PC-Compounds ::= { { id { id cid 69886287 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 12, 7, 32, 33, 12, 13, 34, 19, 20, 16, 7, 8, 12, 22, 9, 23, 10, 24, 25, 11, 26, 27, 11, 28, 29, 30, 31, 14, 16, 35, 15, 36, 37, 17, 18, 19, 38, 20, 39, 21, 40, 41, 42, 43 }, order { double, single, single, single, single, single, single, double, single, triple, single, single, 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, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 12, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 9, bottom 6, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 14, bottom 16, 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 }, conformers { { x { { 11851, 10, -4 }, { 9942, 10, -4 }, { 3335, 10, -4 }, { -34663, 10, -4 }, { 2733, 10, -4 }, { 19366, 10, -4 }, { 22252, 10, -4 }, { 32323, 10, -4 }, { 32366, 10, -4 }, { 42438, 10, -4 }, { 45213, 10, -4 }, { 11178, 10, -4 }, { -5289, 10, -4 }, { -19949, 10, -4 }, { -25112, 10, -4 }, { -813, 10, -4 }, { -23934, 10, -4 }, { -31059, 10, -4 }, { -28823, 10, -4 }, { -3563, 10, -3 }, { -27724, 10, -4 }, { 13615, 10, -4 }, { 26681, 10, -4 }, { 3692, 10, -3 }, { 30238, 10, -4 }, { 349, 10, -2 }, { 28216, 10, -4 }, { 51807, 10, -4 }, { 38736, 10, -4 }, { 51987, 10, -4 }, { 50369, 10, -4 }, { 3646, 10, -4 }, { 12084, 10, -4 }, { 3783, 10, -4 }, { -4488, 10, -4 }, { -21188, 10, -4 }, { -26321, 10, -4 }, { -19348, 10, -4 }, { -32116, 10, -4 }, { -40338, 10, -4 }, { -33472, 10, -4 }, { -31618, 10, -4 }, { -17262, 10, -4 } }, y { { -1869, 10, -4 }, { 2602, 10, -3 }, { -12717, 10, -4 }, { 19599, 10, -4 }, { -46641, 10, -4 }, { 4896, 10, -4 }, { 19084, 10, -4 }, { -2615, 10, -4 }, { 19188, 10, -4 }, { -2336, 10, -4 }, { 11868, 10, -4 }, { -3404, 10, -4 }, { -22062, 10, -4 }, { -20228, 10, -4 }, { -6258, 10, -4 }, { -35804, 10, -4 }, { 3494, 10, -4 }, { -3096, 10, -4 }, { 16153, 10, -4 }, { 9858, 10, -4 }, { 26869, 10, -4 }, { 5934, 10, -4 }, { 24788, 10, -4 }, { 2015, 10, -4 }, { -13041, 10, -4 }, { 29561, 10, -4 }, { 1481, 10, -3 }, { -697, 10, -3 }, { -8374, 10, -4 }, { 11596, 10, -4 }, { 17442, 10, -4 }, { 26504, 10, -4 }, { 35641, 10, -4 }, { -13305, 10, -4 }, { -20292, 10, -4 }, { -22582, 10, -4 }, { -27447, 10, -4 }, { 1277, 10, -4 }, { -10453, 10, -4 }, { 12835, 10, -4 }, { 24152, 10, -4 }, { 36383, 10, -4 }, { 28399, 10, -4 } }, z { { 13894, 10, -4 }, { 1288, 10, -4 }, { -4861, 10, -4 }, { 4964, 10, -4 }, { -293, 10, -3 }, { -7788, 10, -4 }, { -2557, 10, -4 }, { -11083, 10, -4 }, { 8987, 10, -4 }, { 378, 10, -4 }, { 5181, 10, -4 }, { 1726, 10, -4 }, { 2004, 10, -4 }, { -2196, 10, -4 }, { 314, 10, -4 }, { -766, 10, -4 }, { -9529, 10, -4 }, { 12478, 10, -4 }, { -6733, 10, -4 }, { 1429, 10, -3 }, { -1706, 10, -3 }, { -17104, 10, -4 }, { -10837, 10, -4 }, { -19911, 10, -4 }, { -1377, 10, -3 }, { 11536, 10, -4 }, { 18125, 10, -4 }, { -2923, 10, -4 }, { 8749, 10, -4 }, { 13792, 10, -4 }, { -2739, 10, -4 }, { -671, 10, -3 }, { 3875, 10, -4 }, { -14998, 10, -4 }, { 128, 10, -2 }, { -12865, 10, -4 }, { 3095, 10, -4 }, { -19113, 10, -4 }, { 20376, 10, -4 }, { 23601, 10, -4 }, { -25971, 10, -4 }, { -1329, 10, -3 }, { -1989, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042A614F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 321546, 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 { 40596, 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 { "10165383 225 18194148272798792877", "104564 63 16249969513195672335", "12077114 3 18187357727403210981", "121448 382 18128233744477192143", "12173636 292 18341335586525384527", "12422481 6 17826206546840357330", "12633257 1 18269283515583680377", "128993 33 18335708247333574849", "13004483 165 17621312867735636518", "13140716 1 18412827949676139562", "13583140 156 16878489228912408844", "14251751 93 18409165515146339011", "14251757 5 18265356039175315100", "18186145 218 18272377459968356108", "18219364 16 18410013208863412449", "20510252 161 18198060476894070475", "20671657 1 18125161537501957799", "21033648 29 18340474626019285672", "21041028 32 17330567444913554231", "21524375 3 18335143106883652547", "21731228 192 18408045117182370763", "23175994 123 17184762290587053231", "23402539 116 18055064634642289863", "23557571 272 17693381444210032110", "238 59 18047443679253026109", "350125 39 18411705412987704627", "633830 44 17917437471196797740", "6992083 37 18043529619336438646", "7226269 152 18131066009790903720", "81228 2 17832708246119876091", "9862522 239 18187912959257885158" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40638, 10, -2 }, { 743, 10, -2 }, { 405, 10, -2 }, { 124, 10, -2 }, { 369, 10, -2 }, { 435, 10, -2 }, { -2, 10, -2 }, { -482, 10, -2 }, { -106, 10, -2 }, { -122, 10, -2 }, { 76, 10, -2 }, { -65, 10, -2 }, { -59, 10, -2 }, { 84, 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 { 838702, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2274, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 69, 283, 114, 173, 52, 77, 204, 233, 279, 240, 163, 107, 130, 285, 243, 255, 23, 160, 223, 267, 222, 275, 57, 242, 231, 68, 29, 83, 106, 103, 273, 84, 71, 70, 286, 95, 53, 219, 280, 104, 65, 44, 182, 56, 92, 128, 270, 58, 269, 109, 28, 230, 210, 225, 166, 195, 158, 119, 54, 282, 207, 247, 33, 237, 206, 174, 156, 235, 81, 143, 135, 60, 175, 148, 62, 45, 132, 249, 197, 34, 19, 238, 271, 193, 169, 232, 205, 138, 180, 16, 264, 209, 13, 85, 278, 102, 139, 251, 50, 39, 63, 263, 185, 167, 18, 220, 241, 88, 159, 78, 234, 11, 245, 268, 261, 294, 80, 127, 199, 258, 6, 194, 55, 66, 59, 248, 215, 7, 43, 260, 276, 142, 9, 76, 2, 137, 93, 72, 40, 147, 164, 287, 236, 17, 177, 122, 100, 12, 211, 27, 244, 20, 218, 96, 117, 216, 266, 124, 191, 113, 259, 116, 214, 176, 162, 172, 37, 89, 153, 239, 202, 203, 149, 131, 115, 293, 108, 217, 277, 75, 51, 250, 133, 140, 257, 189, 171, 46, 129, 228, 10, 111, 161, 118, 90, 213, 120, 3, 98, 73, 179, 224, 126, 208, 30, 262, 212, 64, 48, 227, 157, 150, 125, 112, 274, 192, 188, 229, 221, 22, 49, 284, 35, 190, 265, 25, 178, 170, 281, 31, 91, 47, 101, 141, 288, 184, 256, 292, 289, 4, 290, 252, 61, 14, 5, 254, 246, 183, 226, 21, 41, 136, 152, 200, 36, 253, 201, 165, 186, 79, 291, 38, 196, 146, 87, 123, 272, 198, 67, 154, 32, 99, 15, 8, 181, 151, 86, 187, 26, 134, 94, 145, 24, 110, 155, 82, 42, 168, 105, 97, 144, 74, 121 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "12 0.57", "13 0.5", "14 0.14", "15 -0.14", "16 0.36", "17 -0.15", "18 -0.15", "19 0.17", "2 -0.99", "20 0.16", "21 0.14", "3 -0.73", "32 0.36", "33 0.36", "34 0.37", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "5 -0.56", "6 0.06", "7 0.27" } }, { 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 { 62, 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 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 4 15 17 18 19 20 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }