PC-Compound ::= { id { id cid 46861529 }, 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 }, element { s, o, o, n, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 28, 31, 10, 18, 14, 15, 18, 10, 16, 44, 7, 17, 24, 8, 25, 10, 11, 12, 13, 36, 37, 38, 34, 35, 41, 33, 39, 40, 19, 20, 23, 42, 43, 21, 22, 18, 45, 46, 21, 47, 22, 48, 49, 50, 26, 28, 25, 27, 29, 31, 51, 30, 52, 53, 32, 54, 32, 55, 56, 57 }, order { single, single, double, double, 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, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { 5198, 10, -4 }, { -57333, 10, -4 }, { 18371, 10, -4 }, { 7363, 10, -4 }, { -4235, 10, -3 }, { 43394, 10, -4 }, { 54473, 10, -4 }, { 62086, 10, -4 }, { -66488, 10, -4 }, { -54976, 10, -4 }, { -657, 10, -2 }, { -80072, 10, -4 }, { -65201, 10, -4 }, { -5021, 10, -4 }, { 8281, 10, -4 }, { -29781, 10, -4 }, { 32694, 10, -4 }, { 19038, 10, -4 }, { -5648, 10, -4 }, { -16773, 10, -4 }, { -18028, 10, -4 }, { -29152, 10, -4 }, { 4869, 10, -4 }, { 43522, 10, -4 }, { 5561, 10, -3 }, { -5788, 10, -4 }, { 3455, 10, -3 }, { 11667, 10, -4 }, { 5924, 10, -3 }, { 38288, 10, -4 }, { -6733, 10, -4 }, { 50399, 10, -4 }, { -7376, 10, -3 }, { -80888, 10, -4 }, { -81472, 10, -4 }, { -65694, 10, -4 }, { -56654, 10, -4 }, { -74279, 10, -4 }, { -56171, 10, -4 }, { -64774, 10, -4 }, { -88358, 10, -4 }, { 18348, 10, -4 }, { 192, 10, -3 }, { -41789, 10, -4 }, { 32648, 10, -4 }, { 36101, 10, -4 }, { 3289, 10, -4 }, { -16925, 10, -4 }, { -18379, 10, -4 }, { -37772, 10, -4 }, { -12445, 10, -4 }, { 25196, 10, -4 }, { 20094, 10, -4 }, { 68618, 10, -4 }, { 31643, 10, -4 }, { -13854, 10, -4 }, { 5301, 10, -3 } }, y { { 3882, 10, -3 }, { 3842, 10, -4 }, { -871, 10, -3 }, { 10462, 10, -4 }, { -12466, 10, -4 }, { -991, 10, -4 }, { -2111, 10, -4 }, { -11523, 10, -4 }, { -16351, 10, -4 }, { -708, 10, -3 }, { -29846, 10, -4 }, { -9669, 10, -4 }, { -18938, 10, -4 }, { 4752, 10, -4 }, { 25372, 10, -4 }, { -6675, 10, -4 }, { 9, 10, -1 }, { 2641, 10, -4 }, { -7844, 10, -4 }, { 11633, 10, -4 }, { -13557, 10, -4 }, { 5919, 10, -4 }, { 31951, 10, -4 }, { -9647, 10, -4 }, { -16304, 10, -4 }, { 41261, 10, -4 }, { -12204, 10, -4 }, { 29718, 10, -4 }, { -2619, 10, -3 }, { -22088, 10, -4 }, { 45785, 10, -4 }, { -28962, 10, -4 }, { -24658, 10, -4 }, { -88, 10, -4 }, { -768, 10, -3 }, { -2837, 10, -3 }, { -35477, 10, -4 }, { -36187, 10, -4 }, { -24594, 10, -4 }, { -9494, 10, -4 }, { -16027, 10, -4 }, { 28475, 10, -4 }, { 28864, 10, -4 }, { -2164, 10, -3 }, { 1599, 10, -3 }, { 13975, 10, -4 }, { -1337, 10, -3 }, { 2126, 10, -3 }, { -2335, 10, -3 }, { 11837, 10, -4 }, { 44547, 10, -4 }, { -6832, 10, -4 }, { 23184, 10, -4 }, { -31575, 10, -4 }, { -24452, 10, -4 }, { 52853, 10, -4 }, { -36584, 10, -4 } }, z { { 25798, 10, -4 }, { -6787, 10, -4 }, { -192, 10, -2 }, { -1118, 10, -3 }, { 649, 10, -4 }, { -8326, 10, -4 }, { -15838, 10, -4 }, { -10362, 10, -4 }, { 2983, 10, -4 }, { -1649, 10, -4 }, { -4328, 10, -4 }, { 347, 10, -4 }, { 18114, 10, -4 }, { -8238, 10, -4 }, { -12013, 10, -4 }, { -2353, 10, -4 }, { -12021, 10, -4 }, { -14407, 10, -4 }, { -2277, 10, -4 }, { -11257, 10, -4 }, { 665, 10, -4 }, { -8315, 10, -4 }, { 1044, 10, -4 }, { 2226, 10, -4 }, { 723, 10, -4 }, { 2704, 10, -4 }, { 12576, 10, -4 }, { 12816, 10, -4 }, { 9985, 10, -4 }, { 21748, 10, -4 }, { 1568, 10, -3 }, { 20495, 10, -4 }, { 21879, 10, -4 }, { 561, 10, -3 }, { -1034, 10, -3 }, { -15189, 10, -4 }, { -181, 10, -3 }, { -1817, 10, -4 }, { 20644, 10, -4 }, { 23662, 10, -4 }, { 3661, 10, -4 }, { -14966, 10, -4 }, { -20225, 10, -4 }, { 4986, 10, -4 }, { -364, 10, -3 }, { -21153, 10, -4 }, { 467, 10, -4 }, { -16241, 10, -4 }, { 537, 10, -3 }, { -11038, 10, -4 }, { -5176, 10, -4 }, { 13596, 10, -4 }, { 14557, 10, -4 }, { 9093, 10, -4 }, { 30022, 10, -4 }, { 19701, 10, -4 }, { 27794, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.05" }, value sval "02CB0CD900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 980454, 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 { 40701, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10049733 135 18189072965458029824", "10622 236 17486513738987665186", "11136131 41 17901108517198690873", "11411753 29 17677331749469722202", "11456790 92 18337656578550089969", "11646440 116 18333725823330854999", "117089 54 18052252084305231006", "12166972 35 18131066026374654421", "12422481 6 16877665681860527265", "12516196 113 18408886226424162934", "12539745 222 17677604449606986650", "12788726 201 18337386149580267880", "13150687 139 9943529648152966776", "13383668 262 15410052838583142755", "13533116 47 17989488506851625206", "13631057 29 18343016731810275636", "13782708 43 18272653399154611943", "14068700 675 18271529792543676498", "14955137 171 18408609149731444155", "15021287 119 17894631414647209901", "15347590 135 18337965511094734664", "15420108 30 17026012714245967044", "15927050 60 17833548999053014502", "19301679 30 18263076785293065214", "19309040 13 5110572463838900650", "19315092 285 17559973163390573618", "21033648 29 16515685589166349867", "21344244 78 17385437692451102857", "21639891 77 18336553832084848521", "21703447 108 17687752640455661711", "21792965 20 18125191349217781523", "21987483 16 17686336470513535467", "23522609 53 17985797493641248749", "23559900 14 17560518383861466711", "25269216 80 18117259554488517510", "27425 322 6555405418557856468", "3411729 13 17970914354155860352", "345986 75 18341622554780915930", "397830 11 14851893487384001199", "4112364 45 14707500122575433705", "439807 62 17775567559059016335", "46194498 28 15626221273921445510", "6086070 43 18408613552684748309", "6697151 62 18262256434419304077", "9981440 41 16593681796099101548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62575, 10, -2 }, { 1733, 10, -2 }, { 496, 10, -2 }, { 198, 10, -2 }, { 1999, 10, -2 }, { 652, 10, -2 }, { -82, 10, -2 }, { -2277, 10, -2 }, { -208, 10, -2 }, { -115, 10, -2 }, { -364, 10, -2 }, { -196, 10, -2 }, { 47, 10, -2 }, { -111, 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 { 1335491, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3503, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 38, 125, 134, 99, 18, 96, 117, 90, 29, 27, 152, 107, 20, 142, 123, 97, 47, 48, 45, 40, 14, 12, 122, 80, 105, 64, 42, 43, 24, 129, 81, 67, 61, 30, 115, 57, 132, 110, 145, 102, 77, 130, 120, 7, 26, 55, 116, 147, 150, 118, 60, 39, 63, 13, 2, 11, 106, 89, 124, 25, 98, 144, 28, 101, 141, 94, 151, 109, 137, 34, 70, 143, 84, 86, 74, 10, 104, 146, 79, 133, 19, 121, 111, 138, 59, 113, 100, 51, 44, 73, 140, 75, 8, 3, 136, 46, 135, 95, 53, 33, 92, 83, 32, 50, 66, 52, 54, 108, 78, 82, 41, 103, 88, 87, 139, 49, 6, 71, 56, 15, 119, 23, 76, 9, 114, 126, 112, 131, 4, 21, 68, 22, 62, 85, 69, 31, 58, 17, 91, 128, 148, 65, 35, 127, 5, 149, 16, 93, 37, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.08", "10 0.57", "14 0.12", "15 0.48", "16 0.12", "17 0.32", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.18", "24 -0.15", "25 0.23", "26 -0.15", "27 -0.15", "28 -0.11", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.11", "32 -0.15", "4 -0.48", "44 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.31", "7 -0.42", "8 -0.23", "9 0.06" } }, { 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 { 9, 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 2 acceptor", "1 3 acceptor", "1 5 donor", "4 9 11 12 13 hydrophobe", "5 1 23 26 28 31 rings", "5 6 7 8 24 25 rings", "6 14 16 19 20 21 22 rings", "6 24 25 27 29 30 32 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }