PC-Compounds ::= { { id { id cid 23615402 }, 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 }, element { s, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14 }, aid2 { 14, 28, 13, 15, 29, 16, 30, 15, 16, 12, 13, 23, 11, 26, 27, 10, 11, 17, 18, 13, 19, 20, 15, 21, 14, 16, 22, 24, 25 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 9, bottom 15, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 14, bottom 16, below 22, 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 }, conformers { { x { { -29931, 10, -4 }, { -3266, 10, -4 }, { 32398, 10, -4 }, { -31017, 10, -4 }, { 43762, 10, -4 }, { -49185, 10, -4 }, { -1431, 10, -3 }, { 46322, 10, -4 }, { 2207, 10, -3 }, { 9605, 10, -4 }, { 34888, 10, -4 }, { -27685, 10, -4 }, { -3128, 10, -4 }, { -31054, 10, -4 }, { 37683, 10, -4 }, { -37151, 10, -4 }, { 22946, 10, -4 }, { 20737, 10, -4 }, { 8627, 10, -4 }, { 10308, 10, -4 }, { 34343, 10, -4 }, { -28249, 10, -4 }, { -13057, 10, -4 }, { -41241, 10, -4 }, { -24199, 10, -4 }, { 44952, 10, -4 }, { 46743, 10, -4 }, { -16839, 10, -4 }, { 34119, 10, -4 }, { -37359, 10, -4 } }, y { { -21645, 10, -4 }, { 17777, 10, -4 }, { -17692, 10, -4 }, { -3696, 10, -4 }, { -12851, 10, -4 }, { 3695, 10, -4 }, { 1251, 10, -4 }, { 132, 10, -2 }, { 10428, 10, -4 }, { 2791, 10, -4 }, { 5423, 10, -4 }, { 4389, 10, -4 }, { 8299, 10, -4 }, { -3709, 10, -4 }, { -9075, 10, -4 }, { 1416, 10, -4 }, { 9559, 10, -4 }, { 21109, 10, -4 }, { 3328, 10, -4 }, { -7763, 10, -4 }, { 6446, 10, -4 }, { 15125, 10, -4 }, { -6613, 10, -4 }, { -1492, 10, -4 }, { -1205, 10, -4 }, { 23035, 10, -4 }, { 12787, 10, -4 }, { -21907, 10, -4 }, { -27044, 10, -4 }, { -5366, 10, -4 } }, z { { -13035, 10, -4 }, { -11027, 10, -4 }, { 10756, 10, -4 }, { 18979, 10, -4 }, { -8258, 10, -4 }, { 7583, 10, -4 }, { 993, 10, -4 }, { 374, 10, -4 }, { -1542, 10, -4 }, { 2976, 10, -4 }, { 5209, 10, -4 }, { -3472, 10, -4 }, { -3219, 10, -4 }, { -16006, 10, -4 }, { 1679, 10, -4 }, { 8008, 10, -4 }, { -1246, 10, -3 }, { 631, 10, -4 }, { 13883, 10, -4 }, { 115, 10, -4 }, { 161, 10, -2 }, { -5584, 10, -4 }, { 7311, 10, -4 }, { -19348, 10, -4 }, { -24171, 10, -4 }, { 269, 10, -3 }, { -9808, 10, -4 }, { -10139, 10, -4 }, { 835, 10, -3 }, { 26275, 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 "016857AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 203808, 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 { 50865, 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 { "10680689 15 18407755936944692917", "12032990 46 17894353267331519953", "12186901 62 14562520783148761711", "12553582 1 18334850593925127234", "12633257 1 18201997682009731014", "13167823 11 18272650177206277735", "13296908 3 17749385974950296152", "13533116 47 15984831367976105959", "13631057 29 17698149991801141894", "13675066 3 18334296474329676833", "13760787 19 17846500365470132140", "14252887 29 18186803586844484272", "14386348 63 17676492752048742176", "15239191 94 18340197514733985526", "15537594 2 18335706022630329262", "19026448 5 17703788149809938852", "1986462 14 15140672579623967109", "20281475 54 18343577469180377652", "20300324 65 12035448341934368279", "20432913 95 18409167722722508552", "20645477 70 18337663140474244510", "22094290 60 14779262016821114293", "22485316 2 18341325660644992828", "22926399 37 9655576297338884507", "23503953 91 17989198240076521842", "23503958 8 17917705863851123223", "235170 7 15430315802369056462", "23557571 272 15213297517108397631", "23559900 14 17095511882343900304", "300161 21 18059848480695319712", "3268164 11 13767922446948404227", "351380 180 12967127177250829923", "4175511 318 14490457691384032815", "474 4 10231745700240423650", "573450 72 17489863843437054007" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29381, 10, -2 }, { 102, 10, -1 }, { 172, 10, -2 }, { 132, 10, -2 }, { 382, 10, -2 }, { 107, 10, -2 }, { -23, 10, -2 }, { 145, 10, -2 }, { -147, 10, -2 }, { 5, 10, -2 }, { 39, 10, -2 }, { -102, 10, -2 }, { 7, 10, -2 }, { -117, 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 { 561328, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1804, 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, 186, 110, 286, 280, 160, 72, 265, 34, 76, 264, 149, 67, 27, 288, 193, 93, 120, 63, 207, 30, 53, 142, 173, 161, 188, 176, 273, 21, 75, 247, 261, 139, 220, 83, 31, 117, 245, 281, 17, 171, 189, 82, 122, 40, 198, 56, 35, 233, 79, 287, 237, 195, 36, 229, 123, 144, 159, 210, 51, 240, 197, 227, 236, 74, 136, 166, 116, 90, 239, 97, 212, 278, 141, 119, 208, 41, 125, 248, 16, 61, 231, 38, 274, 168, 102, 262, 14, 185, 52, 69, 234, 89, 289, 54, 269, 32, 241, 182, 45, 58, 105, 205, 216, 272, 138, 131, 109, 283, 59, 203, 6, 249, 137, 81, 180, 196, 101, 165, 174, 221, 191, 64, 140, 49, 4, 263, 37, 155, 121, 108, 151, 279, 115, 194, 200, 47, 20, 284, 276, 187, 169, 10, 73, 103, 181, 268, 50, 177, 224, 11, 267, 242, 80, 184, 214, 48, 167, 190, 209, 126, 128, 65, 250, 46, 256, 96, 55, 252, 100, 146, 164, 201, 243, 206, 148, 178, 23, 282, 219, 172, 223, 179, 12, 225, 255, 199, 62, 85, 71, 183, 253, 5, 257, 271, 112, 111, 88, 254, 18, 246, 170, 22, 285, 251, 217, 157, 134, 95, 150, 25, 8, 202, 24, 192, 9, 260, 270, 130, 235, 78, 275, 39, 232, 244, 43, 98, 3, 86, 118, 19, 213, 153, 258, 135, 226, 106, 124, 87, 57, 230, 94, 129, 42, 218, 84, 60, 145, 277, 13, 91, 211, 114, 107, 66, 215, 99, 15, 33, 29, 68, 158, 228, 152, 127, 104, 222, 143, 2, 238, 113, 175, 147, 7, 156, 154, 77, 26, 70, 266, 92, 132, 204, 259, 133, 44, 162, 163, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.41", "10 0.06", "11 0.33", "12 0.36", "13 0.57", "14 0.23", "15 0.66", "16 0.66", "2 -0.57", "23 0.37", "26 0.36", "27 0.36", "28 0.18", "29 0.5", "3 -0.65", "30 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.73", "8 -0.99" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "3 3 5 15 anion", "3 4 6 16 anion" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }