PC-Compounds ::= { { id { id cid 71178176 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16 }, aid2 { 14, 40, 3, 4, 6, 17, 7, 8, 9, 5, 18, 19, 10, 11, 20, 12, 13, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 14, 36, 15, 37, 16, 16, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 6, below 17, 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 }, conformers { { x { { 38639, 10, -4 }, { -9067, 10, -4 }, { -11894, 10, -4 }, { -19813, 10, -4 }, { -18697, 10, -4 }, { 5092, 10, -4 }, { -25805, 10, -4 }, { -1347, 10, -4 }, { -10606, 10, -4 }, { -2956, 10, -3 }, { -19915, 10, -4 }, { 15536, 10, -4 }, { 7567, 10, -4 }, { 28455, 10, -4 }, { 20485, 10, -4 }, { 3093, 10, -3 }, { -9869, 10, -4 }, { -20036, 10, -4 }, { -29701, 10, -4 }, { -9049, 10, -4 }, { -33821, 10, -4 }, { -26943, 10, -4 }, { -2742, 10, -3 }, { 8691, 10, -4 }, { -1003, 10, -4 }, { -3799, 10, -4 }, { -547, 10, -4 }, { -12681, 10, -4 }, { -17738, 10, -4 }, { -2862, 10, -3 }, { -28735, 10, -4 }, { -3958, 10, -3 }, { -11395, 10, -4 }, { -2014, 10, -3 }, { -2908, 10, -3 }, { 13707, 10, -4 }, { -196, 10, -4 }, { 22426, 10, -4 }, { 4095, 10, -3 }, { 46862, 10, -4 } }, y { { 221, 10, -4 }, { -451, 10, -3 }, { -19754, 10, -4 }, { 5238, 10, -4 }, { 19926, 10, -4 }, { 14, 10, -4 }, { -24558, 10, -4 }, { -28678, 10, -4 }, { -22387, 10, -4 }, { 28344, 10, -4 }, { 21274, 10, -4 }, { -1976, 10, -4 }, { 6138, 10, -4 }, { 2156, 10, -4 }, { 10273, 10, -4 }, { 828, 10, -3 }, { -3774, 10, -4 }, { 4962, 10, -4 }, { 1665, 10, -4 }, { 24149, 10, -4 }, { -19802, 10, -4 }, { -35379, 10, -4 }, { -22324, 10, -4 }, { -27391, 10, -4 }, { -26706, 10, -4 }, { -39298, 10, -4 }, { -2028, 10, -3 }, { -32912, 10, -4 }, { -16406, 10, -4 }, { 27856, 10, -4 }, { 38864, 10, -4 }, { 24848, 10, -4 }, { 16705, 10, -4 }, { 31821, 10, -4 }, { 16549, 10, -4 }, { -6601, 10, -4 }, { 7663, 10, -4 }, { 14992, 10, -4 }, { 11536, 10, -4 }, { 3678, 10, -4 } }, z { { 13939, 10, -4 }, { 2919, 10, -4 }, { -368, 10, -4 }, { -2739, 10, -4 }, { 2023, 10, -4 }, { -655, 10, -4 }, { 4176, 10, -4 }, { 6609, 10, -4 }, { -15553, 10, -4 }, { -4752, 10, -4 }, { 17211, 10, -4 }, { 8375, 10, -4 }, { -12942, 10, -4 }, { 512, 10, -3 }, { -16197, 10, -4 }, { -7167, 10, -4 }, { 13857, 10, -4 }, { -13687, 10, -4 }, { 392, 10, -4 }, { -974, 10, -4 }, { -1562, 10, -4 }, { 2844, 10, -4 }, { 14778, 10, -4 }, { 245, 10, -3 }, { 1738, 10, -3 }, { 5364, 10, -4 }, { -19309, 10, -4 }, { -17841, 10, -4 }, { -2131, 10, -3 }, { -15653, 10, -4 }, { -1816, 10, -4 }, { -204, 10, -3 }, { 2233, 10, -3 }, { 20167, 10, -4 }, { 20903, 10, -4 }, { 1804, 10, -3 }, { -20359, 10, -4 }, { -25785, 10, -4 }, { -9829, 10, -4 }, { 10062, 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 "043E17C000000001" }, { 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 { 478263, 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 { 25423, 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 { "1 1 17978229357427194797", "12138202 97 18131632274847121580", "12500047 106 18342736283045853468", "12788726 201 18264216987414038207", "13296909 8 18339908416227267392", "13538477 17 18188211008413209621", "13583140 156 17417226837405869386", "13681431 1 17262440012191745245", "13898156 1 18115035224187962580", "14181834 199 17547849660008313021", "14617773 55 18115305716964945780", "14817 1 14900375459971521971", "15076042 46 18335707199108301558", "15490181 8 18267028254263315727", "15852999 172 18200031724779514924", "15906896 17 18410571803645954527", "16752209 62 18409448124136951047", "16945 1 18339646740606634039", "19868273 325 17981054320584443639", "20361792 2 17767123481308501519", "20510252 161 18340210811556945760", "20511035 2 18267590095830740743", "20711985 344 18125465212710732999", "21524375 3 18268991986262258757", "21731228 192 18266743484862215761", "22112679 90 17906760307179405453", "228727 97 17682981124936103740", "23402539 116 18129364012629473709", "23419403 2 15335137849815865767", "23557571 272 18056489584600251924", "23559900 14 18130514020979000430", "23598291 2 17967256412187432686", "23598294 1 18265629834101699088", "2748010 2 18121519959264274687", "305870 269 18050569543022911265", "34934 24 17619079759713698709", "427121 178 17769692765521036033", "5706482 22 18339636737907318073", "68419 9 18042140893206081396", "6992083 37 18040428863528763444", "7364860 26 17551228463514531789", "81228 2 18197793278266929731", "84936 182 17623277282839926497" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3234, 10, -1 }, { 48, 10, -1 }, { 331, 10, -2 }, { 147, 10, -2 }, { 315, 10, -2 }, { 97, 10, -2 }, { 8, 10, -2 }, { -223, 10, -2 }, { -8, 10, -1 }, { -383, 10, -2 }, { -8, 10, -2 }, { 43, 10, -2 }, { -22, 10, -2 }, { -59, 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 { 647576, 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 { 1927, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 15, 4, 2, 16, 3, 7, 12, 5, 11, 10, 6, 14, 8, 9, 13 } } } } }, 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 { "13", "1 -0.53", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "2 0.14", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.45", "6 -0.14" } }, { 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 { 4, 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 { "5", "1 1 donor", "3 5 10 11 hydrophobe", "4 2 3 4 5 hydrophobe", "4 3 7 8 9 hydrophobe", "6 6 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 9 } } }