PC-Compounds ::= { { id { id cid 70561442 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 9, 30, 9, 4, 5, 6, 7, 5, 8, 18, 9, 19, 20, 21, 22, 23, 24, 25, 10, 11, 12, 26, 13, 27, 14, 28, 14, 29, 15, 16, 17, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 8, bottom 5, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 9, bottom 4, below 19, parity counterclockwise, 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 }, conformers { { x { { 44458, 10, -4 }, { 35791, 10, -4 }, { 22687, 10, -4 }, { 14288, 10, -4 }, { 23073, 10, -4 }, { 15601, 10, -4 }, { 34855, 10, -4 }, { -511, 10, -4 }, { 34925, 10, -4 }, { -8622, 10, -4 }, { -6255, 10, -4 }, { -22475, 10, -4 }, { -20108, 10, -4 }, { -28218, 10, -4 }, { -43028, 10, -4 }, { -4903, 10, -3 }, { -47432, 10, -4 }, { 17661, 10, -4 }, { 18861, 10, -4 }, { 8005, 10, -4 }, { 10761, 10, -4 }, { 22732, 10, -4 }, { 32504, 10, -4 }, { 3898, 10, -3 }, { 42716, 10, -4 }, { -4242, 10, -4 }, { -31, 10, -3 }, { -28645, 10, -4 }, { -24374, 10, -4 }, { 52316, 10, -4 }, { -47568, 10, -4 }, { -45679, 10, -4 }, { -5997, 10, -3 }, { -46169, 10, -4 }, { -44012, 10, -4 }, { -43422, 10, -4 }, { -58355, 10, -4 } }, y { { 11508, 10, -4 }, { 17529, 10, -4 }, { -11083, 10, -4 }, { -1804, 10, -4 }, { 3696, 10, -4 }, { -19953, 10, -4 }, { -17308, 10, -4 }, { -1306, 10, -4 }, { 11618, 10, -4 }, { -10243, 10, -4 }, { 8097, 10, -4 }, { -9773, 10, -4 }, { 8568, 10, -4 }, { -367, 10, -4 }, { 129, 10, -4 }, { 13538, 10, -4 }, { -2846, 10, -4 }, { -252, 10, -4 }, { 6726, 10, -4 }, { -14759, 10, -4 }, { -28289, 10, -4 }, { -24213, 10, -4 }, { -27265, 10, -4 }, { -11527, 10, -4 }, { -18452, 10, -4 }, { -17611, 10, -4 }, { 15401, 10, -4 }, { -1681, 10, -3 }, { 16011, 10, -4 }, { 1679, 10, -3 }, { -7648, 10, -4 }, { 21899, 10, -4 }, { 13211, 10, -4 }, { 1571, 10, -3 }, { 4861, 10, -4 }, { -12465, 10, -4 }, { -3336, 10, -4 } }, z { { 10367, 10, -4 }, { -9916, 10, -4 }, { 1915, 10, -4 }, { -6361, 10, -4 }, { 4491, 10, -4 }, { 11594, 10, -4 }, { -406, 10, -3 }, { -4696, 10, -4 }, { 74, 10, -3 }, { -11692, 10, -4 }, { 3856, 10, -4 }, { -10137, 10, -4 }, { 5412, 10, -4 }, { -1586, 10, -4 }, { 83, 10, -4 }, { -4552, 10, -4 }, { 14543, 10, -4 }, { -166, 10, -2 }, { 14025, 10, -4 }, { 17529, 10, -4 }, { 639, 10, -3 }, { 18746, 10, -4 }, { -7988, 10, -4 }, { -12399, 10, -4 }, { 3482, 10, -4 }, { -18375, 10, -4 }, { 9252, 10, -4 }, { -1566, 10, -3 }, { 12078, 10, -4 }, { 7803, 10, -4 }, { -621, 10, -3 }, { 168, 10, -3 }, { -4085, 10, -4 }, { -14903, 10, -4 }, { 21534, 10, -4 }, { 17928, 10, -4 }, { 15203, 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 "0434AEA200000001" }, { 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 { 454437, 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 { 305, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 17704350000309728665", "12236239 1 18343579646818382926", "12507560 40 18335422340024123469", "12596602 18 18271824414790048499", "12670546 56 18041554725171290469", "12892183 10 18187370900632013955", "13296908 3 18261110747091225951", "13538477 17 18131623508618514239", "13583140 156 18334857247277705881", "13675066 3 18260832583687261879", "13760787 19 18411980282404635639", "13760787 5 18059574664009021917", "14252887 29 17095244700469471267", "14289901 80 18186804694919348033", "14787075 74 18191311687465471947", "15238133 3 15697725804767225626", "15239154 128 18273214214002858641", "15342168 16 17896045506269225148", "15375358 24 17894349986361355099", "15536298 74 18343863303733548966", "15669948 3 17703779366728419631", "15775835 57 18201437003829660810", "16945 1 18057036029025639550", "17349148 13 12035445030298409225", "1813 80 17982458096934964262", "18186145 218 18187358805355541391", "19026448 4 17895195480928163149", "19050596 39 18342731940459552722", "19422 9 18272649056204203727", "20279233 1 17095240315387048299", "204376 136 18041279988681535250", "20559304 39 17988359274318802834", "20645477 70 18340200791694007215", "212847 35 17203610350500493771", "2255824 54 18334858286544097654", "22854114 111 18408038494295178030", "22854114 59 18040154019691251483", "23048698 100 18341332214812429427", "23557571 272 15430307010385833455", "23559900 14 18114744836995967610", "26918003 58 17967529064947902537", "296302 2 18410855473450913597", "312423 11 18198639756043918048", "3286 77 17459182993729777250", "34934 24 18201992261396701037", "3545911 37 18343302582678198244", "4340502 62 18113338635065793299", "449060 50 18333734649630969157", "474 4 18261674878319214516", "4990 188 13830134983542593997", "5104073 3 18341613702964426851", "59755656 215 18342459210605780836", "633830 44 18336262345554376751", "7364860 26 18130505250165431310", "8272917 22 18335421205999951863", "90127 26 18336552620977001477" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 947, 10, -2 }, { 171, 10, -2 }, { 116, 10, -2 }, { 493, 10, -2 }, { 15, 10, -2 }, { 12, 10, -2 }, { -266, 10, -2 }, { 138, 10, -2 }, { -159, 10, -2 }, { 2, 10, -2 }, { 29, 10, -2 }, { 19, 10, -2 }, { -4, 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 { 707847, 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 { 1943, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 5, 4, 2, 3 } } } } }, 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 { "22", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.14", "18 0.1", "19 0.1", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.5", "4 -0.07", "5 -0.1", "6 0.09", "7 0.09", "8 -0.03", "9 0.72" } }, { 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 { 36, 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 { "6", "1 1 acceptor", "1 2 acceptor", "3 1 2 9 anion", "3 15 16 17 hydrophobe", "3 3 6 7 hydrophobe", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }