PC-Compound ::= { id { id cid 69693092 }, 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, 48 }, element { s, o, o, o, n, c, c, c, c, 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, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29 }, aid2 { 9, 12, 14, 18, 26, 48, 26, 9, 13, 7, 8, 30, 31, 10, 11, 9, 17, 15, 32, 16, 33, 13, 19, 20, 15, 16, 34, 35, 26, 36, 21, 37, 38, 22, 39, 23, 40, 24, 25, 23, 41, 42, 27, 43, 28, 44, 29, 45, 29, 46, 47 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 6, lbottom 9, right 17, rtop 26, rbottom 36, parity any, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 41509, 10, -4 }, { -33759, 10, -4 }, { 53056, 10, -4 }, { 50433, 10, -4 }, { 23478, 10, -4 }, { 19482, 10, -4 }, { 5269, 10, -4 }, { 29885, 10, -4 }, { 30571, 10, -4 }, { -1836, 10, -4 }, { -742, 10, -4 }, { 36537, 10, -4 }, { 26788, 10, -4 }, { -20964, 10, -4 }, { -14953, 10, -4 }, { -13858, 10, -4 }, { 37499, 10, -4 }, { -39284, 10, -4 }, { 40946, 10, -4 }, { 21272, 10, -4 }, { -53455, 10, -4 }, { 35325, 10, -4 }, { 25614, 10, -4 }, { -56206, 10, -4 }, { -6388, 10, -3 }, { 47512, 10, -4 }, { -69381, 10, -4 }, { -77054, 10, -4 }, { -79804, 10, -4 }, { 2153, 10, -3 }, { 20491, 10, -4 }, { 2744, 10, -4 }, { 4677, 10, -4 }, { -20437, 10, -4 }, { -17863, 10, -4 }, { 36103, 10, -4 }, { -33574, 10, -4 }, { -39338, 10, -4 }, { 48523, 10, -4 }, { 13679, 10, -4 }, { 38597, 10, -4 }, { 21355, 10, -4 }, { -48171, 10, -4 }, { -61869, 10, -4 }, { -71522, 10, -4 }, { -85171, 10, -4 }, { -90062, 10, -4 }, { 59777, 10, -4 } }, y { { 5909, 10, -4 }, { -9617, 10, -4 }, { -32388, 10, -4 }, { -9854, 10, -4 }, { 5205, 10, -4 }, { -22417, 10, -4 }, { -19, 10, -1 }, { -16356, 10, -4 }, { -2269, 10, -4 }, { -27378, 10, -4 }, { -7469, 10, -4 }, { 20943, 10, -4 }, { 18545, 10, -4 }, { -12697, 10, -4 }, { -24227, 10, -4 }, { -4317, 10, -4 }, { -25306, 10, -4 }, { 2327, 10, -4 }, { 33923, 10, -4 }, { 29547, 10, -4 }, { 38, 10, -2 }, { 44633, 10, -4 }, { 42496, 10, -4 }, { 107, 10, -2 }, { -1737, 10, -4 }, { -21211, 10, -4 }, { 12064, 10, -4 }, { -376, 10, -4 }, { 6526, 10, -4 }, { -18819, 10, -4 }, { -33334, 10, -4 }, { -3638, 10, -3 }, { -867, 10, -4 }, { -30787, 10, -4 }, { 4805, 10, -4 }, { -35992, 10, -4 }, { 11123, 10, -4 }, { 1914, 10, -4 }, { 35667, 10, -4 }, { 2799, 10, -3 }, { 54762, 10, -4 }, { 50949, 10, -4 }, { 15039, 10, -4 }, { -7158, 10, -4 }, { 17431, 10, -4 }, { -4693, 10, -4 }, { 7584, 10, -4 }, { -30278, 10, -4 } }, z { { 13678, 10, -4 }, { -429, 10, -4 }, { -18393, 10, -4 }, { -16415, 10, -4 }, { -4751, 10, -4 }, { 13967, 10, -4 }, { 1013, 10, -3 }, { 4287, 10, -4 }, { 3382, 10, -4 }, { 1534, 10, -4 }, { 15178, 10, -4 }, { 6855, 10, -4 }, { -2876, 10, -4 }, { 3037, 10, -4 }, { -2012, 10, -4 }, { 11632, 10, -4 }, { -2994, 10, -4 }, { 5089, 10, -4 }, { 9895, 10, -4 }, { -9794, 10, -4 }, { 381, 10, -4 }, { 2901, 10, -4 }, { -6819, 10, -4 }, { -11426, 10, -4 }, { 7812, 10, -4 }, { -13115, 10, -4 }, { -15801, 10, -4 }, { 3437, 10, -4 }, { -837, 10, -3 }, { 24142, 10, -4 }, { 14589, 10, -4 }, { -2477, 10, -4 }, { 21901, 10, -4 }, { -8716, 10, -4 }, { 15914, 10, -4 }, { -1583, 10, -4 }, { 1832, 10, -4 }, { 16062, 10, -4 }, { 17472, 10, -4 }, { -17405, 10, -4 }, { 5101, 10, -4 }, { -12156, 10, -4 }, { -17318, 10, -4 }, { 17014, 10, -4 }, { -24997, 10, -4 }, { 9218, 10, -4 }, { -11777, 10, -4 }, { -25221, 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 "04276EA400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 870566, 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 { 45801, 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 { "10673678 19 18412261766393085635", "10675989 125 18340205301289063753", "10763959 59 18261958453524065261", "10816530 90 18261116305428137084", "11386260 185 18413386518937349877", "11991303 11 18059564811871991535", "12166972 35 18130509626251562627", "12788726 201 18046929091243890758", "13533116 47 18273215304840350745", "13540713 4 18190194553276235538", "13878862 14 18189315975061116621", "13944108 23 18261114101677917380", "14068700 675 17773602620347966474", "14117953 113 18411132559214290528", "14556957 393 17703221825083686801", "15003188 100 18409729564906631155", "15347590 135 11242261774448632870", "15439362 3 18194124243137468032", "15799311 1 15697998540382300815", "15840311 113 18410295822718191197", "16988056 13 18410298008450817636", "17810953 82 18261951959059292648", "18335252 114 18337386054827529335", "18365409 1 16916491658262659046", "19309040 13 18127974324062965453", "20715895 44 18337100263129209048", "21033648 29 17675927620705692947", "21049683 118 17385994109648582451", "21304303 282 17053563538343879644", "21716022 299 15409787851495764327", "21987440 362 17828214512744873252", "221357 26 18336550404388878550", "22149856 69 17988372533569259323", "23522609 53 17703525341837257529", "23559900 14 18273497883708007250", "23569914 2 16883799844922371677", "23576562 1 18411708715717478566", "249057 3 18343021077732415758", "2838139 119 18188757432113191133", "3388396 114 18130801091107056761", "340366 18 18273495667378522518", "34797466 226 18342175571050227943", "3552219 110 16807548610888712786", "376196 1 18050562147706322192", "397830 11 18114472270757473051", "4066623 53 18264497196303786124", "44317340 157 18272652394052889755", "508180 173 18191596258913376896", "5109719 28 18188212104505758985", "53794403 172 18261397818073187733", "60123966 16 18413386540411835396", "6086070 43 18261399922691832106", "9658208 31 17603594053344240331", "9849439 229 17898010376149729629" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57807, 10, -2 }, { 1795, 10, -2 }, { 476, 10, -2 }, { 146, 10, -2 }, { 4203, 10, -2 }, { 393, 10, -2 }, { 25, 10, -2 }, { 511, 10, -2 }, { 517, 10, -2 }, { -1003, 10, -2 }, { 81, 10, -2 }, { -89, 10, -2 }, { -39, 10, -2 }, { 279, 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 { 1253062, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3166, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 21, 66, 181, 35, 194, 166, 202, 54, 122, 88, 41, 58, 193, 50, 93, 197, 158, 185, 89, 51, 121, 154, 108, 95, 94, 14, 107, 126, 55, 142, 208, 80, 49, 99, 24, 11, 60, 48, 47, 19, 105, 42, 92, 78, 30, 64, 71, 25, 141, 63, 106, 183, 114, 67, 161, 140, 118, 189, 7, 148, 9, 98, 173, 156, 100, 131, 165, 199, 159, 87, 84, 44, 37, 137, 27, 70, 149, 39, 102, 207, 31, 205, 52, 170, 109, 38, 146, 53, 160, 130, 81, 5, 123, 186, 10, 22, 12, 175, 68, 204, 77, 203, 43, 101, 184, 196, 206, 124, 200, 125, 182, 115, 192, 46, 132, 17, 147, 28, 139, 90, 209, 69, 61, 83, 111, 15, 6, 91, 74, 85, 113, 117, 162, 110, 187, 26, 191, 155, 153, 179, 72, 82, 150, 36, 198, 145, 210, 20, 195, 172, 129, 144, 163, 135, 180, 211, 73, 18, 168, 96, 34, 97, 32, 143, 79, 171, 164, 212, 86, 1, 134, 8, 75, 76, 152, 16, 133, 167, 157, 128, 13, 201, 59, 103, 56, 169, 65, 177, 33, 174, 112, 29, 23, 40, 190, 138, 127, 62, 3, 176, 57, 116, 188, 104, 136, 151, 45, 119, 120, 178, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "44", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.04", "13 0.23", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.42", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.71", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.5", "5 -0.57", "6 0.28", "7 -0.14", "8 -0.09", "9 0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 26 anion", "5 1 5 9 12 13 rings", "6 12 13 19 20 22 23 rings", "6 21 24 25 27 28 29 rings", "6 7 10 11 14 15 16 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }