PC-Compounds ::= { { id { id cid 69446610 }, 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, o, o, o, o, o, o, n, n, n, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 21, 21, 23, 23, 24, 25, 25, 26, 27, 28, 28 }, aid2 { 19, 20, 6, 7, 10, 12, 24, 28, 26, 28, 22, 48, 22, 14, 22, 38, 18, 40, 17, 20, 46, 47, 14, 15, 29, 30, 17, 31, 16, 32, 33, 18, 34, 35, 19, 36, 37, 39, 21, 23, 25, 24, 41, 26, 27, 42, 27, 43, 44, 45 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, 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, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 9, top 13, bottom 17, below 31, 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 { { 586, 10, -4 }, { 389, 10, -3 }, { 4105, 10, -3 }, { 57677, 10, -4 }, { -42072, 10, -4 }, { 3034, 10, -4 }, { 15608, 10, -4 }, { -54948, 10, -4 }, { -31807, 10, -4 }, { -1014, 10, -3 }, { -558, 10, -3 }, { 1284, 10, -4 }, { -31935, 10, -4 }, { -30459, 10, -4 }, { -32088, 10, -4 }, { -34251, 10, -4 }, { -17368, 10, -4 }, { -23271, 10, -4 }, { -16047, 10, -4 }, { 4528, 10, -4 }, { 18454, 10, -4 }, { -43876, 10, -4 }, { 2217, 10, -3 }, { 35591, 10, -4 }, { 28155, 10, -4 }, { 45086, 10, -4 }, { 41682, 10, -4 }, { 55047, 10, -4 }, { -41246, 10, -4 }, { -23762, 10, -4 }, { -38684, 10, -4 }, { -22786, 10, -4 }, { -4023, 10, -3 }, { -43959, 10, -4 }, { -34647, 10, -4 }, { -23125, 10, -4 }, { -25376, 10, -4 }, { -23454, 10, -4 }, { -23774, 10, -4 }, { -9387, 10, -4 }, { 14898, 10, -4 }, { 25754, 10, -4 }, { 49194, 10, -4 }, { 60513, 10, -4 }, { 58738, 10, -4 }, { -608, 10, -3 }, { 2063, 10, -4 }, { -50571, 10, -4 } }, y { { 19854, 10, -4 }, { -32203, 10, -4 }, { 6501, 10, -4 }, { 6349, 10, -4 }, { 29407, 10, -4 }, { -19765, 10, -4 }, { -3521, 10, -3 }, { 20217, 10, -4 }, { 17631, 10, -4 }, { -33501, 10, -4 }, { 957, 10, -3 }, { -4515, 10, -3 }, { -5379, 10, -4 }, { 9626, 10, -4 }, { -13989, 10, -4 }, { -2878, 10, -3 }, { 1264, 10, -3 }, { -34413, 10, -4 }, { 18282, 10, -4 }, { 12941, 10, -4 }, { 11249, 10, -4 }, { 22155, 10, -4 }, { 9719, 10, -4 }, { 8131, 10, -4 }, { 11158, 10, -4 }, { 8043, 10, -4 }, { 9535, 10, -4 }, { 5383, 10, -4 }, { -7033, 10, -4 }, { -8352, 10, -4 }, { 12477, 10, -4 }, { -12803, 10, -4 }, { -10672, 10, -4 }, { -3007, 10, -3 }, { -34474, 10, -4 }, { -29396, 10, -4 }, { -45005, 10, -4 }, { 19829, 10, -4 }, { 2146, 10, -3 }, { -3986, 10, -3 }, { 9778, 10, -4 }, { 12023, 10, -4 }, { 9395, 10, -4 }, { 13373, 10, -4 }, { -4288, 10, -4 }, { -44004, 10, -4 }, { -54705, 10, -4 }, { 32734, 10, -4 } }, z { { 25895, 10, -4 }, { -3269, 10, -4 }, { -21243, 10, -4 }, { -3799, 10, -4 }, { -25625, 10, -4 }, { -1069, 10, -3 }, { 4731, 10, -4 }, { -9399, 10, -4 }, { -9466, 10, -4 }, { 6496, 10, -4 }, { 2994, 10, -4 }, { -14231, 10, -4 }, { -613, 10, -4 }, { 2497, 10, -4 }, { 12081, 10, -4 }, { 8712, 10, -4 }, { 9506, 10, -4 }, { -246, 10, -4 }, { 22021, 10, -4 }, { 10692, 10, -4 }, { 7272, 10, -4 }, { -14268, 10, -4 }, { -6107, 10, -4 }, { -8884, 10, -4 }, { 17449, 10, -4 }, { 1077, 10, -4 }, { 14365, 10, -4 }, { -17945, 10, -4 }, { -6189, 10, -4 }, { -7271, 10, -4 }, { 9197, 10, -4 }, { 1774, 10, -3 }, { 18638, 10, -4 }, { 3781, 10, -4 }, { 18079, 10, -4 }, { -9954, 10, -4 }, { -2126, 10, -4 }, { -14818, 10, -4 }, { 28876, 10, -4 }, { 1455, 10, -3 }, { -14164, 10, -4 }, { 28006, 10, -4 }, { 2218, 10, -3 }, { -23085, 10, -4 }, { -21549, 10, -4 }, { -21302, 10, -4 }, { -1054, 10, -3 }, { -29221, 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 "0423ABD200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 465711, 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 { 55986, 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 { "105312 117 18261385625009096613", "107951 10 17894631444327333411", "11578080 2 18043547014333763085", "12597179 24 18335694997749454215", "13383661 66 17415549089672770823", "133893 2 17903930958723605760", "13402501 40 17986690339826758146", "14251740 79 18198364977475291642", "14251751 93 18261677068435894410", "14251757 5 17979938308246457718", "15163728 17 17898849050757280733", "15361156 5 17059797549814235344", "15927050 60 18058465214180552763", "16067689 68 17751333232709908642", "16752209 62 18265049305148082074", "20642791 239 16967730764285514325", "20693207 138 18198911507156979760", "23559900 14 18052526691053534075", "27425 322 16877661228084624177", "3298306 158 18340477903078695459", "4015057 19 17274528936481732033", "508706 21 18339922739785359815", "5265222 85 18263934404436160965", "57527295 17 17845356762431340621", "59755656 215 18272663371536065807", "70634741 139 18196953260791304532", "9862886 166 18200888387026196640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52879, 10, -2 }, { 1032, 10, -2 }, { 471, 10, -2 }, { 219, 10, -2 }, { 688, 10, -2 }, { 661, 10, -2 }, { 2, 10, -1 }, { -53, 10, -1 }, { 538, 10, -2 }, { -506, 10, -2 }, { 61, 10, -2 }, { -15, 10, -2 }, { -178, 10, -2 }, { 258, 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 { 1093995, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3064, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 150, 117, 67, 142, 38, 116, 126, 61, 122, 89, 63, 18, 119, 34, 90, 80, 66, 85, 86, 108, 69, 10, 40, 15, 23, 111, 44, 47, 82, 121, 130, 20, 115, 88, 58, 123, 149, 60, 22, 28, 71, 9, 76, 19, 77, 103, 145, 97, 83, 2, 128, 65, 54, 93, 48, 113, 106, 110, 14, 104, 87, 39, 13, 137, 139, 91, 99, 141, 56, 68, 55, 7, 74, 102, 138, 81, 27, 132, 98, 75, 36, 24, 109, 144, 51, 78, 100, 37, 72, 33, 43, 50, 94, 147, 84, 29, 17, 5, 53, 42, 70, 59, 105, 21, 49, 31, 8, 127, 46, 135, 79, 112, 52, 35, 120, 118, 124, 45, 146, 11, 57, 30, 25, 134, 32, 143, 96, 62, 64, 26, 129, 140, 12, 136, 73, 148, 107, 95, 133, 125, 92, 16, 3, 4, 6, 131, 41, 114, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 -0.91", "11 -0.57", "12 -0.98", "14 0.48", "17 0.05", "18 0.36", "19 -0.11", "2 1.58", "20 0.33", "21 0.05", "22 0.78", "23 -0.15", "24 0.08", "25 -0.15", "26 0.08", "27 -0.15", "28 0.56", "3 -0.36", "38 0.37", "39 0.15", "4 -0.36", "40 0.42", "41 0.15", "42 0.15", "43 0.15", "46 0.42", "47 0.42", "48 0.5", "5 -0.65", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.73" } }, { 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 { 106, 10, -1 } }, { 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 { "11", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 8 acceptor", "1 9 donor", "3 5 8 22 anion", "5 1 11 17 19 20 rings", "5 3 4 24 26 28 rings", "6 21 23 24 25 26 27 rings" } } }, count { heavy-atom 28, 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 } } }