PC-Compounds ::= { { id { id cid 57385251 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 10, 18, 27, 7, 8, 10, 11, 18, 19, 18, 27, 45, 12, 28, 29, 13, 30, 31, 10, 11, 32, 33, 34, 35, 14, 16, 15, 17, 20, 36, 21, 37, 22, 38, 23, 39, 24, 40, 25, 41, 26, 42, 25, 43, 26, 44, 27, 46, 47, 48 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 9192, 10, -4 }, { -38663, 10, -4 }, { -66426, 10, -4 }, { 16689, 10, -4 }, { -30061, 10, -4 }, { -52474, 10, -4 }, { 30388, 10, -4 }, { 1384, 10, -3 }, { -6915, 10, -4 }, { 6968, 10, -4 }, { -17048, 10, -4 }, { 39125, 10, -4 }, { 8715, 10, -4 }, { 46024, 10, -4 }, { -84, 10, -4 }, { 40346, 10, -4 }, { 12755, 10, -4 }, { -40205, 10, -4 }, { -32614, 10, -4 }, { 54142, 10, -4 }, { -4846, 10, -4 }, { 48463, 10, -4 }, { 7994, 10, -4 }, { -44361, 10, -4 }, { 55362, 10, -4 }, { -806, 10, -4 }, { -55501, 10, -4 }, { 30267, 10, -4 }, { 34779, 10, -4 }, { 667, 10, -3 }, { 22943, 10, -4 }, { -6057, 10, -4 }, { -10616, 10, -4 }, { -13684, 10, -4 }, { -17705, 10, -4 }, { 45269, 10, -4 }, { -3297, 10, -4 }, { 35083, 10, -4 }, { 19438, 10, -4 }, { -24334, 10, -4 }, { 59531, 10, -4 }, { -11698, 10, -4 }, { 49424, 10, -4 }, { 11108, 10, -4 }, { -5992, 10, -3 }, { -45996, 10, -4 }, { 61688, 10, -4 }, { -4518, 10, -4 } }, y { { -12481, 10, -4 }, { 888, 10, -4 }, { -12624, 10, -4 }, { 2233, 10, -4 }, { -13659, 10, -4 }, { -5853, 10, -4 }, { 3092, 10, -4 }, { 10225, 10, -4 }, { -5475, 10, -4 }, { -5673, 10, -4 }, { -14276, 10, -4 }, { -764, 10, -3 }, { 23894, 10, -4 }, { -5325, 10, -4 }, { 30465, 10, -4 }, { -19924, 10, -4 }, { 3002, 10, -3 }, { -5738, 10, -4 }, { -20851, 10, -4 }, { -15296, 10, -4 }, { 43165, 10, -4 }, { -29895, 10, -4 }, { 42719, 10, -4 }, { -20866, 10, -4 }, { -27581, 10, -4 }, { 49291, 10, -4 }, { -12837, 10, -4 }, { 2134, 10, -4 }, { 12888, 10, -4 }, { 5029, 10, -4 }, { 11338, 10, -4 }, { -9031, 10, -4 }, { 4829, 10, -4 }, { -24725, 10, -4 }, { -112, 10, -2 }, { 4217, 10, -4 }, { 25801, 10, -4 }, { -21867, 10, -4 }, { 25418, 10, -4 }, { -26706, 10, -4 }, { -13487, 10, -4 }, { 48282, 10, -4 }, { -39456, 10, -4 }, { 47485, 10, -4 }, { -223, 10, -4 }, { -26603, 10, -4 }, { -35341, 10, -4 }, { 59175, 10, -4 } }, z { { -19118, 10, -4 }, { -20029, 10, -4 }, { 1419, 10, -3 }, { -2842, 10, -4 }, { -39, 10, -2 }, { -298, 10, -3 }, { -775, 10, -3 }, { 9054, 10, -4 }, { -2755, 10, -4 }, { -9073, 10, -4 }, { -9991, 10, -4 }, { -1925, 10, -4 }, { 5544, 10, -4 }, { 9976, 10, -4 }, { 14143, 10, -4 }, { -8417, 10, -4 }, { -6317, 10, -4 }, { -9748, 10, -4 }, { 7708, 10, -4 }, { 15385, 10, -4 }, { 10881, 10, -4 }, { -3009, 10, -4 }, { -9581, 10, -4 }, { 14041, 10, -4 }, { 8892, 10, -4 }, { -982, 10, -4 }, { 8604, 10, -4 }, { -1868, 10, -3 }, { -5556, 10, -4 }, { 15457, 10, -4 }, { 15037, 10, -4 }, { 7568, 10, -4 }, { -2602, 10, -4 }, { -1009, 10, -3 }, { -20496, 10, -4 }, { 15112, 10, -4 }, { 23418, 10, -4 }, { -1772, 10, -3 }, { -13475, 10, -4 }, { 11571, 10, -4 }, { 24639, 10, -4 }, { 17575, 10, -4 }, { -807, 10, -3 }, { -18831, 10, -4 }, { -6996, 10, -4 }, { 2308, 10, -3 }, { 13099, 10, -4 }, { -3527, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BA12300000001" }, { 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 { 702032, 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 { 35522, 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 { "10074138 170 17905024985931579768", "10673678 19 17243879040856458564", "10688039 33 18411981321723196628", "10721379 63 17605015752291203516", "11456790 92 18336840727947512643", "11545043 162 17676481766234821735", "11720765 8 18410009983142929289", "11991303 11 17687194088611626884", "12422481 6 17631461072291048403", "12516196 113 18409728469643082618", "12633257 1 18200319934798091951", "12788726 201 18409733920436330274", "13004483 165 18341043047892078978", "13052359 8 17906731402213488484", "13134695 92 18341606074685790428", "13782708 43 18041565849211129195", "14466204 15 18412268298832783483", "14866123 147 17688870831075536722", "15042514 8 18267307529947998864", "151778 21 17908150120200622589", "15420108 30 17128722798664838788", "15815584 197 18129389206971631335", "17868525 174 18339082704464466745", "17980427 23 16630236000308431471", "1813 80 18272662241848468702", "18785283 64 18194123151292368559", "19301679 30 18267309724866814666", "20739085 24 18201164359559009240", "21304303 282 17687166609194790509", "21344244 78 18342455984367969024", "22033318 11 17982772690456658337", "23559900 14 17531245136565391663", "23845131 108 17333093018485301560", "24893989 43 15023414045842741360", "249057 25 17774730870240431211", "3380486 145 17983257630739752764", "3886686 26 17184742499246294082", "513202 73 18125452912373465602", "6009941 240 17896024469234299574", "6086070 43 18335965520876292071", "621550 5 17967810557014916029", "6442390 28 16895685856810631120", "6703917 75 16820823395857863677", "7164475 11 18339080372724337148", "79837 15 17621319035735519384", "8509985 295 18341337772337021895" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5231, 10, -1 }, { 1255, 10, -2 }, { 56, 10, -1 }, { 156, 10, -2 }, { 637, 10, -2 }, { 973, 10, -2 }, { 5, 10, -2 }, { -1712, 10, -2 }, { -419, 10, -2 }, { -137, 10, -2 }, { -79, 10, -2 }, { 49, 10, -2 }, { -18, 10, -2 }, { 31, 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 { 1113752, 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 { 2882, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 43, 46, 63, 114, 20, 19, 88, 84, 121, 45, 22, 67, 60, 124, 47, 52, 50, 137, 154, 116, 136, 15, 80, 107, 64, 91, 74, 113, 73, 134, 21, 127, 35, 62, 83, 6, 77, 131, 99, 145, 69, 151, 17, 41, 118, 150, 109, 94, 144, 93, 129, 13, 103, 146, 10, 49, 78, 147, 132, 126, 14, 75, 92, 143, 34, 4, 65, 152, 25, 120, 139, 142, 38, 79, 24, 110, 135, 18, 155, 112, 3, 11, 71, 27, 61, 7, 26, 141, 106, 133, 102, 8, 108, 97, 130, 105, 66, 100, 87, 42, 31, 70, 148, 12, 48, 44, 30, 89, 90, 40, 138, 5, 37, 28, 72, 56, 140, 153, 86, 32, 125, 149, 33, 58, 95, 98, 122, 104, 128, 123, 117, 96, 23, 59, 2, 39, 81, 111, 76, 115, 53, 57, 9, 82, 55, 16, 68, 85, 51, 29, 54, 101, 119 } } } } }, 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 { "40", "1 -0.57", "10 0.57", "11 0.3", "12 -0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.04", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.62", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.47", "6 -0.49", "7 0.44", "8 0.44", "9 0.06" } }, { 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 { 8, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "6 12 14 16 20 22 25 rings", "6 13 15 17 21 23 26 rings", "6 5 6 18 19 24 27 rings" } } }, count { heavy-atom 27, 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 3 } } }