PC-Compounds ::= { { id { id cid 67203451 }, 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, 55, 56 }, element { s, o, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 16, 12, 13, 8, 9, 10, 18, 19, 43, 17, 23, 18, 23, 23, 54, 55, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 15, 17, 20, 17, 18, 21, 22, 42, 26, 44, 24, 25, 45, 46, 47, 27, 48, 28, 49, 50, 51, 29, 52, 29, 53, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 19, above 4, top 21, bottom 22, below 42, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 4937, 10, -4 }, { 82367, 10, -4 }, { 53905, 10, -4 }, { -25749, 10, -4 }, { -7549, 10, -4 }, { -2661, 10, -3 }, { -27926, 10, -4 }, { 40917, 10, -4 }, { 61538, 10, -4 }, { 61611, 10, -4 }, { 30787, 10, -4 }, { 75094, 10, -4 }, { 7516, 10, -3 }, { 17275, 10, -4 }, { 13031, 10, -4 }, { -6303, 10, -4 }, { -586, 10, -4 }, { -19562, 10, -4 }, { -39373, 10, -4 }, { 21439, 10, -4 }, { -48694, 10, -4 }, { -41287, 10, -4 }, { -20246, 10, -4 }, { -61208, 10, -4 }, { -44767, 10, -4 }, { 20819, 10, -4 }, { -69797, 10, -4 }, { -53353, 10, -4 }, { -65868, 10, -4 }, { 41787, 10, -4 }, { 36928, 10, -4 }, { 56237, 10, -4 }, { 63102, 10, -4 }, { 63113, 10, -4 }, { 56255, 10, -4 }, { 34169, 10, -4 }, { 29964, 10, -4 }, { 74022, 10, -4 }, { 8103, 10, -3 }, { 81144, 10, -4 }, { 74084, 10, -4 }, { -41541, 10, -4 }, { -2024, 10, -3 }, { 29541, 10, -4 }, { -39273, 10, -4 }, { -5155, 10, -3 }, { -34498, 10, -4 }, { -64391, 10, -4 }, { -35173, 10, -4 }, { 2804, 10, -3 }, { 1351, 10, -3 }, { -79544, 10, -4 }, { -50316, 10, -4 }, { -23694, 10, -4 }, { -37556, 10, -4 }, { -72558, 10, -4 } }, y { { -11154, 10, -4 }, { -9447, 10, -4 }, { -96, 10, -2 }, { -11748, 10, -4 }, { 25535, 10, -4 }, { 12028, 10, -4 }, { 35361, 10, -4 }, { -4132, 10, -4 }, { 17, 10, -3 }, { -13627, 10, -4 }, { -5498, 10, -4 }, { -5708, 10, -4 }, { -19188, 10, -4 }, { -91, 10, -4 }, { 12973, 10, -4 }, { 1461, 10, -4 }, { 13986, 10, -4 }, { 675, 10, -4 }, { -13003, 10, -4 }, { 23996, 10, -4 }, { -1117, 10, -3 }, { -26394, 10, -4 }, { 23647, 10, -4 }, { -5295, 10, -4 }, { -15356, 10, -4 }, { 36646, 10, -4 }, { -3606, 10, -4 }, { -13668, 10, -4 }, { -7792, 10, -4 }, { 6248, 10, -4 }, { -9789, 10, -4 }, { 2839, 10, -4 }, { 9365, 10, -4 }, { -5024, 10, -4 }, { -21377, 10, -4 }, { -209, 10, -4 }, { -16053, 10, -4 }, { -14416, 10, -4 }, { 1774, 10, -4 }, { -21637, 10, -4 }, { -28356, 10, -4 }, { -5228, 10, -4 }, { -20075, 10, -4 }, { 2235, 10, -3 }, { -34817, 10, -4 }, { -27471, 10, -4 }, { -27294, 10, -4 }, { -2005, 10, -4 }, { -20142, 10, -4 }, { 44108, 10, -4 }, { 39571, 10, -4 }, { 963, 10, -4 }, { -16966, 10, -4 }, { 44391, 10, -4 }, { 3456, 10, -3 }, { -6488, 10, -4 } }, z { { 118, 10, -4 }, { 736, 10, -4 }, { 74, 10, -3 }, { -9317, 10, -4 }, { -2417, 10, -4 }, { -8744, 10, -4 }, { -8268, 10, -4 }, { -3132, 10, -4 }, { 863, 10, -3 }, { -11106, 10, -4 }, { 824, 10, -3 }, { 12444, 10, -4 }, { -6821, 10, -4 }, { 4298, 10, -4 }, { 3459, 10, -4 }, { -2885, 10, -4 }, { -687, 10, -4 }, { -6983, 10, -4 }, { -13543, 10, -4 }, { 6441, 10, -4 }, { -1759, 10, -4 }, { -2063, 10, -3 }, { -638, 10, -3 }, { -3611, 10, -4 }, { 10953, 10, -4 }, { 1198, 10, -4 }, { 725, 10, -3 }, { 21814, 10, -4 }, { 19963, 10, -4 }, { -6596, 10, -4 }, { -11671, 10, -4 }, { 17829, 10, -4 }, { 2835, 10, -4 }, { -17759, 10, -4 }, { -16709, 10, -4 }, { 17226, 10, -4 }, { 11169, 10, -4 }, { 19027, 10, -4 }, { 17793, 10, -4 }, { -15655, 10, -4 }, { -898, 10, -4 }, { -20997, 10, -4 }, { -7527, 10, -4 }, { 13526, 10, -4 }, { -13906, 10, -4 }, { -24306, 10, -4 }, { -29183, 10, -4 }, { -13467, 10, -4 }, { 1271, 10, -3 }, { 4355, 10, -4 }, { -624, 10, -3 }, { 5809, 10, -4 }, { 31706, 10, -4 }, { -663, 10, -3 }, { -11226, 10, -4 }, { 28419, 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 "0401717B00000001" }, { 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 { 732841, 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 { 50824, 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 { "10 15 13254794646847504418", "12107183 9 18131639989178103715", "12166972 35 17894915127312788564", "12422481 6 18060139864245803229", "12760667 363 18410291419669863183", "13150687 139 12035447216911738120", "13673619 4 18259985980781761332", "13690498 29 18334290938079987604", "13941219 33 17418095394876509630", "14675019 173 18113059346439069597", "14790565 3 17470454401254913269", "14856354 85 17240207638561296543", "15021287 119 18343022220282705089", "15131766 46 14618509122131593754", "15238133 3 16702034097049612193", "15461852 350 14851890236320545818", "16087824 20 18264482881458344173", "17686467 74 18187077365989068340", "18335252 98 18412827963732445434", "20101258 96 18334296452897376309", "20105231 36 18408892827968927114", "20739085 24 18265342870790092101", "21130935 74 17703220836708237374", "21150785 3 14634870851390172138", "21267235 1 18409731751266634796", "21792961 116 17822281358589698239", "2260408 40 16702312239131850308", "23522609 53 17985852520567104600", "23559900 14 18269816722978267164", "2747138 104 18333735736484457986", "3178227 256 18336272309509498386", "3383291 50 18260828219953796634", "350125 39 18411980282067441013", "5470011 282 17748832908756236846", "57527295 17 17824232996815492743", "6371009 1 9295288343760317718", "999808 66 18335144180514524907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56988, 10, -2 }, { 2078, 10, -2 }, { 31, 10, -1 }, { 15, 10, -1 }, { 2244, 10, -2 }, { 332, 10, -2 }, { 29, 10, -2 }, { -1528, 10, -2 }, { 53, 10, -1 }, { -13, 10, -2 }, { -96, 10, -2 }, { -221, 10, -2 }, { -81, 10, -2 }, { 94, 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 { 1206896, 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 { 3213, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 78, 52, 4, 93, 54, 85, 80, 35, 47, 88, 58, 68, 67, 49, 71, 32, 53, 10, 41, 99, 102, 94, 75, 46, 91, 50, 55, 83, 43, 2, 56, 45, 66, 73, 30, 44, 100, 104, 101, 96, 37, 74, 63, 24, 25, 61, 26, 34, 77, 90, 15, 8, 33, 31, 39, 84, 89, 36, 72, 9, 62, 103, 97, 29, 79, 87, 6, 51, 12, 28, 19, 65, 82, 40, 76, 21, 69, 42, 38, 57, 60, 11, 95, 81, 17, 20, 27, 22, 64, 98, 16, 7, 14, 92, 13, 23, 18, 59, 86, 70, 5, 48, 3 } } } } }, 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 { "39", "1 -0.08", "10 0.27", "11 0.18", "12 0.28", "13 0.28", "14 -0.14", "15 -0.05", "16 0.04", "17 0.26", "18 0.41", "19 0.51", "2 -0.56", "20 -0.1", "21 -0.14", "23 0.72", "24 -0.15", "25 -0.15", "26 -0.3", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "4 -0.87", "43 0.4", "44 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.4", "56 0.15", "6 -0.62", "7 -0.9", "8 0.27", "9 0.27" } }, { 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 { 82, 10, -1 } }, { 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 { "10", "1 2 acceptor", "1 26 hydrophobe", "1 3 cation", "1 4 donor", "1 7 donor", "4 5 6 7 23 cation", "5 1 14 15 16 17 rings", "6 2 3 9 10 12 13 rings", "6 21 24 25 27 28 29 rings", "6 5 6 16 17 18 23 rings" } } }, count { heavy-atom 29, 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 21 } } }