PC-Compounds ::= { { id { id cid 70689920 }, 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, 65 }, element { o, o, o, o, o, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 11, 11, 11, 12, 12, 12, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 8, 15, 10, 22, 9, 43, 13, 19, 26, 8, 9, 13, 9, 10, 11, 14, 14, 18, 34, 35, 13, 15, 16, 36, 17, 20, 37, 19, 38, 21, 39, 20, 40, 23, 24, 25, 41, 42, 44, 45, 46, 47, 48, 49, 27, 50, 28, 51, 52, 29, 30, 31, 53, 54, 55, 56, 57, 58, 59, 32, 33, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -11181, 10, -4 }, { 34615, 10, -4 }, { 20018, 10, -4 }, { -5484, 10, -4 }, { -57509, 10, -4 }, { 4048, 10, -4 }, { 27338, 10, -4 }, { 1315, 10, -4 }, { 17045, 10, -4 }, { 24655, 10, -4 }, { 41297, 10, -4 }, { -20311, 10, -4 }, { -7006, 10, -4 }, { 11661, 10, -4 }, { -21627, 10, -4 }, { -31428, 10, -4 }, { -34164, 10, -4 }, { 50258, 10, -4 }, { -45294, 10, -4 }, { -43926, 10, -4 }, { 6173, 10, -3 }, { 33222, 10, -4 }, { 70204, 10, -4 }, { 67012, 10, -4 }, { 46768, 10, -4 }, { -6002, 10, -3 }, { 51862, 10, -4 }, { -74579, 10, -4 }, { 44694, 10, -4 }, { 65859, 10, -4 }, { -83309, 10, -4 }, { -80074, 10, -4 }, { -97688, 10, -4 }, { 45098, 10, -4 }, { 41448, 10, -4 }, { 9133, 10, -4 }, { -30567, 10, -4 }, { -34842, 10, -4 }, { 46952, 10, -4 }, { -5258, 10, -3 }, { 27086, 10, -4 }, { 28341, 10, -4 }, { 12078, 10, -4 }, { 70835, 10, -4 }, { 80322, 10, -4 }, { 66059, 10, -4 }, { 74977, 10, -4 }, { 71316, 10, -4 }, { 59539, 10, -4 }, { 53073, 10, -4 }, { -54688, 10, -4 }, { -56541, 10, -4 }, { -7827, 10, -3 }, { 3484, 10, -3 }, { 50593, 10, -4 }, { 43383, 10, -4 }, { 70824, 10, -4 }, { 65683, 10, -4 }, { 7198, 10, -3 }, { -69636, 10, -4 }, { -82259, 10, -4 }, { -86198, 10, -4 }, { -99729, 10, -4 }, { -104313, 10, -4 }, { -100284, 10, -4 } }, y { { -272, 10, -3 }, { -9542, 10, -4 }, { 34428, 10, -4 }, { 3722, 10, -3 }, { 1125, 10, -4 }, { 16347, 10, -4 }, { 12584, 10, -4 }, { 2844, 10, -4 }, { 21276, 10, -4 }, { -932, 10, -4 }, { 17721, 10, -4 }, { 19122, 10, -4 }, { 25272, 10, -4 }, { -5808, 10, -4 }, { 5456, 10, -4 }, { 268, 10, -2 }, { -589, 10, -4 }, { 13919, 10, -4 }, { 7035, 10, -4 }, { 20703, 10, -4 }, { 6874, 10, -4 }, { -23108, 10, -4 }, { 3427, 10, -4 }, { 1638, 10, -4 }, { -29016, 10, -4 }, { -10173, 10, -4 }, { -33815, 10, -4 }, { -10707, 10, -4 }, { -3426, 10, -3 }, { -39364, 10, -4 }, { -2069, 10, -3 }, { -33707, 10, -4 }, { -19361, 10, -4 }, { 14555, 10, -4 }, { 28669, 10, -4 }, { -16191, 10, -4 }, { 37453, 10, -4 }, { -11301, 10, -4 }, { 17522, 10, -4 }, { 26662, 10, -4 }, { -24029, 10, -4 }, { -28736, 10, -4 }, { 39405, 10, -4 }, { -7425, 10, -4 }, { 7417, 10, -4 }, { 762, 10, -3 }, { 8189, 10, -4 }, { -8341, 10, -4 }, { 52, 10, -3 }, { -29306, 10, -4 }, { -9355, 10, -4 }, { -19137, 10, -4 }, { -1791, 10, -4 }, { -2958, 10, -3 }, { -2905, 10, -3 }, { -44651, 10, -4 }, { -38855, 10, -4 }, { -49866, 10, -4 }, { -33741, 10, -4 }, { -34646, 10, -4 }, { -4207, 10, -3 }, { -34864, 10, -4 }, { -9776, 10, -4 }, { -2013, 10, -3 }, { -27307, 10, -4 } }, z { { -257, 10, -3 }, { -12366, 10, -4 }, { -1005, 10, -4 }, { 4251, 10, -4 }, { 6759, 10, -4 }, { -1622, 10, -4 }, { -6666, 10, -4 }, { -3782, 10, -4 }, { -3049, 10, -4 }, { -884, 10, -3 }, { -8248, 10, -4 }, { 3426, 10, -4 }, { 2183, 10, -4 }, { -7402, 10, -4 }, { 974, 10, -4 }, { 6995, 10, -4 }, { 2103, 10, -4 }, { 3264, 10, -4 }, { 5666, 10, -4 }, { 8107, 10, -4 }, { 2875, 10, -4 }, { -8194, 10, -4 }, { 14792, 10, -4 }, { -10217, 10, -4 }, { -5836, 10, -4 }, { -1585, 10, -4 }, { 5665, 10, -4 }, { -5009, 10, -4 }, { 18863, 10, -4 }, { 6048, 10, -4 }, { -269, 10, -3 }, { 4082, 10, -4 }, { -6972, 10, -4 }, { -18001, 10, -4 }, { -8927, 10, -4 }, { -9374, 10, -4 }, { 8936, 10, -4 }, { 409, 10, -4 }, { 13005, 10, -4 }, { 10881, 10, -4 }, { 8, 10, -2 }, { -1624, 10, -3 }, { 1465, 10, -4 }, { 16049, 10, -4 }, { 13554, 10, -4 }, { 24019, 10, -4 }, { -13898, 10, -4 }, { -8789, 10, -4 }, { -18078, 10, -4 }, { -14717, 10, -4 }, { -11151, 10, -4 }, { 3594, 10, -4 }, { -10071, 10, -4 }, { 18754, 10, -4 }, { 26484, 10, -4 }, { 22063, 10, -4 }, { -37, 10, -2 }, { 9142, 10, -4 }, { 13174, 10, -4 }, { 7119, 10, -4 }, { -2645, 10, -4 }, { 13088, 10, -4 }, { -11859, 10, -4 }, { 1712, 10, -4 }, { -14044, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436A48000000003" }, { 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 { 936461, 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 { 55879, 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 { "10939801 23 18201435934557391038", "11963148 33 18409727400138443926", "1200032 147 10592036964464602559", "13140716 1 17981328889876747636", "13533116 47 18334861568030630026", "13692114 37 18340764957487501162", "13782708 43 17822297851300946967", "13947934 56 18337387146530008905", "15064981 113 14490463171931478203", "15510800 12 18114757022356406491", "17492 89 18198067979953965038", "1813 80 17313678032089822300", "19301679 30 18340764853779830496", "19841028 212 18335135371779635859", "20771845 171 17967822669745609934", "208703 8 18338230475711198263", "21130935 74 18271810060460575242", "21197605 99 18342176661850881318", "21267235 1 18272660086128684285", "21792934 111 18195248810840175393", "21792938 703 18186809092571020067", "23569914 152 11819823022596632570", "3711267 37 10809613789216515247", "4112364 45 10159701313453785131", "439807 62 18411984689737186191", "4461854 278 17560809882749093719", "45266715 3 17894909646096145291", "474113 269 17241028943370965744", "50009960 94 18188761748065538714", "5104073 3 18199761249209203696", "5718773 13 18410856534572112543", "6004065 56 18411138073271232089" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64978, 10, -2 }, { 2414, 10, -2 }, { 473, 10, -2 }, { 11, 10, -1 }, { 4074, 10, -2 }, { 23, 10, -1 }, { 17, 10, -2 }, { 2515, 10, -2 }, { 77, 10, -2 }, { -281, 10, -2 }, { 116, 10, -2 }, { -125, 10, -2 }, { 4, 10, -1 }, { -214, 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 { 1378823, 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 { 3646, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 24, 22, 17, 31, 42, 96, 105, 26, 18, 98, 27, 97, 74, 56, 88, 21, 16, 23, 87, 25, 57, 99, 63, 46, 106, 69, 101, 39, 34, 104, 72, 85, 62, 73, 48, 40, 9, 58, 92, 86, 102, 83, 33, 11, 70, 78, 61, 55, 50, 51, 94, 90, 93, 64, 6, 79, 65, 82, 32, 44, 4, 41, 52, 37, 75, 45, 103, 47, 8, 60, 89, 76, 36, 49, 1, 80, 12, 59, 30, 95, 53, 7, 54, 71, 13, 20, 38, 81, 77, 14, 66, 91, 15, 43, 10, 84, 2, 5, 29, 107, 68, 67, 35, 19, 100, 28 } } } } }, 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 { "41", "1 -0.17", "10 0.08", "11 0.28", "12 0.09", "13 0.4", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.29", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.28", "22 0.42", "23 0.14", "24 0.14", "25 -0.29", "26 0.42", "27 -0.28", "28 -0.29", "29 0.14", "3 -0.53", "30 0.14", "31 -0.28", "32 0.14", "33 0.14", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.45", "5 -0.36", "50 0.15", "53 0.15", "6 0.09", "7 -0.14", "8 0.08", "9 0.08" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 21 23 24 hydrophobe", "3 27 29 30 hydrophobe", "3 31 32 33 hydrophobe", "6 1 6 8 12 13 15 rings", "6 12 15 16 17 19 20 rings", "6 6 7 8 9 10 14 rings" } } }, count { heavy-atom 33, 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 5 } } }