PC-Compound ::= { id { id cid 3838626 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { cl, o, o, o, n, 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, 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, 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, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 35, 13, 18, 34, 38, 10, 15, 18, 11, 17, 45, 8, 12, 14, 39, 11, 40, 41, 10, 11, 13, 16, 42, 13, 43, 44, 20, 21, 17, 22, 24, 25, 23, 19, 26, 46, 47, 29, 48, 30, 49, 27, 50, 28, 51, 32, 52, 33, 53, 31, 54, 55, 28, 56, 57, 34, 60, 34, 61, 36, 58, 59, 35, 62, 35, 63, 37, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 14, below 39, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 16, below 42, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 50164, 10, -4 }, { -2817, 10, -4 }, { 21892, 10, -4 }, { -82203, 10, -4 }, { 22357, 10, -4 }, { 3858, 10, -4 }, { -26664, 10, -4 }, { -18249, 10, -4 }, { 1859, 10, -4 }, { 16602, 10, -4 }, { -3275, 10, -4 }, { -22072, 10, -4 }, { -7301, 10, -4 }, { -41538, 10, -4 }, { 26141, 10, -4 }, { 251, 10, -2 }, { 17262, 10, -4 }, { 24511, 10, -4 }, { 298, 10, -2 }, { -49855, 10, -4 }, { -46833, 10, -4 }, { 39287, 10, -4 }, { 21975, 10, -4 }, { 21676, 10, -4 }, { 36195, 10, -4 }, { 24846, 10, -4 }, { 43666, 10, -4 }, { 34993, 10, -4 }, { -63532, 10, -4 }, { -60509, 10, -4 }, { 9599, 10, -4 }, { 29438, 10, -4 }, { 43959, 10, -4 }, { -68858, 10, -4 }, { 40578, 10, -4 }, { 5016, 10, -4 }, { -10078, 10, -4 }, { -86989, 10, -4 }, { -24608, 10, -4 }, { -21108, 10, -4 }, { -20363, 10, -4 }, { 1709, 10, -3 }, { -27504, 10, -4 }, { -23812, 10, -4 }, { -1578, 10, -4 }, { 40733, 10, -4 }, { 26546, 10, -4 }, { -45856, 10, -4 }, { -40514, 10, -4 }, { 46528, 10, -4 }, { 15362, 10, -4 }, { 13047, 10, -4 }, { 38942, 10, -4 }, { 28258, 10, -4 }, { 29384, 10, -4 }, { 53869, 10, -4 }, { 38319, 10, -4 }, { 4701, 10, -4 }, { 6277, 10, -4 }, { -69986, 10, -4 }, { -63984, 10, -4 }, { 2667, 10, -3 }, { 52619, 10, -4 }, { 9805, 10, -4 }, { 8109, 10, -4 }, { -13456, 10, -4 }, { -1519, 10, -3 }, { -13136, 10, -4 }, { -85457, 10, -4 }, { -82687, 10, -4 }, { -97799, 10, -4 } }, y { { -52985, 10, -4 }, { -6868, 10, -4 }, { 23059, 10, -4 }, { -7275, 10, -4 }, { 8293, 10, -4 }, { -3909, 10, -4 }, { -1085, 10, -4 }, { -572, 10, -3 }, { -4372, 10, -4 }, { -2884, 10, -4 }, { -4415, 10, -4 }, { -8442, 10, -4 }, { -6325, 10, -4 }, { -2742, 10, -4 }, { 5445, 10, -4 }, { -15586, 10, -4 }, { -663, 10, -4 }, { 20719, 10, -4 }, { 32022, 10, -4 }, { 8435, 10, -4 }, { -1544, 10, -3 }, { 8449, 10, -4 }, { -3572, 10, -4 }, { -2603, 10, -3 }, { -16595, 10, -4 }, { 45375, 10, -4 }, { 5513, 10, -4 }, { -517, 10, -4 }, { 6906, 10, -4 }, { -16968, 10, -4 }, { 46706, 10, -4 }, { -37618, 10, -4 }, { -28182, 10, -4 }, { -5795, 10, -4 }, { -38694, 10, -4 }, { 60382, 10, -4 }, { 61914, 10, -4 }, { -20537, 10, -4 }, { 9624, 10, -4 }, { 332, 10, -4 }, { -16165, 10, -4 }, { 456, 10, -4 }, { -4631, 10, -4 }, { -19247, 10, -4 }, { -6383, 10, -4 }, { 31932, 10, -4 }, { 31119, 10, -4 }, { 18394, 10, -4 }, { -24277, 10, -4 }, { 12551, 10, -4 }, { -8293, 10, -4 }, { -25806, 10, -4 }, { -846, 10, -3 }, { 46952, 10, -4 }, { 53364, 10, -4 }, { 7782, 10, -4 }, { -2893, 10, -4 }, { 38915, 10, -4 }, { 45367, 10, -4 }, { 15647, 10, -4 }, { -27111, 10, -4 }, { -45746, 10, -4 }, { -28877, 10, -4 }, { 68327, 10, -4 }, { 61702, 10, -4 }, { 60972, 10, -4 }, { 54306, 10, -4 }, { 71755, 10, -4 }, { -26869, 10, -4 }, { -24925, 10, -4 }, { -1985, 10, -3 } }, z { { 8787, 10, -4 }, { 29727, 10, -4 }, { 19812, 10, -4 }, { -5844, 10, -4 }, { 1767, 10, -4 }, { -17927, 10, -4 }, { 3433, 10, -4 }, { -8486, 10, -4 }, { 6423, 10, -4 }, { 9652, 10, -4 }, { -6089, 10, -4 }, { 1594, 10, -3 }, { 18266, 10, -4 }, { 944, 10, -4 }, { -11695, 10, -4 }, { 9445, 10, -4 }, { -20711, 10, -4 }, { 7971, 10, -4 }, { -596, 10, -4 }, { 877, 10, -4 }, { -1256, 10, -4 }, { -15788, 10, -4 }, { -33697, 10, -4 }, { 921, 10, -4 }, { 17769, 10, -4 }, { 4661, 10, -4 }, { -28679, 10, -4 }, { -37659, 10, -4 }, { -1403, 10, -4 }, { -3537, 10, -4 }, { 4032, 10, -4 }, { 721, 10, -4 }, { 17567, 10, -4 }, { -361, 10, -3 }, { 9044, 10, -4 }, { 9109, 10, -4 }, { 8133, 10, -4 }, { -8027, 10, -4 }, { 4922, 10, -4 }, { -17206, 10, -4 }, { -11124, 10, -4 }, { 20088, 10, -4 }, { 24675, 10, -4 }, { 15339, 10, -4 }, { -2615, 10, -3 }, { -157, 10, -4 }, { -10993, 10, -4 }, { 2579, 10, -4 }, { -1232, 10, -4 }, { -8798, 10, -4 }, { -40948, 10, -4 }, { -5606, 10, -4 }, { 24426, 10, -4 }, { 1497, 10, -3 }, { -1337, 10, -4 }, { -31617, 10, -4 }, { -47718, 10, -4 }, { 9967, 10, -4 }, { -6338, 10, -4 }, { -1449, 10, -4 }, { -5178, 10, -4 }, { -5945, 10, -4 }, { 24099, 10, -4 }, { 3269, 10, -4 }, { 19543, 10, -4 }, { -2237, 10, -4 }, { 14118, 10, -4 }, { 1182, 10, -3 }, { 778, 10, -4 }, { -17094, 10, -4 }, { -9628, 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 "003A92A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1329605, 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 { 6091, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10581848 31 17827923918813367023", "11115154 58 18189619336995891137", "11763715 3 18123480384370853138", "12741549 16 17823116966321184488", "131258 43 18124898789163614878", "13533116 47 18260828198726606307", "13782708 43 17489582408017766055", "14017578 113 17974574585816441433", "14068700 675 18046067060762797066", "15082195 135 17749961088984595823", "15484559 13 17983582093643975260", "17980427 26 18195232541893604116", "18365409 1 17471574322065853460", "20554085 129 17970071243506482516", "21304303 172 17975976454218793498", "21344244 78 18338219484725578536", "22149856 69 17603598431081004971", "23559900 14 17458067066584171123", "27425 322 17979353388975921460", "34797466 226 18129387163109762957", "44280117 145 17690843364291371982", "44802255 64 16378097192988502766", "5109719 28 17978797028330818841", "513532 50 18273218616412668580", "6086070 43 18338247079568870587", "6695519 79 17691142838794389755", "6700243 42 17773056175959522221" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75632, 10, -2 }, { 1473, 10, -2 }, { 689, 10, -2 }, { 263, 10, -2 }, { 4195, 10, -2 }, { 1075, 10, -2 }, { 215, 10, -2 }, { -145, 10, -1 }, { 4, 10, 0 }, { -847, 10, -2 }, { -427, 10, -2 }, { -409, 10, -2 }, { -19, 10, -2 }, { -266, 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 { 1628091, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4146, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 12, 41, 68, 20, 76, 63, 88, 54, 31, 28, 53, 75, 94, 80, 23, 83, 3, 67, 60, 46, 29, 85, 59, 30, 27, 57, 52, 87, 66, 26, 78, 69, 95, 16, 74, 42, 19, 81, 32, 38, 22, 82, 5, 10, 79, 93, 2, 92, 84, 24, 70, 77, 34, 18, 8, 91, 9, 71, 44, 86, 17, 73, 36, 21, 61, 35, 13, 6, 39, 25, 47, 15, 62, 65, 48, 37, 14, 72, 89, 56, 7, 51, 58, 90, 45, 49, 40, 64, 55, 33, 50, 11, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "47", "1 -0.18", "10 0.58", "11 -0.04", "12 0.06", "13 0.49", "14 -0.14", "15 0.12", "16 -0.14", "17 0.1", "18 0.57", "19 0.06", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 0.18", "38 0.28", "4 -0.36", "45 0.4", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "6 -0.6", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 0.14", "8 0.14", "9 -0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 2 acceptor", "1 3 acceptor", "1 37 hydrophobe", "1 4 acceptor", "1 6 cation", "1 6 donor", "4 19 26 31 36 hydrophobe", "6 14 20 21 29 30 34 rings", "6 15 17 22 23 27 28 rings", "6 16 24 25 32 33 35 rings", "6 7 8 9 11 12 13 rings", "7 5 6 9 10 11 15 17 rings" } } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } }