PC-Compounds ::= { { id { id cid 442070 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 26 }, aid2 { 8, 39, 11, 43, 12, 44, 18, 48, 23, 25, 54, 8, 9, 10, 27, 9, 12, 14, 15, 11, 17, 28, 13, 16, 13, 29, 19, 30, 31, 32, 33, 34, 35, 36, 18, 22, 37, 21, 38, 20, 23, 40, 41, 42, 21, 45, 46, 25, 24, 47, 24, 26, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 11, bottom 17, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 8, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 12, bottom 19, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 11, top 18, bottom 22, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 16, bottom 20, below 23, parity clockwise, 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 }, conformers { { x { { 43109, 10, -4 }, { 6488, 10, -4 }, { 32629, 10, -4 }, { -13218, 10, -4 }, { -41973, 10, -4 }, { -21801, 10, -4 }, { 22896, 10, -4 }, { 31578, 10, -4 }, { 318, 10, -2 }, { 7852, 10, -4 }, { 2547, 10, -4 }, { 25384, 10, -4 }, { 10176, 10, -4 }, { 2632, 10, -3 }, { 43675, 10, -4 }, { -13073, 10, -4 }, { 358, 10, -4 }, { -19833, 10, -4 }, { 5198, 10, -4 }, { -22528, 10, -4 }, { -1236, 10, -3 }, { -20746, 10, -4 }, { -32549, 10, -4 }, { -31933, 10, -4 }, { -1779, 10, -3 }, { -42206, 10, -4 }, { 25807, 10, -4 }, { 5998, 10, -4 }, { 26858, 10, -4 }, { 838, 10, -3 }, { 16803, 10, -4 }, { 24966, 10, -4 }, { 33613, 10, -4 }, { 51929, 10, -4 }, { 41196, 10, -4 }, { 47361, 10, -4 }, { -16095, 10, -4 }, { 6212, 10, -4 }, { 40437, 10, -4 }, { 11931, 10, -4 }, { 4507, 10, -4 }, { -4524, 10, -4 }, { 3477, 10, -4 }, { 28722, 10, -4 }, { -32125, 10, -4 }, { -23884, 10, -4 }, { -17885, 10, -4 }, { -18326, 10, -4 }, { -10302, 10, -4 }, { -26343, 10, -4 }, { -39771, 10, -4 }, { -42999, 10, -4 }, { -51981, 10, -4 }, { -30336, 10, -4 } }, y { { -2592, 10, -4 }, { -7173, 10, -4 }, { -23662, 10, -4 }, { -1445, 10, -4 }, { -4524, 10, -4 }, { 45316, 10, -4 }, { 9663, 10, -4 }, { -2617, 10, -4 }, { 7326, 10, -4 }, { 8622, 10, -4 }, { -536, 10, -3 }, { -16173, 10, -4 }, { -16247, 10, -4 }, { 3462, 10, -4 }, { 16324, 10, -4 }, { -5336, 10, -4 }, { 20781, 10, -4 }, { 986, 10, -4 }, { -30671, 10, -4 }, { 16012, 10, -4 }, { 24251, 10, -4 }, { -18081, 10, -4 }, { -7153, 10, -4 }, { -19246, 10, -4 }, { 37405, 10, -4 }, { -29868, 10, -4 }, { 17091, 10, -4 }, { 927, 10, -3 }, { -21427, 10, -4 }, { -14471, 10, -4 }, { -1616, 10, -4 }, { 1251, 10, -3 }, { -2737, 10, -4 }, { 11122, 10, -4 }, { 25202, 10, -4 }, { 19899, 10, -4 }, { 425, 10, -4 }, { 27727, 10, -4 }, { -3726, 10, -4 }, { -37828, 10, -4 }, { -33469, 10, -4 }, { -32125, 10, -4 }, { 554, 10, -4 }, { -2202, 10, -3 }, { 17068, 10, -4 }, { 20691, 10, -4 }, { -25313, 10, -4 }, { 2748, 10, -4 }, { 43087, 10, -4 }, { 35839, 10, -4 }, { -37779, 10, -4 }, { -34432, 10, -4 }, { -25759, 10, -4 }, { 4192, 10, -3 } }, z { { 11981, 10, -4 }, { 20936, 10, -4 }, { -7717, 10, -4 }, { -17367, 10, -4 }, { -13566, 10, -4 }, { -155, 10, -3 }, { 4043, 10, -4 }, { 3317, 10, -4 }, { -7941, 10, -4 }, { 22, 10, -2 }, { 7188, 10, -4 }, { 2054, 10, -4 }, { -1229, 10, -4 }, { -21271, 10, -4 }, { -9178, 10, -4 }, { 7283, 10, -4 }, { 7309, 10, -4 }, { -504, 10, -3 }, { 465, 10, -4 }, { -3367, 10, -4 }, { 4425, 10, -4 }, { 9423, 10, -4 }, { -624, 10, -3 }, { 2196, 10, -4 }, { 944, 10, -3 }, { 2205, 10, -4 }, { 11389, 10, -4 }, { -8541, 10, -4 }, { 11578, 10, -4 }, { -11806, 10, -4 }, { -21826, 10, -4 }, { -27339, 10, -4 }, { -26616, 10, -4 }, { -14158, 10, -4 }, { -151, 10, -2 }, { 501, 10, -4 }, { 16192, 10, -4 }, { 13314, 10, -4 }, { 21261, 10, -4 }, { -4383, 10, -4 }, { 11025, 10, -4 }, { -4305, 10, -4 }, { 2601, 10, -3 }, { -16452, 10, -4 }, { 1891, 10, -4 }, { -13202, 10, -4 }, { 16955, 10, -4 }, { -24499, 10, -4 }, { 15053, 10, -4 }, { 16104, 10, -4 }, { 937, 10, -3 }, { -7711, 10, -4 }, { 4913, 10, -4 }, { -4737, 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 "0006BED600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 910719, 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 { 76162, 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 { "104564 63 18341901770299178705", "10498660 4 18336831990865758430", "10759866 29 17822853203689304206", "10863032 1 18410858737251635822", "10967382 1 18051130598821648819", "1100329 8 17402888925805286779", "11115154 58 17630579359700214365", "11578080 2 17274238574821488712", "12035758 1 17834957851183590088", "12173636 292 18267019449654153541", "12553582 1 18198621227570957223", "12788726 201 18411706495087328681", "13140716 1 18341891939451737833", "13224815 77 18261398879035409590", "13911987 19 17903376032006814572", "14178342 30 18192702359258192882", "14223421 5 18341895186314488194", "14787075 74 17971193878752967403", "14790565 3 18194982952501533945", "15664445 248 18054533535933662029", "16752209 62 18412266116878399712", "16945 1 18339650035194618794", "17349148 13 18187078469135838986", "17492 54 17972884931910244974", "17492 89 18409166580663024370", "17980427 23 18193539096597661504", "1813 80 17915473889711490799", "19930381 70 18123190370576839745", "20645476 183 17908145373929373181", "20715895 44 17969201366505046669", "20905425 154 18342181042105418190", "21285901 2 17917998252592830901", "22907989 373 17754494375066947580", "23557571 272 18130499726536529096", "23558518 356 18190185598179317138", "23559900 14 18337097961417387986", "238 59 17331363955388752373", "266924 87 18410581686370827836", "2748010 2 17619915393046164370", "283562 15 18339088180410742616", "3298306 158 17184478053319007365", "3380486 145 17903943367148407218", "350125 39 18193573172029404808", "469060 322 18267882724863750809", "6443956 14 18266179629240108099", "7164475 11 18410015403375143620", "7832392 63 17978510836894220336", "81228 2 18411698760104540425", "9709674 26 18269835333118702238" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49985, 10, -2 }, { 706, 10, -2 }, { 399, 10, -2 }, { 137, 10, -2 }, { 128, 10, -2 }, { 338, 10, -2 }, { -24, 10, -2 }, { -236, 10, -2 }, { -163, 10, -2 }, { -299, 10, -2 }, { 64, 10, -2 }, { 4, 10, -1 }, { 2, 10, -2 }, { -24, 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 { 1081304, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2715, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 2 } } } } }, 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 -0.55", "10 0.23", "11 0.28", "12 0.38", "14 0.09", "15 0.09", "16 0.14", "17 -0.29", "18 0.34", "2 -0.68", "20 0.14", "21 -0.28", "22 -0.29", "23 0.49", "24 -0.12", "25 0.42", "26 0.14", "27 0.1", "3 -0.68", "38 0.15", "39 0.4", "4 -0.68", "43 0.4", "44 0.4", "47 0.15", "48 0.4", "5 -0.57", "54 0.4", "6 -0.68", "7 -0.19", "8 0.05", "9 -0.19" } }, { 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 { 18, 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 { "15", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "3 9 14 15 hydrophobe", "5 16 18 22 23 24 rings", "7 10 11 16 17 18 20 21 rings", "7 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }