PC-Compounds ::= { { id { id cid 62787393 }, 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 }, element { s, o, o, o, n, n, n, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 19, 19, 21, 21, 21 }, aid2 { 18, 20, 13, 19, 14, 21, 16, 8, 16, 26, 17, 20, 20, 37, 38, 9, 10, 22, 11, 12, 23, 24, 25, 13, 27, 15, 28, 14, 15, 29, 17, 18, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 22, 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 }, conformers { { x { { 56537, 10, -4 }, { -33399, 10, -4 }, { -49005, 10, -4 }, { 25983, 10, -4 }, { 11024, 10, -4 }, { 31578, 10, -4 }, { 436, 10, -2 }, { -48, 10, -3 }, { -13303, 10, -4 }, { -212, 10, -4 }, { -17466, 10, -4 }, { -2113, 10, -3 }, { -29454, 10, -4 }, { -37282, 10, -4 }, { -3312, 10, -3 }, { 23391, 10, -4 }, { 34188, 10, -4 }, { 47149, 10, -4 }, { -24821, 10, -4 }, { 42631, 10, -4 }, { -5641, 10, -3 }, { 793, 10, -4 }, { -402, 10, -4 }, { -8806, 10, -4 }, { 8899, 10, -4 }, { 10021, 10, -4 }, { -10995, 10, -4 }, { -18024, 10, -4 }, { -38678, 10, -4 }, { 51501, 10, -4 }, { -29509, 10, -4 }, { -15067, 10, -4 }, { -23952, 10, -4 }, { -50858, 10, -4 }, { -59746, 10, -4 }, { -65424, 10, -4 }, { 35623, 10, -4 }, { 52338, 10, -4 } }, y { { 6997, 10, -4 }, { 19798, 10, -4 }, { 7497, 10, -4 }, { -25325, 10, -4 }, { -7873, 10, -4 }, { 10024, 10, -4 }, { 30093, 10, -4 }, { -16121, 10, -4 }, { -986, 10, -3 }, { -19671, 10, -4 }, { 2171, 10, -4 }, { -16029, 10, -4 }, { 8034, 10, -4 }, { 1865, 10, -4 }, { -10167, 10, -4 }, { -1332, 10, -3 }, { -3537, 10, -4 }, { -7111, 10, -4 }, { 2544, 10, -3 }, { 16543, 10, -4 }, { 553, 10, -4 }, { -25598, 10, -4 }, { -10732, 10, -4 }, { -25907, 10, -4 }, { -2521, 10, -3 }, { 2241, 10, -4 }, { 6588, 10, -4 }, { -25401, 10, -4 }, { -15518, 10, -4 }, { -16973, 10, -4 }, { 34734, 10, -4 }, { 28158, 10, -4 }, { 18941, 10, -4 }, { -62, 10, -4 }, { -9267, 10, -4 }, { 6439, 10, -4 }, { 36099, 10, -4 }, { 34739, 10, -4 } }, z { { -7768, 10, -4 }, { 9928, 10, -4 }, { -9506, 10, -4 }, { 719, 10, -4 }, { 3708, 10, -4 }, { -1758, 10, -4 }, { -5169, 10, -4 }, { 6991, 10, -4 }, { 2659, 10, -4 }, { 21932, 10, -4 }, { 836, 10, -3 }, { -71, 10, -2 }, { 4301, 10, -4 }, { -5458, 10, -4 }, { -11158, 10, -4 }, { 829, 10, -4 }, { -2066, 10, -4 }, { -5139, 10, -4 }, { 19829, 10, -4 }, { -4609, 10, -4 }, { -19526, 10, -4 }, { 1589, 10, -4 }, { 28265, 10, -4 }, { 24631, 10, -4 }, { 24457, 10, -4 }, { 3884, 10, -4 }, { 15858, 10, -4 }, { -11643, 10, -4 }, { -1878, 10, -3 }, { -5957, 10, -4 }, { 23226, 10, -4 }, { 1565, 10, -3 }, { 28604, 10, -4 }, { -28948, 10, -4 }, { -16, 10, -1 }, { -2153, 10, -3 }, { -3368, 10, -4 }, { -7409, 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 "03BE0F4100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 595669, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18336266842242691156", "10871710 139 18340772520909091729", "10928967 22 10087379802271525484", "12633257 1 17822001035112180642", "12788726 201 17846778473572219513", "13583140 156 12613038369799544798", "14528608 73 18409725192413808918", "14848178 96 18261678172743792508", "14931854 50 18343304773122777084", "15064981 194 18265070187226093957", "15183329 4 18336833005496470382", "16994733 274 16806145689706910029", "17959699 21 18334566915693380589", "1813 80 17541079979723027418", "193927 3 12751241449223702175", "20300324 65 18060420209588105425", "20693207 138 15769476708323211447", "20871999 31 17632857508188453779", "21033648 29 16877655777718202972", "212916 134 14707203289043714873", "21315763 76 18334570248656859788", "21864079 5 18267315230776790664", "22079108 93 18041013821100305875", "22182937 141 18188506777362939122", "23366157 5 17768254505702490447", "23402655 69 18413393124923922942", "23557571 272 17059759053710514562", "23559900 14 18057877125013817232", "2838139 119 18335133172392006693", "312425 83 17630910243147098852", "3472631 163 18271251504322397613", "351380 3 10592043557392064012", "4028521 119 18334293179915265422", "469060 322 16226907686368385891", "474 4 18260830393085311298", "59027123 10 18202292394233416190", "6328613 192 18116162250452929684", "633830 44 18192161394931422179", "9981440 41 18191582163268522730" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40347, 10, -2 }, { 1228, 10, -2 }, { 263, 10, -2 }, { 156, 10, -2 }, { 503, 10, -2 }, { 1, 10, 0 }, { 46, 10, -2 }, { 565, 10, -2 }, { -68, 10, -1 }, { 121, 10, -2 }, { 96, 10, -2 }, { -196, 10, -2 }, { 9, 10, -2 }, { -156, 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 { 838324, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2334, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 47, 96, 84, 71, 26, 98, 77, 34, 14, 12, 8, 32, 64, 94, 97, 78, 76, 24, 15, 38, 61, 40, 49, 66, 69, 52, 62, 90, 86, 51, 2, 79, 43, 92, 3, 95, 37, 89, 56, 65, 70, 29, 16, 85, 36, 57, 88, 35, 80, 42, 63, 72, 55, 87, 25, 18, 33, 93, 22, 10, 68, 54, 73, 81, 60, 7, 20, 28, 39, 46, 17, 27, 67, 44, 50, 75, 21, 59, 4, 53, 6, 45, 74, 9, 82, 30, 48, 11, 58, 19, 31, 23, 5, 91, 13, 41, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "11 -0.15", "12 -0.15", "13 0.08", "14 0.08", "15 -0.15", "16 0.72", "17 0.14", "18 -0.11", "19 0.28", "2 -0.36", "20 0.46", "21 0.28", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "37 0.4", "38 0.4", "4 -0.57", "5 -0.73", "6 -0.57", "7 -0.88", "8 0.44", "9 -0.14" } }, { 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 { 6, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "3 6 7 20 cation", "5 1 6 17 18 20 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }