PC-Compounds ::= { { id { id cid 67903059 }, 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 }, element { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 4, 5, 6, 14, 7, 8, 20, 9, 10, 21, 11, 12, 22, 13, 14, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 15, 16, 17, 18, 39, 19, 40, 19, 41, 42 }, order { single, single, single, single, triple, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 2, top 7, bottom 8, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 13, bottom 14, below 23, 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 }, conformers { { x { { -14979, 10, -4 }, { 14455, 10, -4 }, { -14307, 10, -4 }, { 9196, 10, -4 }, { 23576, 10, -4 }, { 21187, 10, -4 }, { -4285, 10, -4 }, { 19819, 10, -4 }, { 24742, 10, -4 }, { 18596, 10, -4 }, { 35184, 10, -4 }, { 21769, 10, -4 }, { -14674, 10, -4 }, { -99, 10, -2 }, { -19956, 10, -4 }, { -18894, 10, -4 }, { -29457, 10, -4 }, { -28396, 10, -4 }, { -33677, 10, -4 }, { 6428, 10, -4 }, { 33814, 10, -4 }, { 15538, 10, -4 }, { -2155, 10, -4 }, { 21918, 10, -4 }, { 28477, 10, -4 }, { 15599, 10, -4 }, { 2731, 10, -3 }, { 32765, 10, -4 }, { 15344, 10, -4 }, { 2405, 10, -3 }, { 20777, 10, -4 }, { 8046, 10, -4 }, { 37533, 10, -4 }, { 3878, 10, -3 }, { 42545, 10, -4 }, { 22953, 10, -4 }, { 12445, 10, -4 }, { 30181, 10, -4 }, { -15004, 10, -4 }, { -33669, 10, -4 }, { -31693, 10, -4 }, { -41077, 10, -4 } }, y { { 5021, 10, -4 }, { 3142, 10, -4 }, { -36361, 10, -4 }, { -10284, 10, -4 }, { 73, 10, -2 }, { 3332, 10, -4 }, { -12463, 10, -4 }, { -20556, 10, -4 }, { 22514, 10, -4 }, { 1907, 10, -4 }, { -2551, 10, -4 }, { 17574, 10, -4 }, { -1786, 10, -4 }, { -25859, 10, -4 }, { 647, 10, -3 }, { -376, 10, -4 }, { 16137, 10, -4 }, { 9291, 10, -4 }, { 17547, 10, -4 }, { -12459, 10, -4 }, { 355, 10, -3 }, { -2329, 10, -4 }, { -12756, 10, -4 }, { -21653, 10, -4 }, { -20749, 10, -4 }, { -30482, 10, -4 }, { 26026, 10, -4 }, { 26199, 10, -4 }, { 27476, 10, -4 }, { 6882, 10, -4 }, { -8709, 10, -4 }, { 4178, 10, -4 }, { -8013, 10, -4 }, { -8847, 10, -4 }, { 5633, 10, -4 }, { 17122, 10, -4 }, { 23032, 10, -4 }, { 2355, 10, -3 }, { -6721, 10, -4 }, { 2265, 10, -3 }, { 10381, 10, -4 }, { 25072, 10, -4 } }, z { { 26875, 10, -4 }, { -982, 10, -4 }, { -1463, 10, -4 }, { -3775, 10, -4 }, { -116, 10, -2 }, { 11975, 10, -4 }, { 366, 10, -3 }, { 344, 10, -4 }, { -11917, 10, -4 }, { -24972, 10, -4 }, { 10511, 10, -4 }, { 17426, 10, -4 }, { 486, 10, -4 }, { 772, 10, -4 }, { 10411, 10, -4 }, { -12734, 10, -4 }, { 7116, 10, -4 }, { -16029, 10, -4 }, { -6105, 10, -4 }, { -14086, 10, -4 }, { -11288, 10, -4 }, { 19463, 10, -4 }, { 14374, 10, -4 }, { 11009, 10, -4 }, { -6323, 10, -4 }, { -1903, 10, -4 }, { -21985, 10, -4 }, { -5506, 10, -4 }, { -9246, 10, -4 }, { -33114, 10, -4 }, { -26591, 10, -4 }, { -26888, 10, -4 }, { 19765, 10, -4 }, { 2466, 10, -4 }, { 1045, 10, -3 }, { 28331, 10, -4 }, { 15597, 10, -4 }, { 13913, 10, -4 }, { -20648, 10, -4 }, { 14732, 10, -4 }, { -2632, 10, -3 }, { -8671, 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 "040C1E5300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 871338, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, 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 17833882344064954541", "11244481 83 16734420129971987010", "11640471 11 17916017954577985233", "128993 33 18044120001072204836", "13693222 7 18409171042774465068", "14614273 12 18191881234103758655", "14817 1 11938902905885130043", "15775835 57 18129936767729727641", "15852999 172 18270944791790677822", "16945 1 18267583700919602191", "17492 54 15907089534692894773", "18186145 218 18271525278285076653", "18981168 100 18339661017209846572", "19765921 60 17987780931239392769", "20511035 2 17458352913568089581", "20600515 1 17114398489468139482", "21524375 3 18411130304029107199", "22802520 49 17273163338670570200", "23419403 2 16909161394486120067", "23557571 272 17983007044613842566", "23559900 14 18201453467583934630", "2748010 2 18336555914969283519", "350125 39 18336837475623949930", "474 4 18263076618237421533", "549884 4 17631467686525139352", "6992083 37 18041260120126069518", "74978 22 18408605885450459956", "81228 2 18122355832867632291", "9981440 41 17415528121457321386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38292, 10, -2 }, { 524, 10, -2 }, { 274, 10, -2 }, { 216, 10, -2 }, { 28, 10, -2 }, { 23, 10, -1 }, { 26, 10, -2 }, { -268, 10, -2 }, { -25, 10, -2 }, { 44, 10, -2 }, { -16, 10, -2 }, { -23, 10, -2 }, { -97, 10, -2 }, { -11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 771526, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2241, 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 { 2, 19, 3, 21, 18, 13, 15, 1, 12, 20, 11, 10, 8, 17, 9, 5, 6, 16, 4, 7, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "18", "1 -0.18", "13 -0.14", "14 0.36", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "3 -0.56", "39 0.15", "4 0.27", "40 0.15", "41 0.15", "42 0.15", "5 0.27", "6 0.27", "7 0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 2 cation", "1 3 acceptor", "3 5 9 10 hydrophobe", "3 6 11 12 hydrophobe", "6 13 15 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }