PC-Compounds ::= { { id { id cid 69116992 }, 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 }, element { cl, cl, s, f, f, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 5, 6, 7, 7, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 22, 26, 8, 9, 11, 14, 27, 27, 27, 19, 27, 16, 16, 30, 15, 17, 18, 16, 22, 23, 15, 28, 29, 20, 31, 21, 32, 20, 21, 33, 34, 24, 25, 35, 26, 36, 26, 37 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 14, ltop 3, lbottom 28, right 15, rtop 12, rbottom 29, parity any, type planar } }, 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 }, conformers { { x { { 15318, 10, -4 }, { 6382, 10, -3 }, { 16548, 10, -4 }, { -47863, 10, -4 }, { -69466, 10, -4 }, { -56918, 10, -4 }, { -56263, 10, -4 }, { 21397, 10, -4 }, { 16435, 10, -4 }, { 22589, 10, -4 }, { 26097, 10, -4 }, { -18439, 10, -4 }, { 36432, 10, -4 }, { 682, 10, -4 }, { -5182, 10, -4 }, { 27787, 10, -4 }, { -21142, 10, -4 }, { -28451, 10, -4 }, { -43862, 10, -4 }, { -33853, 10, -4 }, { -41161, 10, -4 }, { 3165, 10, -3 }, { 49682, 10, -4 }, { 40116, 10, -4 }, { 58149, 10, -4 }, { 53366, 10, -4 }, { -57467, 10, -4 }, { -4058, 10, -4 }, { 231, 10, -4 }, { 30291, 10, -4 }, { -13455, 10, -4 }, { -26734, 10, -4 }, { -35838, 10, -4 }, { -4893, 10, -3 }, { 53581, 10, -4 }, { 36406, 10, -4 }, { 68454, 10, -4 } }, y { { 20544, 10, -4 }, { 37612, 10, -4 }, { -31975, 10, -4 }, { 19226, 10, -4 }, { 18069, 10, -4 }, { 26943, 10, -4 }, { 4338, 10, -4 }, { -38664, 10, -4 }, { -39214, 10, -4 }, { -8248, 10, -4 }, { -17777, 10, -4 }, { -12526, 10, -4 }, { 3748, 10, -4 }, { -26088, 10, -4 }, { -18423, 10, -4 }, { -7713, 10, -4 }, { -372, 10, -4 }, { -19016, 10, -4 }, { -1197, 10, -4 }, { 5293, 10, -4 }, { -13351, 10, -4 }, { 16851, 10, -4 }, { 1117, 10, -4 }, { 27321, 10, -4 }, { 11587, 10, -4 }, { 2469, 10, -3 }, { 17223, 10, -4 }, { -28579, 10, -4 }, { -16069, 10, -4 }, { -16326, 10, -4 }, { 4829, 10, -4 }, { -28568, 10, -4 }, { 14734, 10, -4 }, { -18462, 10, -4 }, { -903, 10, -3 }, { 37549, 10, -4 }, { 9391, 10, -4 } }, z { { 7642, 10, -4 }, { -8174, 10, -4 }, { -595, 10, -4 }, { 12101, 10, -4 }, { 9012, 10, -4 }, { -6525, 10, -4 }, { -3094, 10, -4 }, { 1139, 10, -3 }, { -13222, 10, -4 }, { 18439, 10, -4 }, { -2671, 10, -4 }, { -5902, 10, -4 }, { 3568, 10, -4 }, { 2567, 10, -4 }, { -6871, 10, -4 }, { 7367, 10, -4 }, { -12191, 10, -4 }, { 1325, 10, -4 }, { -402, 10, -3 }, { -11249, 10, -4 }, { 2268, 10, -4 }, { 3405, 10, -4 }, { 91, 10, -4 }, { -232, 10, -4 }, { -3547, 10, -4 }, { -3708, 10, -4 }, { 2828, 10, -4 }, { 11984, 10, -4 }, { -16015, 10, -4 }, { -11947, 10, -4 }, { -17857, 10, -4 }, { 622, 10, -3 }, { -16246, 10, -4 }, { 7889, 10, -4 }, { 214, 10, -4 }, { -361, 10, -4 }, { -6219, 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 "041EA44000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 705737, 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 { 35541, 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 { "100830 2 18057620784386586065", "10483366 6 18270132210734697990", "10675989 125 18410856560705484408", "11273773 38 18410013273077243740", "11720765 8 17774730754123125678", "12107183 9 18261938744599983602", "12633257 1 18116132429376577067", "12788726 201 17560524997531211985", "12925494 130 18411415133881775905", "13878862 14 18120068621264441197", "13885169 86 18261679293334962300", "13944108 23 18268712710314559080", "14114211 80 18341899631505490982", "14251764 75 18336830887270724900", "14790565 3 18337955704940761012", "14849402 71 18262798454812689794", "151778 21 18410845551749613638", "15198563 99 17552070019291317631", "16760501 71 18410859833217200585", "1768 23 17344928325783238129", "20567600 9 18272090461421090218", "21033648 29 18197209455004961504", "21365058 113 17696486082605463502", "23559900 14 18268711598071296375", "23569914 152 17986700112080118236", "245318 6 18187940528769483981", "3411729 13 18411139104337962551", "3680242 22 18335129852930705378", "397830 11 18335152956187577115", "4058900 60 18335426780925693602", "5104073 3 18187086114241481963", "5252454 2 18338783602598906622", "5718773 13 9439409012108448180", "57724786 102 18269838610463527143", "636775 72 17834955653047732848", "7288768 16 18041838531555867338", "7808743 9 18119242007579587174", "9980921 52 14761578486114654652" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51296, 10, -2 }, { 1603, 10, -2 }, { 474, 10, -2 }, { 111, 10, -2 }, { 717, 10, -2 }, { 221, 10, -2 }, { 9, 10, -2 }, { -1948, 10, -2 }, { -55, 10, -2 }, { -252, 10, -2 }, { -15, 10, -2 }, { 11, 10, -2 }, { 13, 10, -2 }, { -142, 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 { 1063187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2968, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 199, 165, 76, 160, 96, 175, 141, 148, 189, 132, 192, 203, 105, 202, 194, 201, 193, 146, 174, 130, 77, 44, 59, 181, 156, 195, 54, 108, 117, 70, 204, 142, 126, 100, 112, 176, 13, 186, 178, 103, 198, 171, 180, 94, 65, 173, 169, 205, 62, 191, 73, 179, 41, 197, 154, 138, 161, 190, 28, 185, 102, 163, 187, 48, 87, 200, 19, 184, 114, 75, 82, 89, 101, 92, 124, 166, 99, 183, 57, 88, 131, 196, 143, 167, 47, 72, 151, 120, 45, 135, 170, 50, 86, 188, 118, 109, 172, 55, 60, 177, 98, 74, 182, 61, 155, 56, 139, 38, 53, 90, 68, 106, 10, 23, 52, 116, 127, 46, 153, 111, 79, 128, 104, 158, 14, 150, 91, 7, 25, 69, 81, 133, 140, 168, 66, 162, 93, 37, 136, 149, 134, 22, 121, 145, 9, 78, 40, 39, 80, 122, 33, 115, 152, 21, 67, 31, 113, 12, 95, 15, 3, 123, 144, 147, 58, 16, 43, 30, 51, 42, 29, 157, 97, 119, 8, 20, 137, 35, 159, 110, 6, 5, 164, 129, 85, 17, 27, 71, 11, 125, 2, 18, 83, 49, 84, 24, 4, 36, 107, 34, 26, 63, 64, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 -0.57", "11 -0.79", "12 0.03", "13 0.09", "14 -0.17", "15 -0.18", "16 0.72", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 1.3", "28 0.15", "29 0.15", "3 1.45", "30 0.42", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.36", "8 -0.65", "9 -0.65" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 10 acceptor", "1 11 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 12 17 18 19 20 21 rings", "6 13 22 23 24 25 26 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }