PC-Compounds ::= { { id { id cid 24823675 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 6, 36, 8, 14, 29, 14, 17, 17, 18, 38, 17, 19, 7, 8, 25, 9, 10, 26, 27, 11, 12, 13, 28, 15, 30, 31, 32, 33, 15, 34, 16, 35, 19, 37, 20, 21, 39, 22, 40, 23, 41, 24, 42, 24, 43, 44 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 25, 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 }, conformers { { x { { -15591, 10, -4 }, { 9931, 10, -4 }, { 18145, 10, -4 }, { 26872, 10, -4 }, { 41346, 10, -4 }, { -11081, 10, -4 }, { -22832, 10, -4 }, { -3489, 10, -4 }, { -23984, 10, -4 }, { -32743, 10, -4 }, { -35047, 10, -4 }, { -13509, 10, -4 }, { -43804, 10, -4 }, { 20426, 10, -4 }, { -44956, 10, -4 }, { 32721, 10, -4 }, { 28887, 10, -4 }, { 15537, 10, -4 }, { 42916, 10, -4 }, { 14243, 10, -4 }, { 5593, 10, -4 }, { 3003, 10, -4 }, { -5645, 10, -4 }, { -6939, 10, -4 }, { -4101, 10, -4 }, { -313, 10, -3 }, { -8544, 10, -4 }, { -32073, 10, -4 }, { 11114, 10, -4 }, { -36101, 10, -4 }, { -15569, 10, -4 }, { -3646, 10, -4 }, { -13212, 10, -4 }, { -51528, 10, -4 }, { -53569, 10, -4 }, { -21625, 10, -4 }, { 34443, 10, -4 }, { 34943, 10, -4 }, { 52933, 10, -4 }, { 21914, 10, -4 }, { 6381, 10, -4 }, { 1992, 10, -4 }, { -13352, 10, -4 }, { -15685, 10, -4 } }, y { { -33687, 10, -4 }, { -28487, 10, -4 }, { -6737, 10, -4 }, { 14715, 10, -4 }, { -3649, 10, -4 }, { -21217, 10, -4 }, { -12216, 10, -4 }, { -23901, 10, -4 }, { -259, 10, -4 }, { -15912, 10, -4 }, { 7999, 10, -4 }, { 3907, 10, -4 }, { -7653, 10, -4 }, { -20024, 10, -4 }, { 43, 10, -2 }, { -25794, 10, -4 }, { 754, 10, -4 }, { 22803, 10, -4 }, { -17031, 10, -4 }, { 34867, 10, -4 }, { 18752, 10, -4 }, { 42878, 10, -4 }, { 26764, 10, -4 }, { 38828, 10, -4 }, { -17296, 10, -4 }, { -14996, 10, -4 }, { -31754, 10, -4 }, { -25215, 10, -4 }, { -38363, 10, -4 }, { 17349, 10, -4 }, { 13868, 10, -4 }, { 4434, 10, -4 }, { -3028, 10, -4 }, { -10537, 10, -4 }, { 10729, 10, -4 }, { -31743, 10, -4 }, { -36476, 10, -4 }, { 19639, 10, -4 }, { -20636, 10, -4 }, { 38131, 10, -4 }, { 9678, 10, -4 }, { 52269, 10, -4 }, { 23653, 10, -4 }, { 45069, 10, -4 } }, z { { 9435, 10, -4 }, { -6307, 10, -4 }, { -2632, 10, -4 }, { 113, 10, -3 }, { 3101, 10, -4 }, { 3983, 10, -4 }, { 2008, 10, -4 }, { -9115, 10, -4 }, { 9101, 10, -4 }, { -7086, 10, -4 }, { 7099, 10, -4 }, { 18898, 10, -4 }, { -9088, 10, -4 }, { -315, 10, -3 }, { -1995, 10, -4 }, { -702, 10, -4 }, { 503, 10, -4 }, { -911, 10, -4 }, { 2409, 10, -4 }, { 5972, 10, -4 }, { -9816, 10, -4 }, { 3952, 10, -4 }, { -11836, 10, -4 }, { -4952, 10, -4 }, { 11404, 10, -4 }, { -1551, 10, -3 }, { -14865, 10, -4 }, { -12661, 10, -4 }, { -4303, 10, -4 }, { 12537, 10, -4 }, { 22978, 10, -4 }, { 14233, 10, -4 }, { 27368, 10, -4 }, { -16157, 10, -4 }, { -3555, 10, -4 }, { 16812, 10, -4 }, { -1152, 10, -4 }, { 4843, 10, -4 }, { 449, 10, -3 }, { 12947, 10, -4 }, { -15705, 10, -4 }, { 9313, 10, -4 }, { -18829, 10, -4 }, { -6535, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017AC77B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 843915, 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 { 40597, 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 { "10006869 2 17471852503398155721", "104564 63 18120102675759339790", "10708813 3 18270120265312023060", "11370993 70 17764298844695406265", "12156800 1 17539931067217180649", "12293681 4 18188217507131927818", "12422481 6 17547327439589327345", "12539773 59 17703796946382859637", "12553582 1 18338254699025352688", "12788726 201 18190176789739547586", "13075007 39 17897757386081513161", "13122387 1 18266464380686340209", "13140716 1 18336824299233757754", "13402501 40 18264202526464959133", "138480 1 18411135874390700036", "14790565 3 17903922506682654548", "15003188 8 18124857200271951456", "17357779 13 18263355910874601044", "192875 21 18343862238354897163", "19930381 70 18122056765978631621", "20567600 299 18342734169510759965", "20621476 13 18337665437901855180", "20764821 26 17977386027613749932", "22113638 7 18342171215098808839", "22749437 52 17979632665103605009", "23559900 14 18196926893216661553", "3014063 31 18193833752238432725", "345986 75 17389917008217695146", "350125 39 17688604070207720015", "474 4 18412546492312496755", "5939293 188 18339641239117518222", "6443956 14 18410011013976907885", "653340 110 18124585384924460072", "9981440 41 17546996894067251913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46812, 10, -2 }, { 707, 10, -2 }, { 531, 10, -2 }, { 111, 10, -2 }, { 77, 10, -2 }, { 432, 10, -2 }, { -18, 10, -2 }, { -399, 10, -2 }, { 4, 10, -2 }, { -162, 10, -2 }, { 31, 10, -2 }, { 61, 10, -2 }, { 11, 10, -2 }, { 9, 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 { 1006168, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2552, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 202, 83, 9, 148, 133, 195, 137, 200, 50, 57, 155, 106, 54, 16, 168, 80, 27, 70, 88, 91, 187, 98, 186, 103, 142, 90, 130, 120, 58, 17, 41, 193, 184, 87, 28, 67, 89, 69, 116, 163, 95, 196, 118, 13, 179, 36, 59, 47, 203, 75, 85, 197, 154, 73, 194, 170, 77, 160, 162, 178, 10, 60, 127, 150, 26, 131, 158, 14, 6, 201, 86, 190, 135, 134, 45, 84, 61, 159, 113, 76, 126, 152, 34, 198, 177, 12, 82, 72, 209, 145, 181, 7, 11, 143, 207, 30, 121, 94, 92, 35, 167, 22, 153, 100, 25, 38, 39, 37, 105, 180, 166, 96, 56, 63, 109, 4, 64, 107, 141, 146, 68, 123, 49, 172, 33, 188, 53, 115, 117, 97, 112, 138, 189, 139, 102, 151, 1, 71, 128, 124, 114, 171, 192, 156, 157, 81, 20, 210, 119, 78, 66, 21, 24, 185, 79, 65, 161, 18, 110, 46, 204, 99, 211, 129, 140, 164, 52, 101, 15, 19, 32, 111, 55, 165, 125, 169, 93, 74, 31, 43, 2, 144, 48, 136, 23, 8, 182, 132, 199, 175, 29, 191, 44, 208, 206, 42, 108, 104, 176, 122, 173, 183, 62, 40, 147, 149, 51, 5, 205, 174 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.68", "10 -0.15", "11 -0.15", "12 0.14", "13 -0.15", "14 0.41", "15 -0.15", "16 -0.15", "17 0.72", "18 0.1", "19 0.16", "2 -0.87", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "28 0.15", "29 0.4", "3 -0.62", "30 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.4", "39 0.15", "4 -0.6", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.62", "6 0.42", "7 -0.14", "8 0.37", "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 { 6, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 4 donor", "4 3 4 5 17 cation", "6 18 20 21 22 23 24 rings", "6 3 5 14 16 17 19 rings", "6 7 9 10 11 13 15 rings" } } }, count { heavy-atom 24, 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 6 } } }