PC-Compounds ::= { { id { id cid 60410608 }, 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 }, element { br, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 14, 21, 7, 14, 30, 9, 12, 37, 9, 13, 8, 9, 28, 10, 11, 29, 31, 32, 33, 34, 35, 36, 13, 17, 18, 15, 16, 38, 39, 21, 40, 41, 19, 42, 20, 43, 20, 44, 45, 22, 23, 24, 25, 46, 26, 47, 27, 48, 27, 49 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 28, 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 }, conformers { { x { { 54042, 10, -4 }, { -26585, 10, -4 }, { 5379, 10, -4 }, { -23997, 10, -4 }, { -6337, 10, -4 }, { -16109, 10, -4 }, { -28662, 10, -4 }, { -35606, 10, -4 }, { -17162, 10, -4 }, { -41419, 10, -4 }, { -46893, 10, -4 }, { 2276, 10, -4 }, { -4048, 10, -4 }, { -23353, 10, -4 }, { -18033, 10, -4 }, { -3963, 10, -4 }, { 14676, 10, -4 }, { 2227, 10, -4 }, { 20778, 10, -4 }, { 14682, 10, -4 }, { 6297, 10, -4 }, { 17844, 10, -4 }, { 22848, 10, -4 }, { 23633, 10, -4 }, { 33638, 10, -4 }, { 34423, 10, -4 }, { 39425, 10, -4 }, { -36104, 10, -4 }, { -28289, 10, -4 }, { -20777, 10, -4 }, { -33573, 10, -4 }, { -46508, 10, -4 }, { -48676, 10, -4 }, { -43059, 10, -4 }, { -5197, 10, -3 }, { -54373, 10, -4 }, { -488, 10, -3 }, { -18143, 10, -4 }, { -24982, 10, -4 }, { -4105, 10, -4 }, { -687, 10, -4 }, { 19386, 10, -4 }, { -2427, 10, -4 }, { 30456, 10, -4 }, { 19675, 10, -4 }, { 18651, 10, -4 }, { 19827, 10, -4 }, { 37441, 10, -4 }, { 38821, 10, -4 } }, y { { 197, 10, -3 }, { -15468, 10, -4 }, { -26586, 10, -4 }, { -1199, 10, -3 }, { 12195, 10, -4 }, { 18604, 10, -4 }, { 1679, 10, -4 }, { 5019, 10, -4 }, { 1097, 10, -3 }, { 19219, 10, -4 }, { -4931, 10, -4 }, { 21218, 10, -4 }, { 25073, 10, -4 }, { -19469, 10, -4 }, { -33471, 10, -4 }, { -33562, 10, -4 }, { 26188, 10, -4 }, { 34434, 10, -4 }, { 35495, 10, -4 }, { 39559, 10, -4 }, { -26632, 10, -4 }, { -19714, 10, -4 }, { -24363, 10, -4 }, { -8603, 10, -4 }, { -17901, 10, -4 }, { -214, 10, -3 }, { -6789, 10, -4 }, { 2763, 10, -4 }, { 4311, 10, -4 }, { -16046, 10, -4 }, { 26758, 10, -4 }, { 21289, 10, -4 }, { 20562, 10, -4 }, { -15114, 10, -4 }, { -2285, 10, -4 }, { -5013, 10, -4 }, { 729, 10, -3 }, { -38937, 10, -4 }, { -38579, 10, -4 }, { -28816, 10, -4 }, { -43935, 10, -4 }, { 2302, 10, -3 }, { 37653, 10, -4 }, { 3963, 10, -3 }, { 46805, 10, -4 }, { -33091, 10, -4 }, { -4806, 10, -4 }, { -2167, 10, -3 }, { 6501, 10, -4 } }, z { { 17838, 10, -4 }, { -19721, 10, -4 }, { -211, 10, -2 }, { 3097, 10, -4 }, { 8253, 10, -4 }, { -10653, 10, -4 }, { 3399, 10, -4 }, { 16885, 10, -4 }, { -6, 10, -4 }, { 16949, 10, -4 }, { 19946, 10, -4 }, { 2558, 10, -4 }, { -923, 10, -3 }, { -8571, 10, -4 }, { -5936, 10, -4 }, { 27, 10, -4 }, { 6584, 10, -4 }, { -17622, 10, -4 }, { -189, 10, -3 }, { -13783, 10, -4 }, { -8846, 10, -4 }, { -2393, 10, -4 }, { 977, 10, -3 }, { -8526, 10, -4 }, { 158, 10, -2 }, { -2496, 10, -4 }, { 9667, 10, -4 }, { -4612, 10, -4 }, { 25043, 10, -4 }, { 11829, 10, -4 }, { 15771, 10, -4 }, { 26426, 10, -4 }, { 8855, 10, -4 }, { 21134, 10, -4 }, { 29285, 10, -4 }, { 11944, 10, -4 }, { 16977, 10, -4 }, { -1544, 10, -3 }, { 83, 10, -3 }, { 9886, 10, -4 }, { 1372, 10, -4 }, { 1582, 10, -3 }, { -26883, 10, -4 }, { 839, 10, -4 }, { -20164, 10, -4 }, { 14689, 10, -4 }, { -17972, 10, -4 }, { 2526, 10, -3 }, { -7407, 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 "0399CAF000000001" }, { 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 { 496342, 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 { 50853, 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 { "11370993 70 17040044574338600108", "12035758 1 18044102255074764873", "12422481 6 18411979135679769760", "12553582 1 18408326570773720844", "13122387 1 18338507629770707598", "13140716 1 18267590284814031099", "133893 2 18118400876562128951", "13941206 138 16743958733310440564", "13965767 371 18199748033937569218", "14114207 22 13735468441225009898", "14117953 113 18338794490557403556", "14142880 1 18130211710246044271", "14251740 79 17041219389433428716", "14725015 67 16964633448192593385", "14840074 17 18408324414964194104", "14955137 171 18197244535849286035", "15840311 113 17126776324087812401", "16120349 306 17905890636368945080", "19930381 70 16826414923670348788", "20905425 154 17622451957618232166", "21304303 282 16303411481811301924", "21796203 349 18116743814108809944", "3187 122 17898017823881282165", "392239 28 18269255968449207216", "469060 322 18336527387680530658", "5282940 2 17902511824478149460", "7064713 232 18130784590263717400", "9981440 41 17184996520448345306" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53491, 10, -2 }, { 765, 10, -2 }, { 532, 10, -2 }, { 194, 10, -2 }, { 136, 10, -2 }, { 201, 10, -2 }, { 12, 10, -2 }, { -112, 10, -2 }, { 62, 10, -1 }, { 93, 10, -2 }, { -255, 10, -2 }, { -61, 10, -2 }, { 3, 10, -2 }, { -138, 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 { 1126446, 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 { 3074, 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, 178, 184, 177, 66, 186, 63, 60, 8, 162, 173, 164, 21, 10, 190, 183, 18, 53, 58, 104, 35, 141, 150, 37, 142, 15, 43, 191, 80, 175, 91, 46, 51, 134, 68, 189, 101, 34, 12, 45, 61, 90, 9, 22, 136, 3, 140, 154, 107, 30, 62, 111, 74, 57, 123, 16, 157, 79, 165, 169, 17, 116, 81, 125, 97, 95, 13, 2, 160, 59, 167, 70, 159, 114, 5, 149, 36, 88, 108, 77, 29, 161, 55, 146, 69, 86, 85, 65, 102, 181, 145, 117, 131, 75, 113, 126, 153, 73, 33, 139, 170, 115, 185, 50, 155, 6, 135, 166, 52, 163, 138, 156, 174, 47, 158, 26, 84, 94, 27, 188, 40, 83, 129, 193, 76, 109, 192, 23, 93, 49, 7, 152, 133, 14, 42, 118, 103, 96, 31, 11, 151, 87, 28, 179, 32, 130, 120, 24, 48, 127, 54, 182, 100, 72, 89, 82, 194, 38, 122, 119, 4, 92, 64, 41, 176, 128, 19, 25, 147, 110, 187, 124, 132, 78, 44, 71, 112, 172, 171, 20, 98, 105, 148, 39, 56, 106, 195, 137, 180, 143, 67, 99, 168, 121, 144 } } } } }, 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 { "34", "1 -0.11", "12 -0.15", "13 0.23", "14 0.57", "15 0.06", "16 0.06", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.42", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.11", "3 -0.57", "30 0.37", "37 0.27", "4 -0.73", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.03", "6 -0.57", "7 0.48", "9 0.01" } }, { 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 5 6 9 cation", "3 8 10 11 hydrophobe", "5 5 6 9 12 13 rings", "6 12 13 17 18 19 20 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 4 } } }