PC-Compounds ::= { { id { id cid 63327753 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19 }, aid2 { 8, 5, 23, 24, 8, 11, 27, 16, 19, 6, 7, 20, 8, 21, 22, 9, 10, 13, 25, 14, 26, 12, 16, 17, 18, 15, 28, 15, 29, 30, 31, 19, 32, 33, 34, 35, 36 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 20, 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 }, conformers { { x { { -3008, 10, -4 }, { 39188, 10, -4 }, { -4997, 10, -4 }, { -38151, 10, -4 }, { 25995, 10, -4 }, { 15282, 10, -4 }, { 23335, 10, -4 }, { 1399, 10, -4 }, { 28565, 10, -4 }, { 15664, 10, -4 }, { -17906, 10, -4 }, { -23178, 10, -4 }, { 26124, 10, -4 }, { 13223, 10, -4 }, { 18453, 10, -4 }, { -25725, 10, -4 }, { -35928, 10, -4 }, { -15397, 10, -4 }, { -4294, 10, -3 }, { 26107, 10, -4 }, { 15303, 10, -4 }, { 17303, 10, -4 }, { 46446, 10, -4 }, { 40767, 10, -4 }, { 34413, 10, -4 }, { 11566, 10, -4 }, { 104, 10, -4 }, { 30151, 10, -4 }, { 7246, 10, -4 }, { 16537, 10, -4 }, { -22706, 10, -4 }, { -40387, 10, -4 }, { -21044, 10, -4 }, { -6141, 10, -4 }, { -13006, 10, -4 }, { -52924, 10, -4 } }, y { { 27876, 10, -4 }, { 16431, 10, -4 }, { 7998, 10, -4 }, { 6731, 10, -4 }, { 14194, 10, -4 }, { 21046, 10, -4 }, { -628, 10, -4 }, { 19426, 10, -4 }, { -9898, 10, -4 }, { -4972, 10, -4 }, { 3348, 10, -4 }, { -833, 10, -3 }, { -23514, 10, -4 }, { -18587, 10, -4 }, { -27859, 10, -4 }, { 10454, 10, -4 }, { -12486, 10, -4 }, { -16557, 10, -4 }, { -4672, 10, -4 }, { 18986, 10, -4 }, { 17027, 10, -4 }, { 31798, 10, -4 }, { 1315, 10, -3 }, { 26435, 10, -4 }, { -6839, 10, -4 }, { 2127, 10, -4 }, { 2231, 10, -4 }, { -30733, 10, -4 }, { -21968, 10, -4 }, { -38458, 10, -4 }, { 19619, 10, -4 }, { -21532, 10, -4 }, { -25345, 10, -4 }, { -20196, 10, -4 }, { -10703, 10, -4 }, { -7477, 10, -4 } }, z { { 6002, 10, -4 }, { -5136, 10, -4 }, { -637, 10, -3 }, { 9843, 10, -4 }, { 892, 10, -4 }, { -7785, 10, -4 }, { 2849, 10, -4 }, { -1743, 10, -4 }, { -6164, 10, -4 }, { 13659, 10, -4 }, { -2932, 10, -4 }, { -8332, 10, -4 }, { -4368, 10, -4 }, { 15456, 10, -4 }, { 6442, 10, -4 }, { 6032, 10, -4 }, { -4656, 10, -4 }, { -18074, 10, -4 }, { 4385, 10, -4 }, { 10771, 10, -4 }, { -18003, 10, -4 }, { -8643, 10, -4 }, { 1231, 10, -4 }, { -6293, 10, -4 }, { -14793, 10, -4 }, { 20795, 10, -4 }, { -13005, 10, -4 }, { -11413, 10, -4 }, { 2387, 10, -3 }, { 783, 10, -3 }, { 10882, 10, -4 }, { -8648, 10, -4 }, { -21381, 10, -4 }, { -13509, 10, -4 }, { -27014, 10, -4 }, { 7578, 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 "03C64E0900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 526873, 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 { 35521, 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 { "10980938 120 18409447002976250905", "11578080 2 17984949723016131817", "12403259 327 15697704931373937583", "12553582 1 18265328404712601990", "12596599 1 18412550890232264579", "13533116 47 18413107290982772203", "13583140 156 18263084469906656125", "14178342 30 18056460975464118105", "14251711 518 18337659807210474414", "15279307 12 18270400619423491543", "15375462 189 18410291427975065241", "19422 9 18342741797356736539", "20291156 8 18338237046572564219", "20442098 301 18271800203278457183", "20645477 70 18261943111885137839", "21427221 339 18128274297859140209", "21634736 98 18337395916272887698", "21731516 1 18191577558514818050", "22445834 79 18341611568312718141", "2255824 54 18119811567050288589", "23419403 2 13852554016905946832", "23598291 2 18342458114798399767", "238 59 17972871737981448195", "3323516 105 18113346327125438387", "34934 24 18342173388468558349", "474 4 18189617314024135500", "7097593 13 18341897407060629949", "81228 2 17543881548007583136", "8272917 22 18260834817096746469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 666, 10, -2 }, { 298, 10, -2 }, { 128, 10, -2 }, { 424, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { -85, 10, -2 }, { -2, 10, -1 }, { -212, 10, -2 }, { 0, 10, 0 }, { 14, 10, -2 }, { -51, 10, -2 }, { -105, 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 { 783157, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2056, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 76, 77, 8, 127, 113, 20, 69, 136, 50, 42, 87, 97, 5, 108, 89, 122, 58, 37, 142, 56, 107, 150, 27, 96, 92, 21, 88, 78, 34, 57, 38, 62, 91, 47, 61, 138, 112, 162, 15, 147, 144, 30, 59, 110, 111, 159, 65, 145, 54, 118, 105, 134, 10, 66, 123, 49, 45, 109, 143, 146, 100, 23, 17, 46, 85, 26, 141, 81, 121, 164, 73, 48, 16, 106, 35, 119, 60, 125, 131, 95, 72, 53, 51, 28, 6, 93, 126, 94, 98, 29, 11, 104, 157, 165, 24, 116, 102, 39, 160, 43, 156, 128, 14, 139, 40, 120, 130, 4, 117, 86, 64, 101, 137, 103, 7, 36, 135, 152, 84, 132, 18, 90, 83, 99, 19, 133, 55, 155, 33, 31, 32, 13, 129, 9, 80, 153, 115, 70, 114, 22, 3, 124, 79, 149, 154, 41, 68, 148, 161, 163, 63, 52, 75, 67, 71, 25, 151, 2, 140, 158, 166, 74, 12, 82, 44 } } } } }, 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 -0.57", "10 -0.15", "11 0.12", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.16", "17 -0.15", "18 0.14", "19 0.16", "2 -0.99", "23 0.36", "24 0.36", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "4 -0.62", "5 0.41", "6 0.06", "7 -0.14", "8 0.57", "9 -0.15" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 4 11 12 16 17 19 rings", "6 7 9 10 13 14 15 rings" } } }, count { heavy-atom 19, 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 } } }