PC-Compounds ::= { { id { id cid 44451223 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 20 }, aid2 { 7, 15, 33, 19, 34, 21, 6, 7, 22, 23, 11, 12, 9, 10, 13, 14, 10, 21, 24, 16, 25, 17, 26, 15, 27, 18, 28, 19, 20, 29, 20, 30, 19, 31, 32 }, order { double, single, single, single, single, triple, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 7, lbottom 21, right 10, rtop 24, rbottom 8, parity opposite, type planar } }, 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 }, conformers { { x { { 21115, 10, -4 }, { -51219, 10, -4 }, { -63962, 10, -4 }, { -11269, 10, -4 }, { 21478, 10, -4 }, { 36534, 10, -4 }, { 14638, 10, -4 }, { -22514, 10, -4 }, { -41, 10, -3 }, { -7993, 10, -4 }, { 43147, 10, -4 }, { 43834, 10, -4 }, { -30044, 10, -4 }, { -28913, 10, -4 }, { -4397, 10, -3 }, { 57063, 10, -4 }, { 5775, 10, -3 }, { -42839, 10, -4 }, { -50368, 10, -4 }, { 64364, 10, -4 }, { -6421, 10, -4 }, { 18011, 10, -4 }, { 18536, 10, -4 }, { -3439, 10, -4 }, { 37569, 10, -4 }, { 38795, 10, -4 }, { -25069, 10, -4 }, { -23182, 10, -4 }, { 62213, 10, -4 }, { 63435, 10, -4 }, { -47695, 10, -4 }, { 75198, 10, -4 }, { -45128, 10, -4 }, { -66606, 10, -4 } }, y { { 16889, 10, -4 }, { -7183, 10, -4 }, { -519, 10, -3 }, { 30692, 10, -4 }, { -6971, 10, -4 }, { -6081, 10, -4 }, { 6541, 10, -4 }, { -4153, 10, -4 }, { 7333, 10, -4 }, { -378, 10, -3 }, { -7199, 10, -4 }, { -4139, 10, -4 }, { -5511, 10, -4 }, { -3142, 10, -4 }, { -5857, 10, -4 }, { -6377, 10, -4 }, { -3317, 10, -4 }, { -3489, 10, -4 }, { -4847, 10, -4 }, { -4436, 10, -4 }, { 20218, 10, -4 }, { -13635, 10, -4 }, { -1139, 10, -3 }, { -13586, 10, -4 }, { -8692, 10, -4 }, { -3231, 10, -4 }, { -6305, 10, -4 }, { -2082, 10, -4 }, { -7243, 10, -4 }, { -1798, 10, -4 }, { -2694, 10, -4 }, { -3793, 10, -4 }, { -7735, 10, -4 }, { -4364, 10, -4 } }, z { { -2246, 10, -4 }, { -19927, 10, -4 }, { 4687, 10, -4 }, { -2588, 10, -4 }, { 1024, 10, -4 }, { 482, 10, -4 }, { -507, 10, -4 }, { 2504, 10, -4 }, { 111, 10, -4 }, { 1792, 10, -4 }, { -11748, 10, -4 }, { 12206, 10, -4 }, { -9159, 10, -4 }, { 14857, 10, -4 }, { -8469, 10, -4 }, { -12253, 10, -4 }, { 11703, 10, -4 }, { 15548, 10, -4 }, { 3884, 10, -4 }, { -528, 10, -4 }, { -1373, 10, -4 }, { -6965, 10, -4 }, { 10618, 10, -4 }, { 2831, 10, -4 }, { -20955, 10, -4 }, { 21792, 10, -4 }, { -18803, 10, -4 }, { 24038, 10, -4 }, { -21776, 10, -4 }, { 20832, 10, -4 }, { 25238, 10, -4 }, { -92, 10, -3 }, { -27489, 10, -4 }, { 1401, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A6459700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 536006, 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 { 30451, 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 { "10 15 13110953211792949078", "10354089 29 15123789583512815546", "10366900 7 18409450280584989490", "10447042 23 18040429980610741538", "10803635 8 16950279615754607563", "11045977 3 15913322520102694898", "11265709 11 18408886239151114516", "11287383 113 15285644308880526402", "11315181 36 17385448713421346112", "11796584 16 16732699446051704170", "12236239 1 17775288287642796875", "12516196 113 18413671322302458136", "12553582 1 18408888438421958658", "12596602 18 16128654163047156394", "12788726 201 18187920625695692952", "13533116 47 16271935874402102382", "13583140 156 15123508056231567209", "13668630 136 18410016554532328671", "13685833 64 18334581269479417083", "13862211 1 18408882940827045922", "14251752 14 16009022874133665226", "14341114 176 15913331303606032674", "14840074 17 18272651251074845718", "15183329 4 15068618275604853882", "15537594 2 18408039615213791698", "15880784 105 17060621109555339858", "17844677 252 15791737394668570271", "1813 80 18342189855183170012", "18222031 100 18342174471153302948", "19141452 34 17775000223622038006", "200 152 18186800266322749504", "21236236 1 18338235960104548585", "21267235 1 18408612460734140635", "21641784 216 17895489028942451492", "22079108 93 15984811654361196174", "22224240 67 17846769733783634322", "23175994 123 18186806906991314933", "23198884 109 14345793846910678929", "23402539 116 18413670206048668001", "23536379 177 15213016042437706706", "23559900 14 17749390424731879404", "23569914 2 15621960559131329232", "23569943 247 17842292375763864686", "23845131 108 17050507552395428904", "3004659 81 16009025065194818586", "314173 85 18341615910234614528", "329604 57 17821451257438652660", "34797466 226 16878239609887546110", "351380 3 18408886235087995954", "4325135 7 18272092717149534260", "4340502 62 14908188555186038692", "5283173 99 15719665489999838484", "67856867 119 16916778664676730769", "7495541 125 17240490246955264014", "8863177 126 17678755650570046011", "9663363 56 18408599266890025944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40958, 10, -2 }, { 1585, 10, -2 }, { 152, 10, -2 }, { 137, 10, -2 }, { 55, 10, -1 }, { 168, 10, -2 }, { -5, 10, -2 }, { -635, 10, -2 }, { -28, 10, -2 }, { -41, 10, -2 }, { -21, 10, -2 }, { -56, 10, -2 }, { -36, 10, -2 }, { 0, 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 { 878878, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2229, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 265, 52, 76, 12, 147, 187, 136, 146, 160, 45, 227, 25, 95, 190, 244, 157, 257, 195, 139, 253, 97, 279, 274, 202, 94, 111, 297, 80, 214, 205, 275, 256, 158, 251, 59, 140, 169, 215, 138, 266, 217, 210, 10, 75, 223, 135, 194, 57, 222, 184, 44, 64, 175, 241, 277, 61, 153, 103, 228, 143, 281, 264, 180, 71, 273, 91, 96, 113, 280, 263, 48, 125, 258, 282, 172, 87, 155, 176, 68, 293, 38, 189, 110, 145, 6, 70, 174, 199, 124, 24, 254, 235, 88, 9, 218, 203, 41, 285, 183, 236, 133, 149, 250, 284, 119, 40, 137, 278, 115, 206, 230, 260, 234, 8, 104, 142, 74, 141, 127, 2, 35, 213, 150, 243, 112, 65, 289, 162, 81, 46, 152, 232, 19, 50, 73, 295, 231, 3, 233, 164, 246, 62, 259, 261, 102, 23, 288, 116, 33, 60, 144, 36, 4, 63, 207, 171, 118, 26, 212, 130, 272, 13, 27, 216, 249, 37, 156, 121, 286, 54, 101, 151, 173, 5, 290, 191, 18, 22, 159, 28, 120, 14, 186, 204, 245, 53, 287, 56, 105, 166, 49, 296, 291, 93, 82, 242, 32, 128, 188, 129, 47, 268, 276, 79, 225, 34, 126, 170, 85, 114, 185, 248, 30, 163, 78, 269, 226, 267, 224, 192, 165, 283, 294, 181, 221, 69, 240, 179, 211, 77, 161, 42, 72, 229, 58, 270, 196, 55, 16, 220, 177, 117, 271, 239, 90, 238, 255, 247, 219, 84, 198, 89, 178, 123, 83, 31, 86, 17, 108, 292, 252, 67, 99, 134, 122, 109, 92, 98, 154, 209, 237, 262, 200, 20, 51, 7, 131, 100, 167, 29, 201, 208, 193, 21, 197, 148, 43, 106, 132, 11, 107, 39, 15, 168, 182, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 -0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 -0.15", "21 0.49", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "4 -0.56", "5 0.2", "6 -0.14", "7 0.49", "8 0.03", "9 0.08" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 6 11 12 16 17 20 rings", "6 8 13 14 15 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 29 } } }