PC-Compounds ::= { { id { id cid 60189438 }, 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, n, n, n, 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, 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, 14, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 14, 49, 15, 16, 19, 8, 11, 16, 12, 13, 19, 15, 17, 37, 9, 12, 28, 10, 14, 29, 11, 15, 30, 13, 31, 32, 33, 18, 34, 35, 22, 20, 21, 36, 25, 38, 26, 23, 39, 40, 24, 41, 42, 27, 43, 44, 24, 45, 46, 47, 48, 26, 50, 51, 52, 53, 54 }, 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, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 13, bottom 10, below 31, parity counterclockwise, 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 { { 21261, 10, -4 }, { -16432, 10, -4 }, { 23086, 10, -4 }, { 20139, 10, -4 }, { 18175, 10, -4 }, { 12601, 10, -4 }, { -24597, 10, -4 }, { 21448, 10, -4 }, { 8896, 10, -4 }, { -2107, 10, -4 }, { 4236, 10, -4 }, { 22872, 10, -4 }, { 3832, 10, -4 }, { 11239, 10, -4 }, { -15022, 10, -4 }, { 26536, 10, -4 }, { -37811, 10, -4 }, { -4761, 10, -4 }, { 12621, 10, -4 }, { -43688, 10, -4 }, { -47826, 10, -4 }, { 40604, 10, -4 }, { -4923, 10, -3 }, { -5228, 10, -3 }, { -5272, 10, -4 }, { 2764, 10, -4 }, { 48717, 10, -4 }, { 30672, 10, -4 }, { 6657, 10, -4 }, { -4186, 10, -4 }, { 223, 10, -4 }, { 32518, 10, -4 }, { 22882, 10, -4 }, { 2085, 10, -4 }, { 14557, 10, -4 }, { -37217, 10, -4 }, { -22491, 10, -4 }, { -11594, 10, -4 }, { -51942, 10, -4 }, { -3645, 10, -3 }, { -43728, 10, -4 }, { -56502, 10, -4 }, { 40309, 10, -4 }, { 45227, 10, -4 }, { -5813, 10, -3 }, { -41768, 10, -4 }, { -467, 10, -2 }, { -62912, 10, -4 }, { 22575, 10, -4 }, { -12448, 10, -4 }, { 2436, 10, -4 }, { 49222, 10, -4 }, { 58963, 10, -4 }, { 44481, 10, -4 } }, y { { 27825, 10, -4 }, { 3584, 10, -4 }, { 8592, 10, -4 }, { -35245, 10, -4 }, { 7782, 10, -4 }, { -164, 10, -2 }, { 5544, 10, -4 }, { 7153, 10, -4 }, { 13114, 10, -4 }, { 12257, 10, -4 }, { 3834, 10, -4 }, { -7772, 10, -4 }, { -11122, 10, -4 }, { 27624, 10, -4 }, { 6738, 10, -4 }, { 9861, 10, -4 }, { 281, 10, -4 }, { -19174, 10, -4 }, { -30022, 10, -4 }, { -6042, 10, -4 }, { 11306, 10, -4 }, { 14042, 10, -4 }, { 5722, 10, -4 }, { 16703, 10, -4 }, { -33211, 10, -4 }, { -38589, 10, -4 }, { 15614, 10, -4 }, { 12466, 10, -4 }, { 7376, 10, -4 }, { 22313, 10, -4 }, { 6281, 10, -4 }, { -11441, 10, -4 }, { -9473, 10, -4 }, { 31952, 10, -4 }, { 33784, 10, -4 }, { -6983, 10, -4 }, { 9074, 10, -4 }, { -15378, 10, -4 }, { -12724, 10, -4 }, { -11858, 10, -4 }, { 19198, 10, -4 }, { 6996, 10, -4 }, { 23538, 10, -4 }, { 6433, 10, -4 }, { 2853, 10, -4 }, { 9302, 10, -4 }, { 25789, 10, -4 }, { 19315, 10, -4 }, { 37112, 10, -4 }, { -39327, 10, -4 }, { -49152, 10, -4 }, { 6237, 10, -4 }, { 18599, 10, -4 }, { 2329, 10, -3 } }, z { { 29285, 10, -4 }, { 21217, 10, -4 }, { -28447, 10, -4 }, { 16981, 10, -4 }, { -5921, 10, -4 }, { 5391, 10, -4 }, { -495, 10, -4 }, { 8262, 10, -4 }, { 15093, 10, -4 }, { 4218, 10, -4 }, { -6975, 10, -4 }, { 11578, 10, -4 }, { -4217, 10, -4 }, { 193, 10, -2 }, { 9432, 10, -4 }, { -16688, 10, -4 }, { 1882, 10, -4 }, { -10671, 10, -4 }, { 8758, 10, -4 }, { -1067, 10, -3 }, { 5116, 10, -4 }, { -13296, 10, -4 }, { -18657, 10, -4 }, { -8465, 10, -4 }, { -7652, 10, -4 }, { 1572, 10, -4 }, { -25931, 10, -4 }, { 10726, 10, -4 }, { 24163, 10, -4 }, { 288, 10, -4 }, { -16871, 10, -4 }, { 7826, 10, -4 }, { 22412, 10, -4 }, { 23464, 10, -4 }, { 10873, 10, -4 }, { 10059, 10, -4 }, { -9787, 10, -4 }, { -18184, 10, -4 }, { -7916, 10, -4 }, { -16454, 10, -4 }, { 115, 10, -2 }, { 10266, 10, -4 }, { -7851, 10, -4 }, { -6927, 10, -4 }, { -24348, 10, -4 }, { -25846, 10, -4 }, { -11002, 10, -4 }, { -8378, 10, -4 }, { 31847, 10, -4 }, { -13005, 10, -4 }, { 3962, 10, -4 }, { -31574, 10, -4 }, { -23491, 10, -4 }, { -32499, 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 "03966AFE00000001" }, { 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 { 699806, 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 { 50752, 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 { "10305334 12 17768490080336510736", "108634 29 17697584851409085807", "1100329 8 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17317367035266236894", "46194498 28 17896313611402763263", "53917941 68 18045508766426668468", "59755656 520 18050888573414886134", "6443956 14 17908972224058811491", "6669772 16 18059283392243661568", "81228 2 17475802429652942307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51723, 10, -2 }, { 823, 10, -2 }, { 379, 10, -2 }, { 246, 10, -2 }, { 945, 10, -2 }, { 431, 10, -2 }, { -18, 10, -2 }, { -583, 10, -2 }, { -554, 10, -2 }, { -218, 10, -2 }, { 154, 10, -2 }, { -234, 10, -2 }, { -162, 10, -2 }, { -105, 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 { 1108661, 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 { 2836, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 25, 9, 32, 20, 14, 19, 12, 26, 28, 6, 30, 33, 8, 31, 15, 23, 13, 17, 5, 22, 11, 3, 7, 18, 24, 10, 4, 27, 2, 29, 16 } } } } }, 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 { "26", "1 -0.68", "10 0.06", "11 0.44", "12 0.3", "13 -0.03", "14 0.28", "15 0.57", "16 0.57", "17 0.3", "18 -0.15", "19 0.62", "2 -0.57", "22 0.06", "25 -0.15", "26 -0.14", "3 -0.57", "37 0.37", "38 0.15", "4 -0.57", "49 0.4", "5 -0.66", "50 0.15", "51 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 { 78, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 17 20 21 23 24 rings", "6 6 13 18 19 25 26 rings", "8 5 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }