PC-Compounds ::= { { id { id cid 56500729 }, 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 }, element { s, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 24, 29, 12, 13, 16, 30, 9, 10, 11, 8, 15, 16, 23, 30, 54, 9, 14, 31, 32, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 42, 43, 44, 17, 45, 46, 18, 21, 22, 19, 20, 23, 47, 25, 48, 26, 49, 27, 50, 24, 25, 51, 28, 52, 28, 53, 55, 30, 56, 57 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 14, below 31, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -58339, 10, -4 }, { 59661, 10, -4 }, { 3754, 10, -4 }, { -49057, 10, -4 }, { 38552, 10, -4 }, { 8366, 10, -4 }, { -3437, 10, -3 }, { 22639, 10, -4 }, { 24496, 10, -4 }, { 40413, 10, -4 }, { 43547, 10, -4 }, { 55127, 10, -4 }, { 58191, 10, -4 }, { 29576, 10, -4 }, { 3392, 10, -4 }, { -26, 10, -4 }, { 3733, 10, -4 }, { -14081, 10, -4 }, { -17721, 10, -4 }, { -23907, 10, -4 }, { 15072, 10, -4 }, { -7292, 10, -4 }, { -31237, 10, -4 }, { -41129, 10, -4 }, { -37386, 10, -4 }, { 15387, 10, -4 }, { -6979, 10, -4 }, { 436, 10, -3 }, { -57811, 10, -4 }, { -46929, 10, -4 }, { 26885, 10, -4 }, { 20292, 10, -4 }, { 18595, 10, -4 }, { 37287, 10, -4 }, { 34346, 10, -4 }, { 37669, 10, -4 }, { 42902, 10, -4 }, { 61419, 10, -4 }, { 5643, 10, -3 }, { 61757, 10, -4 }, { 64582, 10, -4 }, { 27556, 10, -4 }, { 26537, 10, -4 }, { 40445, 10, -4 }, { 9106, 10, -4 }, { -6909, 10, -4 }, { -10028, 10, -4 }, { -21212, 10, -4 }, { 23726, 10, -4 }, { -16281, 10, -4 }, { -4488, 10, -3 }, { 24213, 10, -4 }, { -15582, 10, -4 }, { -26682, 10, -4 }, { 4599, 10, -4 }, { -56215, 10, -4 }, { -67477, 10, -4 } }, y { { -7112, 10, -4 }, { -32626, 10, -4 }, { 2631, 10, -4 }, { -36709, 10, -4 }, { -15875, 10, -4 }, { 6403, 10, -4 }, { -23209, 10, -4 }, { 3269, 10, -4 }, { -11932, 10, -4 }, { -29469, 10, -4 }, { -15092, 10, -4 }, { -33409, 10, -4 }, { -19363, 10, -4 }, { 10855, 10, -4 }, { 13074, 10, -4 }, { 3187, 10, -4 }, { 28022, 10, -4 }, { 453, 10, -4 }, { -999, 10, -3 }, { 8316, 10, -4 }, { 35128, 10, -4 }, { 34805, 10, -4 }, { -12719, 10, -4 }, { -4753, 10, -4 }, { 5786, 10, -4 }, { 49018, 10, -4 }, { 48692, 10, -4 }, { 55799, 10, -4 }, { -24751, 10, -4 }, { -28429, 10, -4 }, { 6913, 10, -4 }, { -15311, 10, -4 }, { -16983, 10, -4 }, { -29974, 10, -4 }, { -36614, 10, -4 }, { -21639, 10, -4 }, { -4899, 10, -4 }, { -27048, 10, -4 }, { -43749, 10, -4 }, { -19361, 10, -4 }, { -12518, 10, -4 }, { 654, 10, -3 }, { 21374, 10, -4 }, { 10622, 10, -4 }, { 9787, 10, -4 }, { 10092, 10, -4 }, { -16116, 10, -4 }, { 16533, 10, -4 }, { 29981, 10, -4 }, { 29494, 10, -4 }, { 12189, 10, -4 }, { 54551, 10, -4 }, { 53978, 10, -4 }, { -27133, 10, -4 }, { 66614, 10, -4 }, { -30315, 10, -4 }, { -27759, 10, -4 } }, z { { -1619, 10, -4 }, { 6703, 10, -4 }, { -24816, 10, -4 }, { 20431, 10, -4 }, { -2462, 10, -4 }, { -2213, 10, -4 }, { 9299, 10, -4 }, { -2233, 10, -4 }, { -3123, 10, -4 }, { -7727, 10, -4 }, { 11336, 10, -4 }, { -6817, 10, -4 }, { 11788, 10, -4 }, { -13521, 10, -4 }, { 9738, 10, -4 }, { -13039, 10, -4 }, { 8384, 10, -4 }, { -10485, 10, -4 }, { -1992, 10, -4 }, { -16446, 10, -4 }, { 12319, 10, -4 }, { 3189, 10, -4 }, { 441, 10, -4 }, { -5445, 10, -4 }, { -13875, 10, -4 }, { 11062, 10, -4 }, { 193, 10, -3 }, { 5867, 10, -4 }, { 1787, 10, -4 }, { 1154, 10, -3 }, { 7176, 10, -4 }, { -12691, 10, -4 }, { 465, 10, -3 }, { -1822, 10, -3 }, { -2011, 10, -4 }, { 17903, 10, -4 }, { 15261, 10, -4 }, { -13162, 10, -4 }, { -10167, 10, -4 }, { 22138, 10, -4 }, { 6077, 10, -4 }, { -23369, 10, -4 }, { -13752, 10, -4 }, { -12145, 10, -4 }, { 18511, 10, -4 }, { 11899, 10, -4 }, { 2674, 10, -4 }, { -23033, 10, -4 }, { 16405, 10, -4 }, { 266, 10, -4 }, { -18474, 10, -4 }, { 14132, 10, -4 }, { -207, 10, -3 }, { 1467, 10, -3 }, { 4897, 10, -4 }, { -7509, 10, -4 }, { 5944, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035E21F900000003" }, { 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 { 875388, 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 { 4569, 10, -2 } }, { 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 17983301421614678657", "11456790 92 18340500980818841953", "11763715 3 18194429765245724788", "12160290 23 17556877822898848660", "12342043 65 18041847341393809643", "12516196 113 18413102849280005182", "12633046 712 18336263531054898279", "12788726 201 17979058397605143963", "131258 43 18269293313442949854", "13583140 156 18267018552248705631", "13955234 65 17979925126569664433", "140371 6 18194685856627904726", "14068700 675 18261112929267356862", "14866123 147 17619347606585410839", "14955137 171 18412260636010162742", "15042514 8 18126566713046075680", "15463212 79 17258770426568465484", "15878777 1 13086794303482144460", "16992752 21 18339936918273932590", "21120745 212 18196673825570807028", "21796203 349 18196114306848095978", "23559900 14 17968653943211782631", "244849 19 18118096269218824597", "24941158 1 17903659692720556593", "2747138 104 18341044139452615250", "32027 91 18336824320888494379", "3418910 222 18409729527265262696", "42626532 9 18260556658151462489", "437815 12 18410569574748007103", "4409770 3 17977381638585123405", "4461854 278 16244084514235908299", "57816373 69 18341899627538565503", "59755656 520 17402328175534218188", "613672 6 18341036429179307518", "6371380 46 18262509305166686333", "6442390 28 17185600659133132941", "6679774 75 17758660528363611696", "6703917 75 17327195740952580557", "7226269 152 18123740955319838445", "77188 2 18412545414001288352", "79837 15 17550110255910304488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58868, 10, -2 }, { 1236, 10, -2 }, { 702, 10, -2 }, { 158, 10, -2 }, { 1, 10, -2 }, { 1005, 10, -2 }, { 26, 10, -2 }, { -2129, 10, -2 }, { -272, 10, -2 }, { -383, 10, -2 }, { -335, 10, -2 }, { 36, 10, -2 }, { -32, 10, -2 }, { 221, 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 { 1242408, 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 { 3313, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 117, 54, 6, 41, 55, 151, 42, 13, 157, 9, 120, 51, 176, 155, 88, 177, 154, 79, 169, 67, 82, 124, 171, 101, 10, 65, 168, 95, 145, 97, 90, 172, 144, 70, 99, 156, 43, 164, 53, 129, 135, 28, 12, 68, 20, 116, 30, 133, 104, 74, 71, 114, 132, 160, 11, 40, 23, 112, 136, 72, 46, 123, 26, 159, 48, 96, 138, 163, 122, 78, 57, 158, 128, 134, 105, 14, 131, 93, 64, 4, 16, 175, 56, 173, 111, 8, 34, 31, 106, 146, 141, 17, 24, 73, 118, 5, 86, 103, 137, 162, 37, 108, 52, 75, 83, 81, 147, 119, 150, 107, 84, 61, 102, 62, 161, 33, 59, 47, 152, 87, 60, 142, 113, 167, 121, 27, 29, 139, 149, 36, 143, 15, 166, 98, 69, 170, 109, 153, 127, 77, 94, 80, 148, 126, 38, 100, 39, 125, 18, 165, 25, 130, 2, 19, 22, 35, 49, 50, 91, 58, 85, 174, 110, 140, 1, 7, 115, 32, 76, 44, 63, 21, 66, 92, 89, 45 } } } } }, 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 { "38", "1 -0.33", "10 0.27", "11 0.27", "12 0.28", "13 0.28", "15 0.44", "16 0.54", "17 -0.14", "18 0.09", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.12", "24 0.1", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.29", "3 -0.57", "30 0.57", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "6 -0.66", "7 -0.55", "8 0.3", "9 0.27" } }, { 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 { 88, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "6 1 7 23 24 29 30 rings", "6 17 21 22 26 27 28 rings", "6 18 19 20 23 24 25 rings", "6 2 5 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 3 } } }