PC-Compounds ::= { { id { id cid 12005900 }, 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, 58, 59, 60, 61, 62 }, element { s, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 4, 5, 7, 14, 11, 48, 8, 13, 20, 59, 9, 10, 19, 11, 35, 36, 12, 37, 38, 13, 39, 20, 40, 41, 42, 43, 21, 22, 16, 17, 23, 18, 24, 19, 25, 19, 26, 44, 45, 27, 46, 28, 47, 30, 49, 31, 50, 32, 51, 33, 52, 29, 53, 29, 54, 34, 32, 55, 33, 56, 57, 58, 60, 61, 62 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 9, bottom 13, below 39, 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, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -17995, 10, -4 }, { -23641, 10, -4 }, { 6979, 10, -4 }, { -4092, 10, -4 }, { -25014, 10, -4 }, { -70942, 10, -4 }, { -27047, 10, -4 }, { 15518, 10, -4 }, { -20327, 10, -4 }, { -41268, 10, -4 }, { -13799, 10, -4 }, { -49445, 10, -4 }, { -2894, 10, -4 }, { -18805, 10, -4 }, { 42616, 10, -4 }, { 36727, 10, -4 }, { 35334, 10, -4 }, { 2568, 10, -3 }, { 24497, 10, -4 }, { -6413, 10, -3 }, { -2922, 10, -3 }, { -9026, 10, -4 }, { 53507, 10, -4 }, { 40237, 10, -4 }, { 3848, 10, -3 }, { 17963, 10, -4 }, { -29854, 10, -4 }, { -9662, 10, -4 }, { -20075, 10, -4 }, { 56901, 10, -4 }, { 32555, 10, -4 }, { 49465, 10, -4 }, { 2154, 10, -3 }, { -20764, 10, -4 }, { -2726, 10, -3 }, { -12915, 10, -4 }, { -41969, 10, -4 }, { -45452, 10, -4 }, { -9551, 10, -4 }, { -48714, 10, -4 }, { -45576, 10, -4 }, { -715, 10, -3 }, { 1571, 10, -4 }, { -68765, 10, -4 }, { -65213, 10, -4 }, { -36955, 10, -4 }, { -814, 10, -4 }, { -29525, 10, -4 }, { 59351, 10, -4 }, { 48693, 10, -4 }, { 32734, 10, -4 }, { 9398, 10, -4 }, { -3801, 10, -3 }, { -1967, 10, -4 }, { 65417, 10, -4 }, { 35123, 10, -4 }, { 52338, 10, -4 }, { 15768, 10, -4 }, { -80254, 10, -4 }, { -31145, 10, -4 }, { -16322, 10, -4 }, { -15406, 10, -4 } }, y { { -791, 10, -4 }, { -36687, 10, -4 }, { -18233, 10, -4 }, { -4909, 10, -4 }, { -1136, 10, -4 }, { -26334, 10, -4 }, { -9496, 10, -4 }, { -22038, 10, -4 }, { -12846, 10, -4 }, { -5675, 10, -4 }, { -26593, 10, -4 }, { -17768, 10, -4 }, { -28318, 10, -4 }, { 15854, 10, -4 }, { -717, 10, -4 }, { 6442, 10, -4 }, { -12526, 10, -4 }, { -803, 10, -4 }, { -12932, 10, -4 }, { -14454, 10, -4 }, { 24214, 10, -4 }, { 20605, 10, -4 }, { 2254, 10, -4 }, { 1843, 10, -3 }, { -21547, 10, -4 }, { 3485, 10, -4 }, { 37327, 10, -4 }, { 33718, 10, -4 }, { 4208, 10, -3 }, { -6739, 10, -4 }, { 22971, 10, -4 }, { -18511, 10, -4 }, { 15576, 10, -4 }, { 56098, 10, -4 }, { -12542, 10, -4 }, { -5089, 10, -4 }, { 2339, 10, -4 }, { -189, 10, -3 }, { -28216, 10, -4 }, { -25672, 10, -4 }, { -22229, 10, -4 }, { -2736, 10, -3 }, { -38335, 10, -4 }, { -10547, 10, -4 }, { -7076, 10, -4 }, { 20721, 10, -4 }, { 14287, 10, -4 }, { -36782, 10, -4 }, { 11276, 10, -4 }, { 24262, 10, -4 }, { -30597, 10, -4 }, { -1369, 10, -4 }, { 43749, 10, -4 }, { 37308, 10, -4 }, { -4609, 10, -4 }, { 32363, 10, -4 }, { -25302, 10, -4 }, { 1937, 10, -3 }, { -23937, 10, -4 }, { 59492, 10, -4 }, { 56932, 10, -4 }, { 62802, 10, -4 } }, z { { 16763, 10, -4 }, { -9086, 10, -4 }, { -15752, 10, -4 }, { 1618, 10, -3 }, { 29462, 10, -4 }, { -759, 10, -3 }, { 4923, 10, -4 }, { -5304, 10, -4 }, { -7855, 10, -4 }, { 2921, 10, -4 }, { -677, 10, -3 }, { -1403, 10, -4 }, { -17303, 10, -4 }, { 10766, 10, -4 }, { 3837, 10, -4 }, { -7283, 10, -4 }, { 6095, 10, -4 }, { -12126, 10, -4 }, { -3846, 10, -4 }, { -3778, 10, -4 }, { 14793, 10, -4 }, { 2028, 10, -4 }, { 11843, 10, -4 }, { -13246, 10, -4 }, { 16064, 10, -4 }, { -22747, 10, -4 }, { 10081, 10, -4 }, { -2684, 10, -4 }, { 1343, 10, -4 }, { 22026, 10, -4 }, { -24031, 10, -4 }, { 24109, 10, -4 }, { -28726, 10, -4 }, { -3703, 10, -4 }, { -16329, 10, -4 }, { -9968, 10, -4 }, { -4524, 10, -4 }, { 1231, 10, -3 }, { 3199, 10, -4 }, { 6179, 10, -4 }, { -1062, 10, -3 }, { -27361, 10, -4 }, { -16844, 10, -4 }, { 5336, 10, -4 }, { -1179, 10, -3 }, { 21572, 10, -4 }, { -119, 10, -3 }, { -1351, 10, -4 }, { 10385, 10, -4 }, { -9755, 10, -4 }, { 17644, 10, -4 }, { -27145, 10, -4 }, { 13297, 10, -4 }, { -9469, 10, -4 }, { 28438, 10, -4 }, { -28865, 10, -4 }, { 32094, 10, -4 }, { -3712, 10, -3 }, { -9038, 10, -4 }, { -4528, 10, -4 }, { -13681, 10, -4 }, { 309, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B7320C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 954232, 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 { 5601, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10670039 82 18200615647527630940", "10930396 42 18055601105789723866", "12166972 35 17968087651024750935", "12422481 6 17830166914434530650", "12633046 712 17973147715849355023", "12788726 201 18338527416299853289", "13004483 165 18340480170721233421", "13965767 371 17758673348297033738", "14068700 675 18114450215403880434", "14294032 229 18199763457370993825", "14840074 17 18125471780185370073", "14950920 106 17532110382768734466", "15274700 34 17970082054383018281", "15297060 5 17343261572590909343", "161222 619 16414620700517616768", "17974551 9 17314533447535400632", "17980427 23 18261395490812615256", "19319366 153 17754470271625975948", "20642791 239 17907593767274523175", "20715895 44 18118681011957806813", "21033648 29 17983292630517834168", "21133410 90 18267281270977355645", "2132832 1 18187080641930504024", "21344244 78 18262220214474481658", "21792964 463 17677063445876217453", "21814621 53 16370724860001666787", "22149856 69 17988100958392302307", "23559900 14 17545344989384240724", "238918 7 16961535045890249572", "24941158 1 14780991578486506396", "469060 322 18271538550092789067", "5252454 2 17556334719804036361", "653340 110 18270681948519045925", "6609424 69 13383889397865813028" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66424, 10, -2 }, { 1199, 10, -2 }, { 537, 10, -2 }, { 251, 10, -2 }, { 276, 10, -2 }, { 595, 10, -2 }, { 1, 10, -2 }, { -65, 10, -1 }, { -358, 10, -2 }, { 688, 10, -2 }, { 11, 10, -1 }, { -253, 10, -2 }, { 1, 10, -2 }, { -396, 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 { 1416, 10, 0 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3721, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 167, 52, 32, 175, 3, 66, 192, 201, 78, 150, 198, 127, 194, 93, 210, 44, 94, 51, 81, 103, 24, 76, 176, 53, 5, 74, 162, 39, 47, 151, 30, 116, 179, 84, 155, 211, 100, 178, 153, 184, 65, 156, 87, 7, 82, 140, 12, 170, 187, 46, 72, 169, 200, 174, 145, 188, 182, 142, 16, 189, 23, 148, 119, 49, 154, 79, 208, 158, 48, 112, 113, 60, 171, 91, 92, 215, 68, 96, 104, 63, 212, 26, 139, 85, 177, 109, 126, 22, 13, 114, 64, 130, 121, 207, 9, 197, 70, 172, 180, 38, 10, 102, 163, 29, 45, 55, 185, 161, 19, 123, 90, 218, 89, 4, 186, 160, 181, 149, 17, 152, 137, 21, 61, 71, 28, 217, 190, 193, 125, 106, 57, 166, 34, 135, 25, 129, 204, 8, 196, 202, 42, 143, 146, 168, 86, 41, 69, 35, 216, 40, 134, 118, 88, 56, 124, 27, 115, 107, 209, 120, 83, 144, 132, 11, 157, 136, 105, 128, 110, 203, 2, 37, 6, 58, 122, 15, 54, 99, 33, 173, 191, 205, 133, 165, 131, 77, 14, 195, 18, 138, 67, 111, 43, 183, 147, 108, 159, 59, 117, 97, 141, 199, 50, 164, 213, 206, 95, 20, 31, 101, 98, 80, 62, 75, 214, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 1.45", "10 0.36", "11 0.28", "13 0.28", "14 -0.01", "17 0.09", "18 0.09", "19 0.28", "2 -0.68", "20 0.28", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.22", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.14", "4 -0.65", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.68", "7 -0.85", "8 -0.51", "9 0.36" } }, { 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 { 1, 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 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 8 acceptor", "5 15 16 17 18 19 rings", "6 14 21 22 27 28 29 rings", "6 15 17 23 25 30 32 rings", "6 16 18 24 26 31 33 rings" } } }, count { heavy-atom 34, 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 1 } } }