PC-Compounds ::= { { id { id cid 60477737 }, 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 }, element { cl, s, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 18, 22, 26, 11, 29, 32, 30, 33, 8, 11, 35, 17, 22, 9, 10, 34, 13, 14, 15, 16, 12, 17, 36, 37, 18, 38, 19, 39, 20, 40, 21, 41, 26, 23, 23, 42, 24, 43, 24, 44, 25, 45, 46, 27, 28, 47, 29, 48, 31, 49, 30, 31, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, 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 }, conformers { { x { { -26816, 10, -4 }, { 27578, 10, -4 }, { -25103, 10, -4 }, { 35888, 10, -4 }, { 62224, 10, -4 }, { -21539, 10, -4 }, { 12873, 10, -4 }, { -32239, 10, -4 }, { -38242, 10, -4 }, { -28121, 10, -4 }, { -18858, 10, -4 }, { -7022, 10, -4 }, { -30656, 10, -4 }, { -51342, 10, -4 }, { -14828, 10, -4 }, { -37626, 10, -4 }, { 6148, 10, -4 }, { -36169, 10, -4 }, { -56854, 10, -4 }, { -11041, 10, -4 }, { -33838, 10, -4 }, { 24288, 10, -4 }, { -49268, 10, -4 }, { -20547, 10, -4 }, { 34043, 10, -4 }, { 12534, 10, -4 }, { 30263, 10, -4 }, { 4726, 10, -3 }, { 39699, 10, -4 }, { 52915, 10, -4 }, { 56695, 10, -4 }, { 22193, 10, -4 }, { 75507, 10, -4 }, { -4003, 10, -3 }, { -15494, 10, -4 }, { -8685, 10, -4 }, { -7238, 10, -4 }, { -20402, 10, -4 }, { -57383, 10, -4 }, { -7201, 10, -4 }, { -48016, 10, -4 }, { -67053, 10, -4 }, { -696, 10, -4 }, { -41239, 10, -4 }, { -53694, 10, -4 }, { -176, 10, -2 }, { 9221, 10, -4 }, { 19863, 10, -4 }, { 50908, 10, -4 }, { 66782, 10, -4 }, { 20944, 10, -4 }, { 19492, 10, -4 }, { 15527, 10, -4 }, { 79918, 10, -4 }, { 75948, 10, -4 }, { 81562, 10, -4 } }, y { { -44489, 10, -4 }, { 3343, 10, -3 }, { 34126, 10, -4 }, { -29242, 10, -4 }, { -2202, 10, -3 }, { 11347, 10, -4 }, { 14971, 10, -4 }, { 6878, 10, -4 }, { -6277, 10, -4 }, { 6544, 10, -4 }, { 24777, 10, -4 }, { 26892, 10, -4 }, { -17971, 10, -4 }, { -667, 10, -3 }, { 4086, 10, -4 }, { 8693, 10, -4 }, { 26958, 10, -4 }, { -30056, 10, -4 }, { -18756, 10, -4 }, { 3773, 10, -4 }, { 8382, 10, -4 }, { 17177, 10, -4 }, { -30449, 10, -4 }, { 5921, 10, -4 }, { 7042, 10, -4 }, { 38065, 10, -4 }, { -6376, 10, -4 }, { 10664, 10, -4 }, { -16171, 10, -4 }, { -12548, 10, -4 }, { 87, 10, -3 }, { -32098, 10, -4 }, { -17474, 10, -4 }, { 14595, 10, -4 }, { 4365, 10, -4 }, { 36381, 10, -4 }, { 19128, 10, -4 }, { -1775, 10, -3 }, { 235, 10, -3 }, { 2261, 10, -4 }, { 10611, 10, -4 }, { -19061, 10, -4 }, { 1833, 10, -4 }, { 1005, 10, -3 }, { -39794, 10, -4 }, { 5671, 10, -4 }, { 48353, 10, -4 }, { -8701, 10, -4 }, { 20879, 10, -4 }, { 4401, 10, -4 }, { -42948, 10, -4 }, { -29349, 10, -4 }, { -27592, 10, -4 }, { -12781, 10, -4 }, { -10987, 10, -4 }, { -26314, 10, -4 } }, z { { -878, 10, -3 }, { -2768, 10, -4 }, { -6964, 10, -4 }, { 69, 10, -4 }, { 5251, 10, -4 }, { -9671, 10, -4 }, { -13315, 10, -4 }, { -1062, 10, -4 }, { -5681, 10, -4 }, { 13543, 10, -4 }, { -1191, 10, -3 }, { -21348, 10, -4 }, { -516, 10, -3 }, { -10458, 10, -4 }, { 16986, 10, -4 }, { 23524, 10, -4 }, { -14679, 10, -4 }, { -9417, 10, -4 }, { -14717, 10, -4 }, { 30407, 10, -4 }, { 36945, 10, -4 }, { -7181, 10, -4 }, { -14196, 10, -4 }, { 40387, 10, -4 }, { -3978, 10, -4 }, { -9574, 10, -4 }, { -3483, 10, -4 }, { -1377, 10, -4 }, { -387, 10, -4 }, { 2215, 10, -4 }, { 1721, 10, -4 }, { -2717, 10, -4 }, { 7775, 10, -4 }, { -1845, 10, -4 }, { -13916, 10, -4 }, { -26602, 10, -4 }, { -291, 10, -2 }, { -1559, 10, -4 }, { -10933, 10, -4 }, { 9468, 10, -4 }, { 2098, 10, -3 }, { -18438, 10, -4 }, { 33087, 10, -4 }, { 44716, 10, -4 }, { -17547, 10, -4 }, { 50837, 10, -4 }, { -9497, 10, -4 }, { -5526, 10, -4 }, { -1863, 10, -4 }, { 3569, 10, -4 }, { -1918, 10, -4 }, { -12971, 10, -4 }, { 4717, 10, -4 }, { -1085, 10, -4 }, { 16591, 10, -4 }, { 10032, 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 "039AD12900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 988855, 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 { 45678, 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 { "10483366 6 18191002562132992573", "10622 236 18054214707864301087", "10928967 22 18264789691644533470", "11135926 11 17388845224967555084", "11828532 37 16373010799793146641", "12128747 34 15982603714252450076", "12202916 173 17462260737076916960", "12596602 18 17703791435897828864", "13347071 3 17620752117580417654", "1361 2 18046338897130528853", "14068700 675 18130498738298782134", "14114206 34 16878217567751392668", "14117953 113 18411411787659271335", "14659021 117 18113328696411288664", "14844126 61 18190176793470330492", "14950920 106 17775563152464632680", "15264996 142 18336839666268950002", "15320467 1 18409158926662025126", "15361156 5 17895202060686907116", "15968369 26 16683407532562875463", "16993438 75 17898844652372588052", "19315092 285 17915738884783103089", "21049683 118 16123080631869776467", "21304303 282 17416698938881614809", "21796203 349 17972636296981557840", "23559900 14 18266163119148497775", "25025965 108 17971450950538516602", "3380486 145 18265062331762687632", "45266715 3 17459453628266847528", "463206 1 18335986457887071335", "469060 322 18409446951748022634", "497634 4 18131071515152882571", "50150288 127 17053915274026279459", "508706 21 17240767233443717720", "613672 6 17386001819157406712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65727, 10, -2 }, { 1401, 10, -2 }, { 504, 10, -2 }, { 281, 10, -2 }, { 1536, 10, -2 }, { 148, 10, -2 }, { -404, 10, -2 }, { 1229, 10, -2 }, { -4, 10, -2 }, { -7, 10, -2 }, { 283, 10, -2 }, { -437, 10, -2 }, { -177, 10, -2 }, { -372, 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 { 140453, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3676, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 68, 116, 67, 130, 49, 142, 100, 140, 133, 126, 42, 6, 131, 97, 106, 155, 18, 165, 78, 12, 117, 154, 144, 74, 25, 151, 123, 111, 86, 20, 76, 107, 139, 103, 108, 122, 16, 33, 1, 109, 85, 114, 60, 132, 13, 52, 91, 32, 40, 164, 36, 102, 79, 63, 88, 105, 112, 120, 39, 81, 8, 45, 35, 83, 110, 3, 128, 64, 141, 99, 129, 44, 51, 23, 27, 26, 37, 56, 34, 159, 48, 84, 101, 98, 160, 119, 162, 4, 156, 115, 124, 157, 158, 161, 61, 47, 59, 24, 30, 127, 14, 134, 137, 65, 89, 163, 113, 75, 57, 147, 38, 121, 58, 53, 54, 95, 138, 15, 146, 22, 93, 152, 143, 92, 90, 148, 9, 150, 125, 77, 135, 62, 94, 71, 69, 17, 11, 43, 104, 41, 50, 145, 72, 96, 118, 10, 46, 153, 136, 55, 149, 80, 28, 87, 31, 29, 5, 21, 70, 7, 82, 73, 19, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.18", "10 -0.14", "11 0.57", "12 0.24", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.05", "18 0.18", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.33", "23 -0.15", "24 -0.15", "25 0.05", "26 -0.11", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.08", "31 -0.15", "32 0.28", "33 0.28", "35 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "6 -0.73", "7 -0.57", "8 0.59", "9 -0.14" } }, { 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 { 9, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 2 7 17 22 26 rings", "6 10 15 16 20 21 24 rings", "6 25 27 28 29 30 31 rings", "6 9 13 14 18 19 23 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 } } }