PC-Compounds ::= { { id { id cid 16189509 }, 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 }, element { 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 44, 16, 53, 5, 7, 10, 6, 8, 11, 6, 9, 26, 27, 28, 8, 29, 30, 31, 32, 13, 33, 34, 12, 35, 36, 14, 37, 38, 15, 39, 40, 41, 42, 16, 17, 18, 19, 20, 21, 43, 23, 45, 24, 46, 22, 47, 22, 48, 49, 25, 50, 25, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 9, below 26, 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 }, conformers { { x { { -884, 10, -4 }, { -33848, 10, -4 }, { 9812, 10, -4 }, { -1651, 10, -3 }, { 3085, 10, -4 }, { -6861, 10, -4 }, { 28, 10, -3 }, { -9519, 10, -4 }, { -3763, 10, -4 }, { 20562, 10, -4 }, { -25878, 10, -4 }, { 28666, 10, -4 }, { 6121, 10, -4 }, { -36015, 10, -4 }, { 39921, 10, -4 }, { -39523, 10, -4 }, { -41891, 10, -4 }, { 37685, 10, -4 }, { 52323, 10, -4 }, { -48979, 10, -4 }, { -51346, 10, -4 }, { -54891, 10, -4 }, { 48097, 10, -4 }, { 62735, 10, -4 }, { 60621, 10, -4 }, { 10653, 10, -4 }, { -1326, 10, -4 }, { -12215, 10, -4 }, { 4934, 10, -4 }, { -5603, 10, -4 }, { -16362, 10, -4 }, { -4143, 10, -4 }, { -12137, 10, -4 }, { -8259, 10, -4 }, { 1675, 10, -3 }, { 27368, 10, -4 }, { -20455, 10, -4 }, { -31268, 10, -4 }, { 32749, 10, -4 }, { 22703, 10, -4 }, { 13963, 10, -4 }, { 1087, 10, -3 }, { -39454, 10, -4 }, { -751, 10, -3 }, { 27961, 10, -4 }, { 54062, 10, -4 }, { -51836, 10, -4 }, { -5598, 10, -3 }, { -62261, 10, -4 }, { 4645, 10, -3 }, { 72485, 10, -4 }, { 68727, 10, -4 }, { -37518, 10, -4 } }, y { { 55578, 10, -4 }, { -29887, 10, -4 }, { 15151, 10, -4 }, { 6305, 10, -4 }, { 21563, 10, -4 }, { 12182, 10, -4 }, { 8215, 10, -4 }, { -974, 10, -4 }, { 34533, 10, -4 }, { 6213, 10, -4 }, { -2463, 10, -4 }, { 1197, 10, -4 }, { 43929, 10, -4 }, { -773, 10, -3 }, { -785, 10, -3 }, { -21201, 10, -4 }, { 104, 10, -3 }, { -21499, 10, -4 }, { -2374, 10, -4 }, { -2594, 10, -3 }, { -3698, 10, -4 }, { -17188, 10, -4 }, { -29869, 10, -4 }, { -10743, 10, -4 }, { -2449, 10, -3 }, { 24578, 10, -4 }, { 4292, 10, -4 }, { 17913, 10, -4 }, { 282, 10, -3 }, { 15913, 10, -4 }, { -4828, 10, -4 }, { -9648, 10, -4 }, { 32574, 10, -4 }, { 39595, 10, -4 }, { -2273, 10, -4 }, { 117, 10, -2 }, { -10548, 10, -4 }, { 3136, 10, -4 }, { 9678, 10, -4 }, { -4558, 10, -4 }, { 46982, 10, -4 }, { 3962, 10, -3 }, { 11631, 10, -4 }, { 52854, 10, -4 }, { -25785, 10, -4 }, { 8321, 10, -4 }, { -36424, 10, -4 }, { 3122, 10, -4 }, { -20874, 10, -4 }, { -40571, 10, -4 }, { -6555, 10, -4 }, { -31006, 10, -4 }, { -38772, 10, -4 } }, z { { 5831, 10, -4 }, { -13433, 10, -4 }, { 1998, 10, -4 }, { -7247, 10, -4 }, { -9475, 10, -4 }, { -16621, 10, -4 }, { 10784, 10, -4 }, { 3399, 10, -4 }, { -49, 10, -2 }, { -2333, 10, -4 }, { -14245, 10, -4 }, { 9626, 10, -4 }, { 1695, 10, -4 }, { -455, 10, -3 }, { 528, 10, -3 }, { -4601, 10, -4 }, { 4528, 10, -4 }, { 4271, 10, -4 }, { 2368, 10, -4 }, { 4494, 10, -4 }, { 13622, 10, -4 }, { 13605, 10, -4 }, { 256, 10, -4 }, { -1648, 10, -4 }, { -2704, 10, -4 }, { -16853, 10, -4 }, { -21886, 10, -4 }, { -24298, 10, -4 }, { 19056, 10, -4 }, { 15969, 10, -4 }, { 11027, 10, -4 }, { -656, 10, -4 }, { 191, 10, -3 }, { -13545, 10, -4 }, { -8146, 10, -4 }, { -8978, 10, -4 }, { -19297, 10, -4 }, { -21995, 10, -4 }, { 15283, 10, -4 }, { 16763, 10, -4 }, { -5301, 10, -4 }, { 10556, 10, -4 }, { 4637, 10, -4 }, { 12409, 10, -4 }, { 6525, 10, -4 }, { 3142, 10, -4 }, { 4592, 10, -4 }, { 2069, 10, -3 }, { 2068, 10, -3 }, { -574, 10, -4 }, { -3959, 10, -4 }, { -5834, 10, -4 }, { -11951, 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 "00F7084500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 664212, 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 { 40598, 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 { "10074138 170 18053090727401806921", "10928967 22 18262222383159497602", "11045515 52 18187362104196756788", "11089746 13 9295288335744714082", "11763715 3 18263383425200497068", "11809386 21 17973155137652562730", "11991303 11 17681834008018147325", "12107183 9 18341624698497286393", "12422481 6 17846782862507206478", "12516196 113 18408888455691492314", "12596602 18 17203326766600473642", "12633257 1 15984817164139468978", "12788726 201 18264790791061319676", "13103583 49 17846222163200764651", "13402501 40 18408044004865729018", "13533116 47 18046348802216884163", "13673619 4 17676212398818202707", "13955234 65 17979357787181064449", "14251757 5 18118108183062815325", "14251764 30 18408044013270514570", "14420673 8 18410017607042123819", "14713325 29 18123749751560397380", "14955137 171 18408892858038161011", "15042514 8 18266462009885920561", "15537594 2 18412262844050815934", "16110190 28 18343584070514002374", "17492 89 18193559102471365403", "17780758 139 18131350795707552787", "1813 80 18341062868691578613", "20567600 254 10879995735447997722", "21049683 271 18115878571319291020", "21716022 299 17750539405756081276", "21796203 349 18047789075689997731", "22849341 161 18338812190181018193", "22950370 63 18409451392517288394", "23559900 14 18266451182847685481", "2838139 119 9007061257642835818", "314194 84 18264209277952990822", "3421961 26 18338515360495802864", "3737641 26 18338517413707026346", "437815 12 18335414665218311117", "4409770 3 18118398441685736437", "463206 1 18262238927647587802", "5309563 4 18410289211803920238", "56633871 153 18342740728211183951", "6371009 1 9151178623578594166", "77188 2 18410576214403975992", "7918774 8 18334299768453613410", "7970288 3 18409166631806921426", "79837 15 17548979957856879960" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49279, 10, -2 }, { 1378, 10, -2 }, { 5, 10, 0 }, { 124, 10, -2 }, { 817, 10, -2 }, { 731, 10, -2 }, { -16, 10, -2 }, { -1738, 10, -2 }, { 249, 10, -2 }, { 18, 10, -2 }, { 16, 10, -2 }, { -121, 10, -2 }, { -4, 10, -2 }, { 27, 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 { 10344, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2776, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 94, 266, 319, 184, 310, 144, 333, 133, 229, 82, 335, 123, 216, 108, 278, 64, 114, 12, 253, 321, 302, 305, 275, 71, 70, 164, 212, 292, 8, 239, 318, 36, 341, 21, 157, 27, 112, 217, 220, 294, 281, 206, 131, 223, 339, 49, 315, 336, 126, 238, 267, 314, 160, 245, 261, 146, 155, 2, 100, 51, 236, 203, 6, 109, 320, 33, 54, 124, 233, 158, 127, 209, 13, 232, 301, 93, 88, 258, 308, 296, 113, 175, 79, 331, 214, 141, 10, 291, 306, 161, 211, 337, 191, 68, 121, 332, 269, 273, 22, 286, 322, 204, 195, 241, 246, 196, 190, 138, 115, 168, 143, 313, 330, 240, 181, 249, 59, 222, 225, 81, 18, 63, 293, 208, 197, 118, 309, 117, 342, 135, 256, 61, 46, 37, 186, 219, 75, 282, 323, 298, 173, 230, 110, 182, 234, 104, 156, 180, 207, 171, 98, 265, 228, 242, 122, 201, 257, 58, 312, 67, 215, 145, 53, 134, 178, 147, 149, 142, 163, 179, 116, 307, 185, 340, 295, 74, 86, 52, 317, 279, 167, 328, 39, 159, 210, 102, 300, 55, 120, 111, 150, 99, 255, 247, 69, 85, 130, 172, 187, 264, 252, 288, 137, 199, 19, 270, 194, 287, 73, 169, 139, 198, 65, 224, 271, 57, 35, 151, 42, 87, 50, 284, 140, 76, 254, 47, 250, 290, 62, 32, 28, 285, 274, 237, 165, 263, 183, 304, 29, 83, 213, 221, 227, 316, 166, 235, 289, 44, 248, 277, 43, 268, 188, 297, 231, 311, 205, 154, 192, 243, 343, 106, 176, 334, 299, 153, 262, 25, 329, 23, 272, 24, 38, 200, 40, 174, 107, 280, 80, 170, 48, 60, 92, 56, 105, 128, 3, 14, 283, 177, 15, 7, 218, 30, 31, 95, 162, 16, 260, 244, 148, 34, 327, 84, 276, 91, 303, 90, 101, 78, 5, 226, 326, 125, 9, 17, 189, 193, 20, 325, 119, 77, 89, 72, 97, 41, 4, 66, 251, 152, 338, 11, 103, 26, 45, 129, 259, 324, 96, 136, 132, 202 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.68", "10 0.27", "11 0.41", "12 0.14", "13 0.28", "14 -0.14", "15 -0.14", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.81", "4 -0.81", "43 0.15", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "51 0.15", "52 0.15", "53 0.45", "6 0.27", "7 0.27", "8 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 { 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 1 acceptor", "1 1 donor", "1 2 donor", "1 3 cation", "1 4 cation", "6 14 16 17 20 21 22 rings", "6 15 18 19 23 24 25 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 25, 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 3 } } }