PC-Compounds ::= { { id { id cid 54664512 }, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 15, 52, 14, 17, 21, 8, 10, 14, 12, 13, 21, 17, 26, 50, 9, 12, 32, 11, 15, 33, 11, 13, 34, 17, 35, 36, 37, 20, 16, 38, 39, 18, 19, 40, 22, 41, 42, 23, 43, 44, 25, 45, 24, 23, 46, 47, 48, 49, 25, 27, 51, 28, 53, 54, 29, 55, 30, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 11, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 10, below 35, parity counterclockwise, type tetrahedral }, planar { left 27, ltop 24, lbottom 55, right 29, rtop 58, rbottom 31, parity opposite, type planar } }, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -23974, 10, -4 }, { -27852, 10, -4 }, { 17559, 10, -4 }, { 11394, 10, -4 }, { -1808, 10, -3 }, { 3375, 10, -4 }, { 17256, 10, -4 }, { -16725, 10, -4 }, { -9014, 10, -4 }, { -5321, 10, -4 }, { -2719, 10, -4 }, { -8101, 10, -4 }, { 4558, 10, -4 }, { -28358, 10, -4 }, { -18436, 10, -4 }, { -4071, 10, -3 }, { 11734, 10, -4 }, { -5311, 10, -3 }, { -40055, 10, -4 }, { 14313, 10, -4 }, { 12283, 10, -4 }, { -56022, 10, -4 }, { -52617, 10, -4 }, { 2331, 10, -3 }, { 23815, 10, -4 }, { 30986, 10, -4 }, { 32964, 10, -4 }, { 40397, 10, -4 }, { 46097, 10, -4 }, { 54914, 10, -4 }, { 56139, 10, -4 }, { -26167, 10, -4 }, { -1684, 10, -4 }, { -6132, 10, -4 }, { -8057, 10, -4 }, { -4395, 10, -4 }, { -1417, 10, -3 }, { -26606, 10, -4 }, { -12971, 10, -4 }, { -4222, 10, -3 }, { -52028, 10, -4 }, { -61542, 10, -4 }, { -39746, 10, -4 }, { -31141, 10, -4 }, { 15434, 10, -4 }, { -49539, 10, -4 }, { -66421, 10, -4 }, { -60739, 10, -4 }, { -51042, 10, -4 }, { 11488, 10, -4 }, { 31498, 10, -4 }, { -29896, 10, -4 }, { 3407, 10, -3 }, { 31244, 10, -4 }, { 28993, 10, -4 }, { 3966, 10, -3 }, { 37305, 10, -4 }, { 50039, 10, -4 }, { 56087, 10, -4 }, { 58446, 10, -4 }, { 61301, 10, -4 }, { 61616, 10, -4 }, { 63323, 10, -4 }, { 51509, 10, -4 } }, y { { 25725, 10, -4 }, { -1113, 10, -4 }, { 2618, 10, -3 }, { -26371, 10, -4 }, { 5085, 10, -4 }, { -9152, 10, -4 }, { 28896, 10, -4 }, { 5283, 10, -4 }, { 18436, 10, -4 }, { 9622, 10, -4 }, { 22007, 10, -4 }, { -6908, 10, -4 }, { -1676, 10, -4 }, { 75, 10, -4 }, { 29526, 10, -4 }, { -3912, 10, -4 }, { 25802, 10, -4 }, { -2311, 10, -4 }, { -18741, 10, -4 }, { -4444, 10, -4 }, { -19535, 10, -4 }, { -16343, 10, -4 }, { -25109, 10, -4 }, { -22228, 10, -4 }, { -14876, 10, -4 }, { 33079, 10, -4 }, { -32597, 10, -4 }, { 21316, 10, -4 }, { -30309, 10, -4 }, { 25616, 10, -4 }, { -4102, 10, -3 }, { 4725, 10, -4 }, { 16753, 10, -4 }, { 12084, 10, -4 }, { 30565, 10, -4 }, { -6257, 10, -4 }, { -16032, 10, -4 }, { 31149, 10, -4 }, { 3892, 10, -3 }, { 2472, 10, -4 }, { 4906, 10, -4 }, { 104, 10, -3 }, { -20065, 10, -4 }, { -23629, 10, -4 }, { 1144, 10, -4 }, { -18763, 10, -4 }, { -17518, 10, -4 }, { -24773, 10, -4 }, { -35561, 10, -4 }, { 2832, 10, -3 }, { -16451, 10, -4 }, { 32903, 10, -4 }, { 38705, 10, -4 }, { 39891, 10, -4 }, { -42573, 10, -4 }, { 14283, 10, -4 }, { 15838, 10, -4 }, { -20265, 10, -4 }, { 3237, 10, -3 }, { 30774, 10, -4 }, { 16884, 10, -4 }, { -38738, 10, -4 }, { -41567, 10, -4 }, { -50873, 10, -4 } }, z { { 3192, 10, -3 }, { -22369, 10, -4 }, { 12946, 10, -4 }, { 20053, 10, -4 }, { -241, 10, -3 }, { 662, 10, -3 }, { -10172, 10, -4 }, { 12092, 10, -4 }, { 1478, 10, -3 }, { -7659, 10, -4 }, { 108, 10, -3 }, { 15664, 10, -4 }, { -5172, 10, -4 }, { -10118, 10, -4 }, { 19467, 10, -4 }, { -2634, 10, -4 }, { 214, 10, -3 }, { -11445, 10, -4 }, { 1193, 10, -4 }, { -1395, 10, -3 }, { 9842, 10, -4 }, { -16571, 10, -4 }, { -4655, 10, -4 }, { -59, 10, -4 }, { -11266, 10, -4 }, { -11853, 10, -4 }, { 2592, 10, -4 }, { -14159, 10, -4 }, { 3554, 10, -4 }, { -15722, 10, -4 }, { 6275, 10, -4 }, { 17509, 10, -4 }, { 22757, 10, -4 }, { -18303, 10, -4 }, { -3297, 10, -4 }, { 25966, 10, -4 }, { 15124, 10, -4 }, { 12354, 10, -4 }, { 20793, 10, -4 }, { 6098, 10, -4 }, { -19603, 10, -4 }, { -5267, 10, -4 }, { 1206, 10, -3 }, { -2924, 10, -4 }, { -23177, 10, -4 }, { -25071, 10, -4 }, { -19749, 10, -4 }, { 2705, 10, -4 }, { -747, 10, -3 }, { -18512, 10, -4 }, { -18783, 10, -4 }, { 34738, 10, -4 }, { -2971, 10, -4 }, { -20425, 10, -4 }, { 4262, 10, -4 }, { -5777, 10, -4 }, { -2314, 10, -3 }, { 2193, 10, -4 }, { -24256, 10, -4 }, { -6737, 10, -4 }, { -17376, 10, -4 }, { 1547, 10, -3 }, { -1962, 10, -4 }, { 7419, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03421D4000000001" }, { 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 { 776128, 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 { 55827, 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 { "107951 10 17024871717734333232", "11045515 52 18044089055980062748", "11135609 187 18263928907247768116", "11421498 54 17987531462380226497", "11488393 25 18334860575133925810", "11578080 2 17968365776423136053", "12293681 25 17605006977525746507", "12597179 24 17897724498994719882", "12788726 201 17917161528623222305", "133893 2 18261686908316986264", "13540713 5 18270133317839208360", "13911987 19 17973741451616261764", "14068700 675 18270949151330488179", "14713325 29 15318825740452088193", "14784336 7 18271812371396138792", "17686467 74 18268975511670506570", "1813 80 18130222657980447791", "18365409 1 17483947187297366553", "19319366 153 18053097607991383214", "20600515 1 17691362418939400529", "20691752 17 18116738282180369660", "21344244 246 18334293214776540614", "21927370 108 18118977896781569682", "23559900 14 18339061732265728275", "25147074 1 18200325328955236289", "266924 1 18271818916678306473", "3383291 50 18198069277983218732", "3504750 166 17398375439786466394", "4280585 95 18191853548797563042", "44802255 64 17246411263448594668", "469060 322 17974843978748643634", "484989 97 17903087964260611374", "57527295 17 18271527615232601749", "6669772 16 17911789490840673496", "7471813 234 18340765953344530678" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59955, 10, -2 }, { 1053, 10, -2 }, { 504, 10, -2 }, { 207, 10, -2 }, { 247, 10, -2 }, { 48, 10, -2 }, { 82, 10, -2 }, { 756, 10, -2 }, { -499, 10, -2 }, { -754, 10, -2 }, { 119, 10, -2 }, { 1, 10, 0 }, { -121, 10, -2 }, { -399, 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 { 1273571, 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 { 3324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 11, 8, 9, 4, 6, 7, 3, 12, 10, 2 } } } } }, 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 { "30", "1 -0.68", "10 0.44", "11 0.06", "12 0.3", "13 -0.03", "14 0.57", "15 0.28", "16 0.06", "17 0.57", "2 -0.57", "20 -0.15", "21 0.62", "24 0.01", "25 -0.15", "26 0.3", "27 -0.15", "29 -0.29", "3 -0.57", "31 0.14", "4 -0.57", "45 0.15", "5 -0.66", "50 0.37", "51 0.15", "52 0.4", "55 0.15", "58 0.15", "6 -0.47", "7 -0.73", "8 0.3" } }, { 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 { 98, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 31 hydrophobe", "1 4 acceptor", "1 7 donor", "5 16 18 19 22 23 rings", "6 6 13 20 21 24 25 rings", "8 5 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }