PC-Compound ::= { id { id cid 244839 }, 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, o, o, o, o, o, o, n, n, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 10, 32, 11, 33, 12, 34, 13, 36, 14, 37, 15, 38, 17, 41, 16, 18, 35, 16, 19, 11, 12, 24, 13, 25, 14, 26, 15, 27, 16, 28, 17, 29, 30, 31, 19, 20, 21, 22, 39, 23, 40, 23, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 24, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 25, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 14, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 11, bottom 15, below 27, parity any, type tetrahedral }, tetrahedral { center 14, above 5, top 16, bottom 12, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 6, top 13, bottom 17, below 29, 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 { { -6734, 10, -4 }, { -27287, 10, -4 }, { -14105, 10, -4 }, { -19208, 10, -4 }, { 10777, 10, -4 }, { -51995, 10, -4 }, { -58768, 10, -4 }, { 28614, 10, -4 }, { 19221, 10, -4 }, { -9582, 10, -4 }, { -24302, 10, -4 }, { -5808, 10, -4 }, { -28225, 10, -4 }, { 885, 10, -3 }, { -42715, 10, -4 }, { 18916, 10, -4 }, { -4514, 10, -3 }, { 36069, 10, -4 }, { 30008, 10, -4 }, { 47252, 10, -4 }, { 35283, 10, -4 }, { 5237, 10, -3 }, { 46508, 10, -4 }, { -3075, 10, -4 }, { -30764, 10, -4 }, { -7817, 10, -4 }, { -26625, 10, -4 }, { 10758, 10, -4 }, { -45054, 10, -4 }, { -43336, 10, -4 }, { -38812, 10, -4 }, { -9264, 10, -4 }, { -21804, 10, -4 }, { -11678, 10, -4 }, { 30179, 10, -4 }, { -10684, 10, -4 }, { 19714, 10, -4 }, { -49963, 10, -4 }, { 51785, 10, -4 }, { 30799, 10, -4 }, { -60018, 10, -4 }, { 61078, 10, -4 }, { 50714, 10, -4 } }, y { { -21732, 10, -4 }, { -3344, 10, -4 }, { -27395, 10, -4 }, { 15522, 10, -4 }, { -25557, 10, -4 }, { -461, 10, -4 }, { 2571, 10, -3 }, { -11236, 10, -4 }, { 156, 10, -3 }, { -11384, 10, -4 }, { -6942, 10, -4 }, { -1623, 10, -3 }, { 4671, 10, -4 }, { -20761, 10, -4 }, { 9842, 10, -4 }, { -9721, 10, -4 }, { 21714, 10, -4 }, { 27, 10, -3 }, { 8095, 10, -4 }, { 4381, 10, -4 }, { 20803, 10, -4 }, { 17057, 10, -4 }, { 25137, 10, -4 }, { -3042, 10, -4 }, { -15536, 10, -4 }, { -8419, 10, -4 }, { 1435, 10, -4 }, { -29288, 10, -4 }, { 1301, 10, -3 }, { 18897, 10, -4 }, { 30252, 10, -4 }, { -18463, 10, -4 }, { 4368, 10, -4 }, { -30199, 10, -4 }, { -19224, 10, -4 }, { 13319, 10, -4 }, { -29366, 10, -4 }, { -3461, 10, -4 }, { -1908, 10, -4 }, { 27157, 10, -4 }, { 33209, 10, -4 }, { 20681, 10, -4 }, { 34942, 10, -4 } }, z { { 17825, 10, -4 }, { 23248, 10, -4 }, { -9135, 10, -4 }, { 2872, 10, -4 }, { -20509, 10, -4 }, { -2225, 10, -4 }, { -7141, 10, -4 }, { 4356, 10, -4 }, { -11203, 10, -4 }, { 8438, 10, -4 }, { 9776, 10, -4 }, { -574, 10, -3 }, { 371, 10, -4 }, { -7156, 10, -4 }, { 113, 10, -3 }, { -4893, 10, -4 }, { -8211, 10, -4 }, { 409, 10, -3 }, { -57, 10, -2 }, { 11351, 10, -4 }, { -8549, 10, -4 }, { 8387, 10, -4 }, { -1383, 10, -4 }, { 11294, 10, -4 }, { 7646, 10, -4 }, { -13148, 10, -4 }, { -998, 10, -3 }, { -529, 10, -4 }, { 1136, 10, -3 }, { -18638, 10, -4 }, { -5615, 10, -4 }, { 26627, 10, -4 }, { 25493, 10, -4 }, { -18126, 10, -4 }, { 10368, 10, -4 }, { -1247, 10, -4 }, { -21007, 10, -4 }, { -1125, 10, -3 }, { 18928, 10, -4 }, { -16119, 10, -4 }, { -13205, 10, -4 }, { 13796, 10, -4 }, { -3463, 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 "0003BC6700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 528185, 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 { 91505, 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 { "10498660 4 18059862813148756176", "10763959 59 18335709304169706676", "11370993 144 17603579764488588898", "11552529 35 17027689822034610602", "11725454 13 18334568015178679859", "12107183 9 18188475879779740074", "12363563 72 12541246857802086746", "12403259 118 18188206619215368712", "12403259 415 18339093622018027967", "12633257 1 16008749142903861540", "12760667 363 7997701878183337665", "12892183 10 17677056866291930066", "13103583 49 11747218992411800469", "13402501 40 18335416846540198429", "13583140 156 18114188570132868250", "14251764 30 12031498947855113757", "14251764 38 18265899059974677833", "14468879 13 18410018749175747139", "14576447 43 10663833987859486580", "14957384 54 18336823186668325616", "15061688 2 18409445869316017803", "15188451 53 15575284327937950075", "15238133 3 17894917339036335788", "15840311 113 17911537406927069633", "17834072 32 18340771532739202124", "193927 3 10809611611387780328", "20715895 44 18191019011304288933", "20871999 31 13254802317495305067", "21304303 282 17557957766919407990", "21401589 2 18336274496080245529", "21475661 188 18187364294302490564", "21713013 43 11887959825945154665", "21756936 100 17755876560605879508", "21864079 5 18118693355598811252", "22950370 63 9727632834435010557", "23227448 37 18341331209837516127", "235170 7 14261356821127703848", "23559900 14 18194121807195140235", "2838139 119 18411128151939249156", "3268164 11 17130146644426232134", "328317 168 18131348622211104741", "3472631 163 18261386711931058829", "351380 180 18334010562456304377", "474 4 18338517439359915013", "5104073 3 18115031797321149081", "6327066 14 18341607152981330220", "6328613 192 18114192938937774700", "9981440 41 18113338600837930667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42228, 10, -2 }, { 1164, 10, -2 }, { 305, 10, -2 }, { 145, 10, -2 }, { 359, 10, -2 }, { 6, 10, -2 }, { 3, 10, -1 }, { -1157, 10, -2 }, { 8, 10, -1 }, { 79, 10, -2 }, { -103, 10, -2 }, { 16, 10, -2 }, { 69, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 883649, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2395, 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 { 1, 109, 526, 2, 379, 392, 69, 338, 253, 501, 153, 128, 462, 61, 245, 113, 203, 7, 411, 208, 16, 124, 376, 413, 463, 337, 155, 73, 54, 560, 221, 46, 8, 91, 178, 44, 305, 3, 6, 387, 116, 339, 342, 34, 513, 24, 58, 554, 581, 285, 242, 130, 272, 396, 176, 213, 346, 354, 27, 64, 199, 104, 294, 210, 29, 437, 119, 112, 477, 405, 12, 98, 533, 502, 333, 80, 284, 117, 311, 566, 26, 121, 362, 402, 4, 504, 429, 13, 89, 161, 426, 372, 446, 508, 55, 239, 226, 246, 11, 174, 571, 209, 140, 108, 275, 19, 331, 5, 309, 412, 567, 22, 186, 147, 288, 143, 131, 400, 232, 283, 270, 489, 308, 66, 266, 52, 39, 529, 60, 41, 38, 18, 517, 432, 306, 238, 90, 137, 170, 65, 377, 268, 149, 479, 214, 518, 35, 383, 62, 32, 249, 118, 148, 394, 488, 165, 21, 67, 563, 227, 151, 76, 485, 244, 139, 14, 435, 287, 382, 145 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "35", "1 -0.68", "10 0.28", "11 0.28", "12 0.28", "13 0.28", "14 0.46", "15 0.28", "16 0.01", "17 0.28", "18 -0.15", "19 0.23", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.68", "32 0.4", "33 0.4", "34 0.4", "35 0.27", "36 0.4", "37 0.4", "38 0.4", "39 0.15", "4 -0.68", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "5 -0.68", "6 -0.68", "7 -0.68", "8 0.03", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "18", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 donor", "3 8 9 16 cation", "5 8 9 16 18 19 rings", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 6, atom-chiral-def 1, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }