PC-Compounds ::= { { id { id cid 9153752 }, 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, 44, 45, 46, 47 }, element { f, f, f, o, n, n, n, n, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 28, 28, 28 }, aid2 { 27, 27, 27, 16, 28, 9, 10, 13, 11, 12, 14, 13, 20, 18, 20, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 15, 16, 17, 18, 19, 21, 22, 37, 23, 25, 38, 27, 24, 39, 24, 40, 26, 41, 42, 26, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, 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, 44, 45, 46, 47 }, conformers { { x { { 43575, 10, -4 }, { 29136, 10, -4 }, { 22464, 10, -4 }, { -44554, 10, -4 }, { 3084, 10, -4 }, { -23393, 10, -4 }, { 17112, 10, -4 }, { 39858, 10, -4 }, { -5065, 10, -4 }, { -4628, 10, -4 }, { -15855, 10, -4 }, { -15425, 10, -4 }, { 15438, 10, -4 }, { -36172, 10, -4 }, { 26054, 10, -4 }, { -46758, 10, -4 }, { -39006, 10, -4 }, { 38248, 10, -4 }, { 24486, 10, -4 }, { 29204, 10, -4 }, { -59441, 10, -4 }, { -51689, 10, -4 }, { 48706, 10, -4 }, { -61906, 10, -4 }, { 35103, 10, -4 }, { 47225, 10, -4 }, { 31073, 10, -4 }, { -46875, 10, -4 }, { 692, 10, -4 }, { -9746, 10, -4 }, { -9354, 10, -4 }, { 178, 10, -3 }, { -22253, 10, -4 }, { -11209, 10, -4 }, { -10735, 10, -4 }, { -21768, 10, -4 }, { -31299, 10, -4 }, { 15463, 10, -4 }, { -67446, 10, -4 }, { -53604, 10, -4 }, { 58299, 10, -4 }, { -71778, 10, -4 }, { 33982, 10, -4 }, { 55574, 10, -4 }, { -57378, 10, -4 }, { -44534, 10, -4 }, { -40406, 10, -4 } }, y { { -32433, 10, -4 }, { -34811, 10, -4 }, { -34714, 10, -4 }, { 18909, 10, -4 }, { 9102, 10, -4 }, { 1512, 10, -4 }, { -9466, 10, -4 }, { -6333, 10, -4 }, { 17651, 10, -4 }, { 2598, 10, -4 }, { 9222, 10, -4 }, { -6217, 10, -4 }, { 4097, 10, -4 }, { -3246, 10, -4 }, { 12792, 10, -4 }, { 5463, 10, -4 }, { -17111, 10, -4 }, { 7009, 10, -4 }, { 26755, 10, -4 }, { -13844, 10, -4 }, { 585, 10, -4 }, { -21988, 10, -4 }, { 15557, 10, -4 }, { -13141, 10, -4 }, { 35061, 10, -4 }, { 29452, 10, -4 }, { -2863, 10, -3 }, { 26168, 10, -4 }, { 22582, 10, -4 }, { 25514, 10, -4 }, { 10323, 10, -4 }, { -3313, 10, -4 }, { 15855, 10, -4 }, { 2196, 10, -4 }, { -14745, 10, -4 }, { -10091, 10, -4 }, { -24372, 10, -4 }, { 31629, 10, -4 }, { 7416, 10, -4 }, { -32677, 10, -4 }, { 11419, 10, -4 }, { -16941, 10, -4 }, { 45851, 10, -4 }, { 35864, 10, -4 }, { 25387, 10, -4 }, { 36689, 10, -4 }, { 22509, 10, -4 } }, z { { -4646, 10, -4 }, { 11363, 10, -4 }, { -9334, 10, -4 }, { -437, 10, -3 }, { 8147, 10, -4 }, { 2701, 10, -4 }, { 3715, 10, -4 }, { -3601, 10, -4 }, { -489, 10, -4 }, { 18775, 10, -4 }, { -7315, 10, -4 }, { 124, 10, -2 }, { 4189, 10, -4 }, { -479, 10, -4 }, { 741, 10, -4 }, { -4019, 10, -4 }, { -274, 10, -4 }, { -3146, 10, -4 }, { 1179, 10, -4 }, { -147, 10, -4 }, { -7169, 10, -4 }, { -3424, 10, -4 }, { -6542, 10, -4 }, { -6872, 10, -4 }, { -2268, 10, -4 }, { -6132, 10, -4 }, { -664, 10, -4 }, { 7682, 10, -4 }, { -8382, 10, -4 }, { 5563, 10, -4 }, { 24972, 10, -4 }, { 25425, 10, -4 }, { -13211, 10, -4 }, { -14355, 10, -4 }, { 7338, 10, -4 }, { 20471, 10, -4 }, { 2195, 10, -4 }, { 4705, 10, -4 }, { -9875, 10, -4 }, { -3231, 10, -4 }, { -9594, 10, -4 }, { -9337, 10, -4 }, { -1809, 10, -4 }, { -8807, 10, -4 }, { 10663, 10, -4 }, { 5842, 10, -4 }, { 15719, 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 "008BACD800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1152707, 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 { 40758, 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 { "10595046 47 18412825819915991341", "10693767 8 18201450130199803830", "10906281 52 17532103841497203500", "11719270 70 18339635742049820944", "11796584 16 17632019740784626615", "12107183 9 17981329989203584177", "12730499 353 18335708302977843058", "12788726 201 17418104208607992881", "13533116 47 18342453760170982013", "1361 2 18191586556471524236", "13911987 19 18048896365957759716", "14347332 77 18342729720710449567", "14528608 73 18337391663749051108", "15082195 135 17968951927621130484", "15183329 4 18411699885712616385", "15250474 111 18271514373553555591", "15324884 4 17610369364839021352", "15537594 2 17917429895154355239", "15961568 22 17604144951471956980", "16989378 47 17344934948374973430", "16991971 28 18340773620874608350", "16992752 21 17905046951070609950", "16993438 75 17756429622537757674", "17138139 8 17486479692349152678", "17492 89 18411981360578908031", "17818456 19 17700420182585927521", "17844677 252 18411987936162944461", "18335252 98 18261958578753713947", "18681886 176 18341609356921649136", "20645477 70 18408882936521243202", "21285901 2 17894904148458676989", "21344244 246 18342469127986467694", "22182313 1 17605012440570945531", "22393880 68 18343028817225903868", "23559900 14 18341604863562723282", "239999 70 18273220815657483654", "25222932 49 17986949850567421903", "3004659 81 18338795611349065226", "3472631 163 16081933796790846524", "4058900 60 18114754840581370352", "4073 2 18261115222668655707", "4280585 95 17980486663901514110", "46194498 28 18334852809911805655", "497634 4 18410292528325898581", "543358 83 18339366266579102832", "6025842 7 18410572920326693990", "6695519 79 17839758288901903458", "9709674 26 18334581239156248091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52861, 10, -2 }, { 1377, 10, -2 }, { 407, 10, -2 }, { 102, 10, -2 }, { 1257, 10, -2 }, { 204, 10, -2 }, { 31, 10, -2 }, { -85, 10, -2 }, { -392, 10, -2 }, { -508, 10, -2 }, { -25, 10, -2 }, { 22, 10, -2 }, { 6, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1154887, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2872, 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 { 3, 25, 10, 20, 12, 1, 24, 13, 22, 6, 16, 21, 5, 18, 11, 4, 15, 14, 26, 8, 19, 17, 23, 9, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.34", "10 0.37", "11 0.37", "12 0.37", "13 0.41", "14 0.1", "16 0.08", "17 -0.15", "18 0.31", "19 -0.15", "2 -0.34", "20 0.48", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 1.16", "28 0.28", "3 -0.34", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.84", "6 -0.84", "7 -0.62", "8 -0.62", "9 0.37" } }, { 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 { 52, 10, -1 } }, { 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 { "8", "1 4 acceptor", "1 6 cation", "3 5 7 13 cation", "3 7 8 20 cation", "6 14 16 17 21 22 24 rings", "6 15 18 19 23 25 26 rings", "6 5 6 9 10 11 12 rings", "6 7 8 13 15 18 20 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }