PC-Compounds ::= { { id { id cid 69334704 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 16, 16, 16, 16, 18, 18, 18 }, aid2 { 6, 17, 15, 32, 17, 5, 6, 7, 8, 9, 10, 11, 19, 13, 20, 14, 21, 12, 22, 12, 23, 24, 15, 25, 15, 26, 17, 18, 27, 28, 29, 30, 31 }, order { single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { -11892, 10, -4 }, { 47922, 10, -4 }, { -13678, 10, -4 }, { -7133, 10, -4 }, { 7092, 10, -4 }, { -16162, 10, -4 }, { -11787, 10, -4 }, { 14203, 10, -4 }, { 13702, 10, -4 }, { -29845, 10, -4 }, { -2547, 10, -3 }, { -345, 10, -2 }, { 27923, 10, -4 }, { 27422, 10, -4 }, { 34533, 10, -4 }, { -6181, 10, -4 }, { -10988, 10, -4 }, { -5163, 10, -4 }, { -493, 10, -3 }, { 9236, 10, -4 }, { 838, 10, -3 }, { -36943, 10, -4 }, { -29094, 10, -4 }, { -45153, 10, -4 }, { 33407, 10, -4 }, { 32459, 10, -4 }, { 3661, 10, -4 }, { -13228, 10, -4 }, { -14887, 10, -4 }, { -1676, 10, -4 }, { 1867, 10, -4 }, { 50832, 10, -4 } }, y { { 10328, 10, -4 }, { -1487, 10, -4 }, { 18233, 10, -4 }, { -11567, 10, -4 }, { -8946, 10, -4 }, { -1876, 10, -4 }, { -23967, 10, -4 }, { -9492, 10, -4 }, { -5886, 10, -4 }, { -4586, 10, -4 }, { -26676, 10, -4 }, { -16987, 10, -4 }, { -6983, 10, -4 }, { -3376, 10, -4 }, { -3925, 10, -4 }, { 33067, 10, -4 }, { 20042, 10, -4 }, { 44083, 10, -4 }, { -31697, 10, -4 }, { -11791, 10, -4 }, { -55, 10, -2 }, { 2909, 10, -4 }, { -36336, 10, -4 }, { -19098, 10, -4 }, { -741, 10, -3 }, { -1025, 10, -4 }, { 31368, 10, -4 }, { 36086, 10, -4 }, { 46006, 10, -4 }, { 53373, 10, -4 }, { 41353, 10, -4 }, { 456, 10, -4 } }, z { { 9194, 10, -4 }, { 115, 10, -4 }, { -12739, 10, -4 }, { 489, 10, -4 }, { 388, 10, -4 }, { 486, 10, -3 }, { -3888, 10, -4 }, { -116, 10, -2 }, { 12285, 10, -4 }, { 4856, 10, -4 }, { -3891, 10, -4 }, { 48, 10, -3 }, { -11691, 10, -4 }, { 12193, 10, -4 }, { 206, 10, -4 }, { 5043, 10, -4 }, { -941, 10, -4 }, { -5358, 10, -4 }, { -7284, 10, -4 }, { -20997, 10, -4 }, { 21761, 10, -4 }, { 8254, 10, -4 }, { -7285, 10, -4 }, { 481, 10, -4 }, { -21062, 10, -4 }, { 21531, 10, -4 }, { 9532, 10, -4 }, { 1286, 10, -3 }, { -10013, 10, -4 }, { -744, 10, -4 }, { -13299, 10, -4 }, { 919, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0421F6B000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 531946, 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 { 25372, 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 { "10165383 225 17261913985909169776", "10989021 7 18195244640362808547", "11578080 2 17317571586734857367", "11640471 11 17460318750433479148", "11725454 13 16694362679747313330", "11833330 49 18409731767929636816", "12173636 292 18051134687673193397", "133893 2 17758965105425464089", "13583140 156 17843086309495470826", "14181834 199 17906162211667058255", "14614273 12 18270685246964368875", "14955137 171 18122658100076103987", "15490181 7 17835817300073255739", "15490181 8 17544460960939876043", "1601671 61 18338521846682007225", "16945 1 18412542085274864587", "17134986 127 17401208876296010916", "17357779 13 18129923681285935607", "19868273 325 18410576227309320795", "200 152 16950276347163416218", "20344682 1 17917998307979116262", "20510252 161 18340207384299650600", "20600515 1 18199760291568327727", "20905425 154 18051139386478003277", "21029758 27 18264213676405976139", "21339142 36 18409439302300317077", "21524375 3 17540260843385285745", "22112679 90 18266479739536603711", "23366157 5 17612586031366173967", "23402539 116 18343295993982601694", "23419403 2 17771314712559769577", "23557571 272 18342462534499037030", "23558518 356 17471000386107457961", "23559900 14 18130512946810421670", "238 59 17042602016815525493", "25147074 1 17554340490076657283", "2748010 2 18198885080333496433", "350125 39 17690855462353102563", "6442390 28 17766577758848680145", "7364860 26 17765155364337404595", "77492 1 17821447975767464890", "81228 2 18341062851717548139", "90316 7 18410001143962259123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 551, 10, -2 }, { 396, 10, -2 }, { 111, 10, -2 }, { 43, 10, -1 }, { 625, 10, -2 }, { -2, 10, -2 }, { -355, 10, -2 }, { 17, 10, -2 }, { -262, 10, -2 }, { -85, 10, -2 }, { 45, 10, -2 }, { 2, 10, -2 }, { 3, 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 { 758657, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1935, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 28, 4, 18, 27, 16, 10, 31, 29, 11, 6, 24, 30, 23, 19, 26, 21, 7, 12, 8, 20, 9, 22, 13, 25, 2, 15, 32, 17, 5, 3, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 0.06", "17 0.66", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "32 0.45", "6 0.08", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "5", "1 18 hydrophobe", "1 2 donor", "1 3 acceptor", "6 4 6 7 10 11 12 rings", "6 5 8 9 13 14 15 rings" } } }, count { heavy-atom 18, 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 2 } } }