, { -23432, 10, -4 }, { 5608, 10, -4 }, { 13995, 10, -4 }, { 1992, 10, -4 }, { 13135, 10, -4 }, { -3233, 10, -3 }, { -3722, 10, -4 }, { 1521, 10, -4 }, { -15127, 10, -4 }, { 18815, 10, -4 }, { 32732, 10, -4 }, { 14204, 10, -4 }, { 951, 10, -3 }, { -6918, 10, -4 }, { 38244, 10, -4 }, { -14296, 10, -4 }, { -2698, 10, -3 }, { 40518, 10, -4 }, { 52237, 10, -4 }, { -41087, 10, -4 }, { -25326, 10, -4 }, { -15093, 10, -4 }, { -10724, 10, -4 }, { -347, 10, -4 }, { -16908, 10, -4 }, { -2611, 10, -3 }, { 3971, 10, -4 }, { -12591, 10, -4 }, { -2153, 10, -4 }, { -1157, 10, -3 }, { -23867, 10, -4 }, { -20003, 10, -4 }, { 40203, 10, -4 }, { 36391, 10, -4 }, { 5105, 10, -3 }, { 53754, 10, -4 }, { 59011, 10, -4 }, { 5524, 10, -3 }, { -48675, 10, -4 }, { -43356, 10, -4 }, { -42217, 10, -4 }, { -6194, 10, -4 }, { -101, 10, -2 }, { -25028, 10, -4 }, { -26058, 10, -4 }, { -35326, 10, -4 }, { -17346, 10, -4 } }, z { { -22011, 10, -4 }, { -11546, 10, -4 }, { -18626, 10, -4 }, { -3265, 10, -4 }, { 20778, 10, -4 }, { 23916, 10, -4 }, { 2712, 10, -4 }, { 7559, 10, -4 }, { -15512, 10, -4 }, { -10246, 10, -4 }, { 1734, 10, -4 }, { 2789, 10, -4 }, { -11208, 10, -4 }, { 12252, 10, -4 }, { -6177, 10, -4 }, { -9421, 10, -4 }, { 17099, 10, -4 }, { -18524, 10, -4 }, { 15423, 10, -4 }, { -1265, 10, -3 }, { -24275, 10, -4 }, { -7371, 10, -4 }, { 1831, 10, -3 }, { -2313, 10, -4 }, { -6853, 10, -4 }, { 9841, 10, -4 }, { 15668, 10, -4 }, { 986, 10, -4 }, { 17679, 10, -4 }, { 13251, 10, -4 }, { 26922, 10, -4 }, { 14526, 10, -4 }, { -26742, 10, -4 }, { 19828, 10, -4 }, { 22659, 10, -4 }, { 13981, 10, -4 }, { -23303, 10, -4 }, { -9876, 10, -4 }, { -7138, 10, -4 }, { -16628, 10, -4 }, { -28446, 10, -4 }, { -32332, 10, -4 }, { 21618, 10, -4 }, { -19021, 10, -4 }, { 13966, 10, -4 }, { 16772, 10, -4 }, { 12463, 10, -4 }, { 27233, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "004A140700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 651426, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40675, 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 { "10119406 146 14168764344614892079", "10165383 225 17120622730255985847", "11244481 83 17822304525289617987", "12156800 1 17834975078635154068", "12403259 327 17967253074813799147", "12633257 1 17916848176130397402", "12655364 131 17120795272626288496", "12788726 201 17827619375999969562", "128993 33 17979651348153229485", "13583140 156 17895744223003688403", "13726171 33 17898313627048624604", "13965767 371 18267585895452854541", "14713325 29 16100249715116620212", "14955137 171 18339094773512550326", "150020 26 18408042922554244689", "151778 21 18124904462297681249", "15210252 30 18122940609665192220", "15420108 30 18127675227352000404", "17921350 177 18260547844187227183", "17974551 9 17822295742082083074", "19311894 1 17623582246971686292", "20600515 1 17751076903748655838", "23419403 2 17197975190532252670", "23559900 14 18267890366301711463", "24893989 43 14592756124674172824", "3380486 145 18125136278382715158", "3493558 16 16837638055350555590", "392239 28 14229787243981504851", "4409770 3 17834361594381585014", "5252454 2 17978243977691659885", "58260988 114 16956178285823032882", "7097593 13 18188200030688226506" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57658, 10, -2 }, { 749, 10, -2 }, { 597, 10, -2 }, { 248, 10, -2 }, { 964, 10, -2 }, { 503, 10, -2 }, { -3, 10, -2 }, { -228, 10, -2 }, { -526, 10, -2 }, { -5, 10, 0 }, { 257, 10, -2 }, { -84, 10, -2 }, { -61, 10, -2 }, { -45, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1215468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3292, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 126, 237, 70, 19, 116, 60, 244, 42, 28, 238, 175, 107, 176, 166, 32, 54, 14, 125, 152, 22, 61, 105, 118, 189, 247, 88, 131, 7, 85, 185, 34, 140, 216, 21, 187, 74, 133, 192, 234, 225, 146, 186, 206, 169, 79, 78, 150, 72, 4, 89, 196, 179, 200, 178, 136, 56, 177, 217, 71, 135, 208, 199, 193, 24, 121, 102, 111, 64, 139, 215, 236, 243, 248, 164, 162, 145, 18, 161, 209, 156, 30, 59, 86, 240, 141, 228, 168, 46, 96, 223, 231, 77, 23, 183, 112, 75, 48, 235, 104, 12, 218, 229, 180, 190, 68, 99, 45, 113, 117, 210, 130, 170, 222, 119, 167, 108, 66, 106, 207, 36, 245, 16, 155, 142, 233, 122, 184, 241, 157, 227, 224, 29, 137, 226, 3, 220, 154, 39, 91, 203, 25, 87, 181, 158, 8, 55, 76, 37, 205, 67, 120, 148, 80, 62, 51, 194, 197, 83, 35, 52, 163, 97, 174, 100, 9, 129, 144, 242, 123, 160, 43, 239, 128, 230, 10, 211, 201, 219, 138, 63, 94, 84, 153, 191, 195, 110, 13, 90, 172, 57, 53, 221, 6, 147, 214, 198, 95, 143, 2, 33, 20, 58, 246, 151, 40, 165, 132, 31, 134, 93, 124, 188, 101, 213, 182, 115, 92, 149, 204, 65, 173, 41, 159, 38, 98, 232, 50, 109, 73, 5, 69, 103, 202, 114, 49, 26, 11, 81, 127, 47, 82, 15, 212, 44, 171, 27, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.08", "10 -0.55", "11 -0.09", "12 -0.18", "13 0.17", "14 0.72", "15 0.65", "16 -0.14", "17 0.44", "18 0.29", "19 0.18", "2 -0.37", "20 0.18", "22 0.57", "23 -0.29", "24 0.12", "25 0.19", "26 -0.15", "27 -0.3", "28 0.19", "29 -0.15", "3 -0.19", "30 0.19", "4 -0.19", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.19", "6 -0.57", "7 -0.57", "8 -0.42", "9 -0.58" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 10 donor", "1 21 hydrophobe", "1 27 hydrophobe", "1 6 acceptor", "1 7 acceptor", "5 1 11 12 13 16 rings", "6 24 25 26 28 29 30 rings", "6 8 9 11 13 14 15 rings" } } }, count { heavy-atom 30, 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 } }