PC-Compounds ::= { { id { id cid 67694066 }, 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 }, 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, 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, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 30, 30, 30 }, aid2 { 19, 29, 13, 18, 16, 20, 14, 19, 29, 9, 13, 14, 11, 29, 42, 10, 31, 32, 16, 33, 34, 12, 19, 35, 17, 36, 37, 38, 39, 15, 18, 21, 40, 41, 22, 23, 24, 26, 27, 28, 43, 26, 44, 27, 45, 25, 46, 28, 30, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 19, below 35, 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 }, conformers { { x { { 59975, 10, -4 }, { -39952, 10, -4 }, { -15442, 10, -4 }, { -18517, 10, -4 }, { 54952, 10, -4 }, { 4862, 10, -3 }, { -36478, 10, -4 }, { 3738, 10, -3 }, { -39695, 10, -4 }, { -38725, 10, -4 }, { 37875, 10, -4 }, { 37283, 10, -4 }, { -46139, 10, -4 }, { -26055, 10, -4 }, { -24263, 10, -4 }, { -24831, 10, -4 }, { 23373, 10, -4 }, { -31223, 10, -4 }, { 50907, 10, -4 }, { -2652, 10, -4 }, { -15274, 10, -4 }, { 15496, 10, -4 }, { 18235, 10, -4 }, { -29036, 10, -4 }, { -20103, 10, -4 }, { 2485, 10, -4 }, { 5224, 10, -4 }, { -13269, 10, -4 }, { 47722, 10, -4 }, { -17873, 10, -4 }, { -33112, 10, -4 }, { -49885, 10, -4 }, { -46086, 10, -4 }, { -41201, 10, -4 }, { 29674, 10, -4 }, { 41421, 10, -4 }, { 4372, 10, -3 }, { -53284, 10, -4 }, { -51691, 10, -4 }, { -22623, 10, -4 }, { -24703, 10, -4 }, { 29234, 10, -4 }, { -973, 10, -3 }, { 19397, 10, -4 }, { 24264, 10, -4 }, { -34374, 10, -4 }, { -3211, 10, -4 }, { 127, 10, -3 }, { -6287, 10, -4 }, { -7707, 10, -4 }, { -1912, 10, -3 }, { -24987, 10, -4 } }, y { { -15218, 10, -4 }, { -9786, 10, -4 }, { 34168, 10, -4 }, { 3662, 10, -4 }, { -2545, 10, -4 }, { -19295, 10, -4 }, { 6464, 10, -4 }, { -6045, 10, -4 }, { 19993, 10, -4 }, { 30055, 10, -4 }, { -401, 10, -4 }, { 1485, 10, -3 }, { -478, 10, -4 }, { -6, 10, -2 }, { -14291, 10, -4 }, { 30599, 10, -4 }, { 19951, 10, -4 }, { -18137, 10, -4 }, { -5222, 10, -4 }, { 29491, 10, -4 }, { -23127, 10, -4 }, { 22566, 10, -4 }, { 22104, 10, -4 }, { -30705, 10, -4 }, { -3955, 10, -3 }, { 27336, 10, -4 }, { 26875, 10, -4 }, { -35783, 10, -4 }, { -13863, 10, -4 }, { -53071, 10, -4 }, { 23012, 10, -4 }, { 19883, 10, -4 }, { 27903, 10, -4 }, { 39944, 10, -4 }, { -4813, 10, -4 }, { 19025, 10, -4 }, { 18813, 10, -4 }, { -5729, 10, -4 }, { 6658, 10, -4 }, { 20849, 10, -4 }, { 38247, 10, -4 }, { -4583, 10, -4 }, { -20336, 10, -4 }, { 20961, 10, -4 }, { 20127, 10, -4 }, { -33597, 10, -4 }, { 29505, 10, -4 }, { 28532, 10, -4 }, { -42611, 10, -4 }, { -56627, 10, -4 }, { -52894, 10, -4 }, { -60232, 10, -4 } }, z { { 206, 10, -4 }, { -12363, 10, -4 }, { 1574, 10, -4 }, { 19499, 10, -4 }, { -22225, 10, -4 }, { 23521, 10, -4 }, { 4912, 10, -4 }, { 8117, 10, -4 }, { 9144, 10, -4 }, { -2248, 10, -4 }, { -517, 10, -3 }, { -4808, 10, -4 }, { -3447, 10, -4 }, { 10812, 10, -4 }, { 5532, 10, -4 }, { -8483, 10, -4 }, { -3129, 10, -4 }, { -594, 10, -3 }, { -11001, 10, -4 }, { 26, 10, -4 }, { 11567, 10, -4 }, { -14339, 10, -4 }, { 966, 10, -3 }, { -11577, 10, -4 }, { -5534, 10, -4 }, { -12763, 10, -4 }, { 11237, 10, -4 }, { 6034, 10, -4 }, { 1261, 10, -3 }, { -11426, 10, -4 }, { 17365, 10, -4 }, { 13191, 10, -4 }, { -10062, 10, -4 }, { 1809, 10, -4 }, { -10945, 10, -4 }, { -14088, 10, -4 }, { 3166, 10, -4 }, { 3018, 10, -4 }, { -9586, 10, -4 }, { -13007, 10, -4 }, { -16334, 10, -4 }, { 13997, 10, -4 }, { 20483, 10, -4 }, { -24356, 10, -4 }, { 18483, 10, -4 }, { -20597, 10, -4 }, { -21751, 10, -4 }, { 21221, 10, -4 }, { 10806, 10, -4 }, { -9429, 10, -4 }, { -22306, 10, -4 }, { -7194, 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 "0408EDF200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 746276, 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 { 40631, 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 18338500986110350997", "10928967 22 18337401533910808522", "11014199 57 18122911103218977294", "11186622 123 18263931093570133916", "11200772 71 18189357752666914996", "11513181 2 18125721192957410030", "12633257 1 18129958818076209193", "12712778 12 18337656543520308088", "12717326 68 17692779977322060866", "12788726 201 18336271154584846906", "14251757 5 18338248097850438566", "14279260 333 17459192877067016426", "14659021 117 18339347665001936176", "15001296 14 18335136548367936128", "15297060 5 17985259673261147931", "15320294 125 17970054544689706434", "15484559 13 15369753345064772076", "16728300 4 17823695266144798515", "17627616 140 17976540516189085663", "20511986 3 17677047941819542944", "20764821 26 17978231560872492598", "20775438 99 17264085917238695039", "20775530 9 18195814200091758278", "21133410 171 17547521258393960886", "21344244 246 17976524028616810293", "21703447 108 17767958001943295785", "23516275 137 17615157411222420138", "238918 7 18057882442563073046", "3027735 51 18268707208350046591", "3383291 50 18341891866637324603", "354706 35 16315826552736334351", "4394409 98 18264187150656256103", "44344687 77 17397549087989324499", "44880168 125 17916046627764238910", "463206 1 18339367473290566945", "5085150 59 18120637059917300661", "508706 21 18271816708748573390", "5265222 85 18264222338907210724", "5309563 4 17259065619528067559" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58193, 10, -2 }, { 1143, 10, -2 }, { 611, 10, -2 }, { 164, 10, -2 }, { 149, 10, -1 }, { 396, 10, -2 }, { -18, 10, -2 }, { 427, 10, -2 }, { 77, 10, -2 }, { -569, 10, -2 }, { 13, 10, -1 }, { 114, 10, -2 }, { 37, 10, -2 }, { -172, 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 { 1244465, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 324, 10, 0 } } } } }, 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 { 4, 134, 248, 47, 227, 221, 19, 7, 154, 112, 257, 260, 259, 130, 13, 197, 222, 212, 188, 200, 141, 140, 58, 170, 148, 190, 87, 41, 73, 232, 226, 146, 74, 252, 90, 189, 219, 151, 11, 269, 55, 166, 6, 268, 21, 147, 187, 164, 79, 40, 133, 59, 258, 145, 223, 231, 206, 33, 201, 143, 263, 96, 1, 236, 12, 246, 207, 173, 14, 5, 266, 25, 233, 94, 157, 234, 42, 184, 111, 210, 265, 109, 250, 64, 26, 103, 229, 267, 51, 228, 126, 81, 138, 203, 127, 247, 2, 52, 68, 249, 198, 22, 205, 98, 108, 218, 262, 160, 132, 209, 162, 20, 18, 238, 88, 185, 17, 215, 101, 253, 195, 50, 93, 65, 62, 245, 158, 163, 199, 139, 35, 23, 256, 153, 107, 70, 175, 150, 131, 196, 159, 53, 120, 89, 92, 224, 225, 57, 24, 83, 172, 142, 244, 82, 208, 144, 116, 169, 125, 29, 119, 78, 230, 149, 235, 129, 54, 135, 77, 186, 251, 128, 171, 220, 264, 155, 123, 46, 30, 202, 213, 118, 165, 254, 48, 102, 192, 243, 91, 39, 15, 60, 72, 80, 124, 110, 121, 97, 178, 61, 106, 161, 117, 179, 37, 156, 85, 261, 176, 191, 216, 86, 84, 63, 239, 137, 136, 115, 3, 32, 174, 67, 167, 152, 95, 181, 28, 75, 76, 43, 9, 237, 217, 45, 183, 99, 113, 31, 270, 214, 8, 193, 255, 114, 168, 194, 240, 27, 10, 182, 100, 38, 56, 34, 204, 71, 36, 69, 242, 44, 66, 49, 16, 177, 180, 211, 122, 104, 241, 105 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.28", "11 0.36", "12 0.14", "13 0.58", "14 0.54", "15 0.09", "16 0.28", "17 -0.14", "18 0.08", "19 0.65", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.77", "3 -0.36", "30 0.14", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.57", "7 -0.66", "8 -0.73", "9 0.3" } }, { 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 { 82, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "5 1 8 11 19 29 rings", "6 15 18 21 24 25 28 rings", "6 17 20 22 23 26 27 rings", "6 2 7 13 14 15 18 rings" } } }, count { heavy-atom 30, 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 12 } } }