PC-Compounds ::= { { id { id cid 12877823 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 11, 14, 17, 38, 17, 18, 21, 43, 21, 10, 12, 14, 13, 18, 36, 13, 27, 12, 15, 16, 17, 28, 14, 29, 30, 31, 32, 33, 34, 35, 19, 20, 21, 37, 22, 23, 24, 39, 25, 40, 26, 41, 26, 42, 44 }, order { single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 8, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 11, bottom 17, below 28, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 10, bottom 14, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 18, top 20, bottom 21, below 37, 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 }, conformers { { x { { -19532, 10, -4 }, { -16492, 10, -4 }, { -5848, 10, -3 }, { -5213, 10, -3 }, { 14292, 10, -4 }, { 38625, 10, -4 }, { 26798, 10, -4 }, { -27337, 10, -4 }, { 3968, 10, -4 }, { -19148, 10, -4 }, { -36647, 10, -4 }, { -36457, 10, -4 }, { -7302, 10, -4 }, { -17238, 10, -4 }, { -46728, 10, -4 }, { -3884, 10, -3 }, { -49621, 10, -4 }, { 13946, 10, -4 }, { 24559, 10, -4 }, { 35648, 10, -4 }, { 29954, 10, -4 }, { 34509, 10, -4 }, { 46522, 10, -4 }, { 44677, 10, -4 }, { 56688, 10, -4 }, { 55765, 10, -4 }, { -22549, 10, -4 }, { -32613, 10, -4 }, { -3811, 10, -4 }, { -57033, 10, -4 }, { -45724, 10, -4 }, { -45525, 10, -4 }, { -31543, 10, -4 }, { -48808, 10, -4 }, { -38038, 10, -4 }, { 4636, 10, -4 }, { 19638, 10, -4 }, { -67195, 10, -4 }, { 25924, 10, -4 }, { 47379, 10, -4 }, { 43957, 10, -4 }, { 65305, 10, -4 }, { 41955, 10, -4 }, { 63676, 10, -4 } }, y { { 19025, 10, -4 }, { -21528, 10, -4 }, { -804, 10, -3 }, { -8066, 10, -4 }, { -17046, 10, -4 }, { -16474, 10, -4 }, { -29778, 10, -4 }, { -659, 10, -4 }, { 2148, 10, -4 }, { 11388, 10, -4 }, { 12355, 10, -4 }, { -1482, 10, -4 }, { 2129, 10, -4 }, { -9466, 10, -4 }, { 22273, 10, -4 }, { 11086, 10, -4 }, { -6158, 10, -4 }, { -761, 10, -3 }, { -5506, 10, -4 }, { 3524, 10, -4 }, { -18563, 10, -4 }, { 17171, 10, -4 }, { -219, 10, -3 }, { 25454, 10, -4 }, { 6095, 10, -4 }, { 19917, 10, -4 }, { 17733, 10, -4 }, { -9274, 10, -4 }, { 2838, 10, -4 }, { 19186, 10, -4 }, { 23173, 10, -4 }, { 32284, 10, -4 }, { 4338, 10, -4 }, { 7134, 10, -4 }, { 20808, 10, -4 }, { 9579, 10, -4 }, { -659, 10, -4 }, { -11103, 10, -4 }, { 21578, 10, -4 }, { -129, 10, -2 }, { 36215, 10, -4 }, { 179, 10, -3 }, { -2491, 10, -3 }, { 26366, 10, -4 } }, z { { -6564, 10, -4 }, { 10389, 10, -4 }, { -756, 10, -3 }, { 14332, 10, -4 }, { 11696, 10, -4 }, { -22911, 10, -4 }, { -8893, 10, -4 }, { 8418, 10, -4 }, { 3711, 10, -4 }, { 10062, 10, -4 }, { -9655, 10, -4 }, { -2811, 10, -4 }, { 13144, 10, -4 }, { 11013, 10, -4 }, { -3691, 10, -4 }, { -24741, 10, -4 }, { 2526, 10, -4 }, { 3819, 10, -4 }, { -6965, 10, -4 }, { -1783, 10, -4 }, { -12645, 10, -4 }, { -3525, 10, -4 }, { 4514, 10, -4 }, { 1228, 10, -4 }, { 9268, 10, -4 }, { 7624, 10, -4 }, { 18297, 10, -4 }, { -9532, 10, -4 }, { 23514, 10, -4 }, { -5766, 10, -4 }, { 7183, 10, -4 }, { -8006, 10, -4 }, { -29367, 10, -4 }, { -26972, 10, -4 }, { -29749, 10, -4 }, { -3202, 10, -4 }, { -15528, 10, -4 }, { -426, 10, -3 }, { -8499, 10, -4 }, { 6061, 10, -4 }, { -51, 10, -4 }, { 14285, 10, -4 }, { -26647, 10, -4 }, { 11334, 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 "00C47FFF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 710342, 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 { 75145, 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 { "10090160 65 18202562891289510002", "10498660 4 17968654913531610253", "11370993 70 18408602569762256474", "11552529 35 11820435535629363937", "12166972 35 15936128586159615996", "12236239 1 16343710936368192376", "12403259 415 18334303041139194856", "12616971 3 16845014520052847614", "12633257 1 13045942404292240128", "128620 24 18202282498090767353", "13103583 49 11819271092574763380", "13402501 40 18334008423774165604", "13911987 19 17986123026698345312", "13914758 101 13479397372005788335", "14251764 38 18187366562362435844", "14617045 38 11311787193033581884", "14840074 17 16773801415528121901", "15238133 3 16153427203834802332", "15527383 91 7781520317499025664", "15537594 2 16415476069235291695", "15961568 22 17822580520442694860", "17349148 13 18341891879443066600", "17844677 252 18271532987693577893", "1813 80 14620504619307561737", "19377110 9 17346598556290379778", "19489759 90 16877937248331673097", "20645477 70 17988653960694303822", "20715895 44 18260541186941199028", "21315763 129 18334572447511388096", "21315764 268 17894904183055869748", "22393880 68 18115590318546271535", "22950370 63 10952054480795448488", "23227448 37 18336546139296306527", "23557571 272 18259991482624246441", "23559900 14 18339078164731676602", "312423 11 17131287748474811994", "341906 21 17095244713512823756", "351380 180 18187359943965155312", "4058900 60 10011149561126542987", "4325135 7 18272085032593036037", "5104073 3 17968375646078445641", "5281201 14 18340493274413135740", "5283173 99 18334852779847560417", "59755656 215 18409451380312673694", "633830 44 18269552737434887805", "8509985 295 15574713621036195244", "9709674 26 18410301289188386706", "9981440 41 17095238095358449065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49374, 10, -2 }, { 1373, 10, -2 }, { 256, 10, -2 }, { 161, 10, -2 }, { 35, 10, -2 }, { 1, 10, -1 }, { 71, 10, -2 }, { -384, 10, -2 }, { 5, 10, -1 }, { 16, 10, -1 }, { 48, 10, -2 }, { -49, 10, -2 }, { 37, 10, -2 }, { 237, 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 { 1044406, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 278, 10, 0 } } } } }, 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 { 2, 17, 117, 81, 47, 19, 55, 100, 95, 88, 25, 45, 70, 116, 35, 43, 11, 118, 71, 115, 54, 20, 110, 109, 106, 98, 94, 63, 97, 73, 48, 38, 87, 104, 8, 67, 58, 40, 101, 74, 22, 5, 77, 114, 66, 26, 30, 112, 113, 111, 33, 103, 61, 37, 107, 44, 76, 92, 53, 82, 51, 52, 105, 90, 4, 62, 78, 29, 39, 9, 75, 59, 49, 42, 57, 65, 68, 91, 12, 60, 23, 72, 80, 64, 15, 102, 56, 36, 96, 79, 85, 50, 89, 69, 83, 7, 21, 86, 84, 46, 13, 24, 10, 3, 27, 14, 18, 31, 99, 6, 32, 28, 34, 16, 93, 41, 1, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.45", "10 0.44", "11 0.23", "12 0.36", "13 0.28", "14 0.58", "17 0.66", "18 0.57", "19 0.27", "2 -0.57", "20 -0.14", "21 0.66", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.65", "36 0.37", "38 0.5", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "44 0.15", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.59", "9 -0.65" } }, { 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 { 68, 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 { "14", "1 19 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 11 15 16 hydrophobe", "3 3 4 17 anion", "3 6 7 21 anion", "4 8 10 13 14 rings", "6 20 22 23 24 25 26 rings", "7 1 8 10 11 12 13 14 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }