PC-Compounds ::= { { id { id cid 54679800 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26 }, aid2 { 13, 25, 9, 37, 8, 6, 8, 11, 7, 8, 9, 10, 13, 12, 27, 28, 10, 29, 14, 15, 16, 17, 18, 19, 30, 20, 31, 21, 32, 22, 33, 23, 34, 24, 35, 24, 36, 26, 38, 26, 39, 25, 40, 41, 42, 43 }, order { single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -37089, 10, -4 }, { 15015, 10, -4 }, { 10876, 10, -4 }, { -7592, 10, -4 }, { 14293, 10, -4 }, { -12615, 10, -4 }, { 28453, 10, -4 }, { 5817, 10, -4 }, { 8691, 10, -4 }, { -4902, 10, -4 }, { -15702, 10, -4 }, { 37113, 10, -4 }, { -25985, 10, -4 }, { -27117, 10, -4 }, { -12121, 10, -4 }, { 43587, 10, -4 }, { 38681, 10, -4 }, { -31217, 10, -4 }, { -34951, 10, -4 }, { -19954, 10, -4 }, { 51631, 10, -4 }, { 46723, 10, -4 }, { -44518, 10, -4 }, { -31369, 10, -4 }, { -48945, 10, -4 }, { 53198, 10, -4 }, { 28557, 10, -4 }, { 32965, 10, -4 }, { -8564, 10, -4 }, { -29976, 10, -4 }, { -3307, 10, -4 }, { 42459, 10, -4 }, { 3382, 10, -3 }, { -25827, 10, -4 }, { -43821, 10, -4 }, { -17178, 10, -4 }, { 8887, 10, -4 }, { 56672, 10, -4 }, { 47965, 10, -4 }, { -50528, 10, -4 }, { -37467, 10, -4 }, { -58573, 10, -4 }, { 59464, 10, -4 } }, y { { 24024, 10, -4 }, { 3332, 10, -3 }, { -14118, 10, -4 }, { -1376, 10, -4 }, { 9181, 10, -4 }, { 11512, 10, -4 }, { 6727, 10, -4 }, { -3208, 10, -4 }, { 21181, 10, -4 }, { 22362, 10, -4 }, { -13263, 10, -4 }, { 1627, 10, -4 }, { 13818, 10, -4 }, { -14761, 10, -4 }, { -23246, 10, -4 }, { -10664, 10, -4 }, { 9186, 10, -4 }, { 8733, 10, -4 }, { -26242, 10, -4 }, { -34727, 10, -4 }, { -15398, 10, -4 }, { 4453, 10, -4 }, { 13279, 10, -4 }, { -36225, 10, -4 }, { 21662, 10, -4 }, { -7839, 10, -4 }, { -138, 10, -4 }, { 15993, 10, -4 }, { 32302, 10, -4 }, { -7157, 10, -4 }, { -22184, 10, -4 }, { -16666, 10, -4 }, { 18835, 10, -4 }, { 212, 10, -3 }, { -27421, 10, -4 }, { -42491, 10, -4 }, { 40563, 10, -4 }, { -24968, 10, -4 }, { 10349, 10, -4 }, { 10549, 10, -4 }, { -45165, 10, -4 }, { 26515, 10, -4 }, { -11521, 10, -4 } }, z { { 4019, 10, -4 }, { 9425, 10, -4 }, { 11279, 10, -4 }, { 427, 10, -3 }, { 10314, 10, -4 }, { 1805, 10, -4 }, { 14693, 10, -4 }, { 8522, 10, -4 }, { 8046, 10, -4 }, { 3569, 10, -4 }, { 3043, 10, -4 }, { 3529, 10, -4 }, { -4088, 10, -4 }, { 10919, 10, -4 }, { -6016, 10, -4 }, { 4779, 10, -4 }, { -8089, 10, -4 }, { -15773, 10, -4 }, { 9736, 10, -4 }, { -7199, 10, -4 }, { -5589, 10, -4 }, { -18456, 10, -4 }, { -18101, 10, -4 }, { 678, 10, -4 }, { -8107, 10, -4 }, { -17206, 10, -4 }, { 23256, 10, -4 }, { 18486, 10, -4 }, { 1129, 10, -4 }, { 18138, 10, -4 }, { -12288, 10, -4 }, { 13767, 10, -4 }, { -922, 10, -3 }, { -22441, 10, -4 }, { 15891, 10, -4 }, { -14268, 10, -4 }, { 7329, 10, -4 }, { -4617, 10, -4 }, { -27492, 10, -4 }, { -26677, 10, -4 }, { -243, 10, -4 }, { -7349, 10, -4 }, { -25277, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034258F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 915061, 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 { 30448, 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 { "105312 117 18261107414223017501", "10693767 8 17700387231876024431", "11991303 11 17968090907459534319", "12553582 1 18268430312072847842", "12616971 3 16588300571365052368", "12643181 29 18339081472305114654", "12714826 92 18337958994621589026", "13135754 10 18115317790577165403", "13140716 1 18192127468937493065", "13149001 5 18341035393875833217", "13540713 4 18268137837304928385", "13690498 29 18265908027776611014", "13726171 33 18197241285145040528", "13965767 371 11244760754346974733", "14251757 5 18410015394664240668", "14790565 3 18051981324670069745", "15163728 17 17536022273711435021", "16752209 62 18335409218614574603", "17349148 13 13830130619855970596", "17492 54 18116418277141288557", "1813 80 18046347697497626891", "19319366 153 17677607571008734842", "20775438 99 17123621051694960975", "21307412 95 18130516219169014518", "21344244 181 18057583530414721415", "21781051 124 18260271837410844241", "22182313 1 18198332051770632608", "22393880 68 18335710459805838734", "22849339 104 18411146830762816199", "22907989 373 18335418023645327461", "23227448 37 17095534984392626493", "23559900 14 18341892992277660312", "23566358 2 18195244649074582104", "3298306 158 18339915996696929823", "340366 18 18187651280033725796", "350125 39 18334863844315856585", "404807 14 14976046925281082853", "4058900 60 17900540074081719797", "44062 13 18409452487881940958", "460360 51 18337665420970055536", "59755656 520 18270691866152433801", "70251023 43 18049442840273968539", "7237137 82 18261399987057565180", "7399639 24 17550937526609174600", "9709674 26 18199169853935209177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5222, 10, -1 }, { 1064, 10, -2 }, { 393, 10, -2 }, { 156, 10, -2 }, { 892, 10, -2 }, { 218, 10, -2 }, { 48, 10, -2 }, { -7, 10, -2 }, { 504, 10, -2 }, { -487, 10, -2 }, { -32, 10, -2 }, { 5, 10, -1 }, { -24, 10, -2 }, { 141, 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 { 1141371, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2828, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 16, 12, 10, 15, 13, 9, 11, 2, 5, 7, 3, 4, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 -0.15", "11 0.12", "12 -0.14", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.11", "26 -0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "38 0.15", "39 0.15", "4 -0.29", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.12", "6 0.15", "7 0.28", "8 0.62", "9 0.08" } }, { 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 { 4, 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 { "6", "1 2 donor", "1 3 acceptor", "5 1 13 18 23 25 rings", "6 11 14 15 19 20 24 rings", "6 12 16 17 21 22 26 rings", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 26, 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 3 } } }