PC-Compounds ::= { { id { id cid 70362575 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 6, 8, 18, 22, 9, 19, 38, 18, 15, 18, 23, 9, 10, 11, 13, 14, 12, 13, 24, 14, 25, 16, 17, 26, 27, 28, 29, 30, 19, 31, 20, 32, 21, 21, 33, 34, 35, 36, 37 }, order { single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 15, bottom 18, below 23, 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 }, conformers { { x { { 31183, 10, -4 }, { 51009, 10, -4 }, { -29587, 10, -4 }, { -35339, 10, -4 }, { 48942, 10, -4 }, { 3641, 10, -3 }, { -9976, 10, -4 }, { 17616, 10, -4 }, { -24358, 10, -4 }, { -2377, 10, -4 }, { -3779, 10, -4 }, { -33402, 10, -4 }, { 11418, 10, -4 }, { 10017, 10, -4 }, { 43409, 10, -4 }, { -30108, 10, -4 }, { -45142, 10, -4 }, { 46013, 10, -4 }, { -38552, 10, -4 }, { -53586, 10, -4 }, { -50292, 10, -4 }, { 60482, 10, -4 }, { 2849, 10, -3 }, { -7053, 10, -4 }, { -9593, 10, -4 }, { 17219, 10, -4 }, { 14793, 10, -4 }, { 47418, 10, -4 }, { 36497, 10, -4 }, { 51714, 10, -4 }, { -21054, 10, -4 }, { -47854, 10, -4 }, { -62721, 10, -4 }, { -5691, 10, -3 }, { 63654, 10, -4 }, { 5585, 10, -3 }, { 6925, 10, -3 }, { -26901, 10, -4 } }, y { { -10711, 10, -4 }, { 1825, 10, -3 }, { -25906, 10, -4 }, { 29878, 10, -4 }, { -19, 10, -2 }, { 2285, 10, -4 }, { -13768, 10, -4 }, { -11719, 10, -4 }, { -14846, 10, -4 }, { -5972, 10, -4 }, { -20536, 10, -4 }, { -296, 10, -3 }, { -4948, 10, -4 }, { -19513, 10, -4 }, { 227, 10, -3 }, { 8043, 10, -4 }, { -2868, 10, -4 }, { 568, 10, -3 }, { 19138, 10, -4 }, { 8227, 10, -4 }, { 1923, 10, -3 }, { 22644, 10, -4 }, { 9891, 10, -4 }, { -695, 10, -4 }, { -26627, 10, -4 }, { 1077, 10, -4 }, { -24799, 10, -4 }, { 12139, 10, -4 }, { -789, 10, -4 }, { -4881, 10, -4 }, { 8059, 10, -4 }, { -11321, 10, -4 }, { 8306, 10, -4 }, { 27844, 10, -4 }, { 32766, 10, -4 }, { 22891, 10, -4 }, { 16099, 10, -4 }, { 2812, 10, -3 } }, z { { 4528, 10, -4 }, { -255, 10, -3 }, { -468, 10, -3 }, { 13778, 10, -4 }, { -13574, 10, -4 }, { 68, 10, -2 }, { -786, 10, -4 }, { 2778, 10, -4 }, { -2653, 10, -4 }, { -9507, 10, -4 }, { 9719, 10, -4 }, { -224, 10, -3 }, { -7726, 10, -4 }, { 115, 10, -2 }, { 20278, 10, -4 }, { 5675, 10, -4 }, { -9774, 10, -4 }, { -4419, 10, -4 }, { 6056, 10, -4 }, { -9391, 10, -4 }, { -1475, 10, -4 }, { -12337, 10, -4 }, { 6862, 10, -4 }, { -17781, 10, -4 }, { 16593, 10, -4 }, { -14663, 10, -4 }, { 19704, 10, -4 }, { 22791, 10, -4 }, { 28205, 10, -4 }, { 20359, 10, -4 }, { 11692, 10, -4 }, { -16043, 10, -4 }, { -15265, 10, -4 }, { -1221, 10, -4 }, { -9691, 10, -4 }, { -22247, 10, -4 }, { -12323, 10, -4 }, { 18284, 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 "0431A5CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701818, 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 { 30454, 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 17988354854765956505", "10670039 82 18341055125319542564", "11056379 131 18269274736860860495", "11112241 14 15864063325373254688", "12390115 104 18187940507394672166", "12596602 18 17530964691884804217", "12839892 36 8285934449243055952", "13551218 46 8790888497230605317", "13583140 156 13479124744076606462", "13675066 3 13695860416035322882", "14251751 18 8286204933424453340", "14251757 17 17418084447231563640", "14251764 30 11743253161519070813", "14251764 75 17911530792107825697", "14739800 52 18128508558123203450", "14840074 17 17821738225204138884", "14848178 5 9943524072842291312", "14848178 96 18408321064662616080", "15163728 17 18201170870376177831", "15183329 4 18341902857822534894", "15209294 21 18260263044869172447", "15238133 3 18337661002092201880", "17780758 139 10809332360766441647", "193927 3 9583229591445002327", "19784866 140 13183022912604764759", "20645477 70 14404905830051422814", "20739085 24 17313669248454225766", "235170 7 16415759725755052221", "23557571 272 18272093854714805823", "23559900 14 17558545803354954351", "245318 6 17532951599590970228", "2838139 119 18130496479372766536", "341906 21 18342729724156026042", "3472631 163 18410294713577489877", "34797466 226 17774445000340792054", "351380 3 10663818589547045437", "38570 142 18114197319540470766", "4259306 186 12319735868935122988", "445580 204 18411141377003701780", "46194498 28 15912745297909496561", "474 4 18187364320098694163", "5104073 3 17458338684964027938", "5924683 9 14346091844959134129", "59682541 52 17203048474251967156", "6034566 193 17242476016521191340", "633830 44 18334009497811382382", "636775 72 18192995048922995252", "76465 3 10663825174169668994", "7808743 9 18411699876637365865", "7970288 3 10447631505588370253", "9981440 41 18340480085260251243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4234, 10, -1 }, { 137, 10, -1 }, { 268, 10, -2 }, { 136, 10, -2 }, { 801, 10, -2 }, { 64, 10, -2 }, { 31, 10, -2 }, { 1089, 10, -2 }, { -258, 10, -2 }, { -107, 10, -2 }, { 43, 10, -2 }, { 96, 10, -2 }, { 26, 10, -2 }, { -194, 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 { 90249, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2353, 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, 287, 263, 55, 210, 130, 293, 90, 261, 288, 62, 245, 289, 197, 242, 165, 129, 305, 68, 234, 134, 193, 291, 53, 110, 9, 238, 240, 267, 112, 79, 33, 252, 246, 303, 4, 228, 72, 266, 255, 223, 153, 124, 237, 139, 64, 277, 148, 294, 63, 219, 216, 205, 186, 158, 34, 149, 221, 16, 204, 191, 304, 174, 231, 225, 151, 66, 215, 11, 132, 241, 226, 229, 211, 243, 222, 183, 177, 218, 248, 232, 118, 60, 26, 292, 125, 164, 190, 123, 136, 24, 25, 274, 273, 10, 92, 121, 279, 160, 233, 239, 260, 51, 290, 275, 251, 178, 212, 254, 119, 145, 202, 46, 43, 250, 195, 65, 182, 117, 61, 282, 276, 172, 22, 301, 306, 167, 41, 271, 155, 253, 166, 152, 207, 113, 75, 2, 173, 262, 214, 44, 128, 58, 299, 20, 196, 36, 144, 154, 5, 81, 57, 176, 278, 146, 120, 259, 298, 114, 80, 142, 199, 235, 135, 286, 247, 69, 78, 67, 269, 50, 198, 200, 27, 285, 264, 56, 296, 163, 217, 103, 281, 138, 270, 150, 300, 258, 213, 272, 302, 171, 91, 93, 84, 23, 83, 203, 189, 52, 47, 95, 161, 168, 284, 97, 54, 194, 141, 35, 297, 179, 12, 256, 236, 7, 131, 105, 3, 147, 227, 143, 87, 31, 268, 181, 230, 37, 82, 21, 17, 295, 116, 185, 32, 14, 206, 265, 13, 29, 6, 127, 15, 257, 159, 40, 76, 169, 188, 224, 8, 19, 45, 85, 48, 30, 201, 162, 220, 187, 94, 157, 140, 59, 38, 28, 137, 39, 18, 96, 70, 280, 122, 111, 73, 77, 192, 184, 99, 244, 106, 101, 49, 283, 86, 74, 156, 170, 107, 208, 42, 71, 108, 104, 98, 126, 100, 109, 209, 88, 89, 102, 115, 249, 180, 175, 133 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.09", "13 -0.15", "14 -0.15", "16 -0.15", "17 -0.15", "18 0.66", "19 0.08", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.45", "4 -0.53", "5 -0.57", "6 0.34", "7 0.09", "8 0.08", "9 0.4" } }, { 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 { 6, 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 3 acceptor", "1 4 donor", "1 5 acceptor", "6 12 16 17 19 20 21 rings", "6 7 8 10 11 13 14 rings" } } }, count { heavy-atom 22, 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 } } }