PC-Compounds ::= { { id { id cid 57187785 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 16, 12, 9, 10, 28, 12, 13, 29, 6, 7, 8, 18, 11, 12, 19, 9, 20, 21, 10, 22, 23, 24, 25, 26, 27, 13, 14, 15, 16, 30, 17, 31, 17, 32 }, order { 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, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 11, bottom 12, below 19, 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 }, conformers { { x { { -40592, 10, -4 }, { 15637, 10, -4 }, { 39082, 10, -4 }, { -6071, 10, -4 }, { 14073, 10, -4 }, { 3289, 10, -4 }, { 1472, 10, -3 }, { 27799, 10, -4 }, { 26232, 10, -4 }, { 38798, 10, -4 }, { -10459, 10, -4 }, { 5534, 10, -4 }, { -15475, 10, -4 }, { -18062, 10, -4 }, { -27999, 10, -4 }, { -30792, 10, -4 }, { -35713, 10, -4 }, { 11612, 10, -4 }, { 3076, 10, -4 }, { 16169, 10, -4 }, { 5401, 10, -4 }, { 27643, 10, -4 }, { 30639, 10, -4 }, { 24314, 10, -4 }, { 26794, 10, -4 }, { 48503, 10, -4 }, { 37449, 10, -4 }, { 46437, 10, -4 }, { -7521, 10, -4 }, { -14209, 10, -4 }, { -31763, 10, -4 }, { -45627, 10, -4 } }, y { { -24526, 10, -4 }, { 25556, 10, -4 }, { -1107, 10, -3 }, { 21569, 10, -4 }, { -4857, 10, -4 }, { 5209, 10, -4 }, { -6617, 10, -4 }, { -591, 10, -4 }, { -15839, 10, -4 }, { -10044, 10, -4 }, { 14, 10, -2 }, { 18729, 10, -4 }, { 11419, 10, -4 }, { -9793, 10, -4 }, { 10741, 10, -4 }, { -10732, 10, -4 }, { -553, 10, -4 }, { -14604, 10, -4 }, { 6997, 10, -4 }, { 2989, 10, -4 }, { -10905, 10, -4 }, { -493, 10, -4 }, { 945, 10, -3 }, { -26044, 10, -4 }, { -16316, 10, -4 }, { -6318, 10, -4 }, { -19987, 10, -4 }, { -17565, 10, -4 }, { 29861, 10, -4 }, { -17577, 10, -4 }, { 18601, 10, -4 }, { -1373, 10, -4 } }, z { { 509, 10, -3 }, { 3106, 10, -4 }, { -8574, 10, -4 }, { -4923, 10, -4 }, { 5501, 10, -4 }, { 9407, 10, -4 }, { -9724, 10, -4 }, { 1086, 10, -3 }, { -13733, 10, -4 }, { 6033, 10, -4 }, { 4701, 10, -4 }, { 2357, 10, -4 }, { -3579, 10, -4 }, { 7545, 10, -4 }, { -9346, 10, -4 }, { 1826, 10, -4 }, { -6548, 10, -4 }, { 9945, 10, -4 }, { 20222, 10, -4 }, { -14813, 10, -4 }, { -1358, 10, -3 }, { 21825, 10, -4 }, { 7655, 10, -4 }, { -10196, 10, -4 }, { -24665, 10, -4 }, { 9492, 10, -4 }, { 10469, 10, -4 }, { -11345, 10, -4 }, { -10559, 10, -4 }, { 14052, 10, -4 }, { -1579, 10, -3 }, { -10947, 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 "03689DC900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 358263, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35611, 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 { "10465860 71 18261399914227763364", "11127187 94 18260828164134330855", "11543360 7 15140682505293576779", "11578080 2 16735197536601964332", "12251169 10 12247667275512427747", "12363563 72 18409452500582193963", "13296908 3 18411697686051044530", "14115302 16 17749389230667264991", "14386348 63 18343863290432182023", "14790565 3 17832424194395416101", "15219456 202 18337663239105576329", "15375358 24 18200298931885320069", "16945 1 18262232197259235481", "17834072 14 18412256229505066172", "19141452 34 18272936059632233063", "200 152 16844995823917620767", "20201158 50 18342170029656121407", "20645476 183 16732984185298452915", "20645477 70 18267856375840775863", "20671657 53 18408040718961630504", "20871998 22 18411703226780292035", "20871999 31 18261398831843426055", "21501502 16 18335987557646839745", "22182313 1 18116699893720025005", "22213442 358 18412263938923818284", "22721475 48 18341895181866592089", "231179 274 11386363755394219670", "23382010 3 16805613606654627098", "23402539 116 18264478495546556862", "23557571 272 18198901410221324136", "23559900 14 18264759966502905810", "2748010 2 18261943167719848721", "3082319 5 16588028995707891934", "474 4 14546440477090409530", "5493415 88 18410006654357852824", "5895379 119 13915646206359146503", "5902787 121 18335696152425808834", "7097593 13 13470414301370953550", "7364860 26 18197779010169801280", "77492 1 14261337068556784770", "81228 2 18053388703848239536", "84936 182 8357446689729284183", "84936 31 17774427417093328984", "8809292 202 18261108578148682875", "9709674 26 18118117202900006699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33589, 10, -2 }, { 688, 10, -2 }, { 233, 10, -2 }, { 115, 10, -2 }, { 18, 10, -2 }, { 6, 10, -1 }, { 15, 10, -2 }, { -463, 10, -2 }, { 44, 10, -2 }, { 67, 10, -2 }, { 6, 10, -2 }, { -5, 10, -1 }, { -24, 10, -2 }, { 117, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 718244, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1878, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 11, 4, 8, 2, 3, 6, 9, 5, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 0.27", "11 -0.14", "12 0.57", "13 0.12", "14 -0.15", "15 -0.15", "16 0.18", "17 -0.15", "2 -0.57", "28 0.36", "29 0.37", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "4 -0.55", "6 0.2", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 26, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 4 6 11 12 13 rings", "6 11 13 14 15 16 17 rings", "6 3 5 7 8 9 10 rings" } } }, count { heavy-atom 17, 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 } } }