PC-Compounds ::= { { id { id cid 72191951 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18 }, aid2 { 17, 10, 6, 10, 13, 7, 11, 24, 6, 7, 8, 19, 9, 20, 12, 21, 10, 22, 23, 11, 14, 15, 25, 26, 27, 16, 28, 29, 17, 30, 18, 31, 32, 33, 34, 18, 35 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 5, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 5, bottom 12, below 21, 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 }, conformers { { x { { -44558, 10, -4 }, { 36037, 10, -4 }, { 13237, 10, -4 }, { -948, 10, -4 }, { 15105, 10, -4 }, { 5741, 10, -4 }, { 13094, 10, -4 }, { 28966, 10, -4 }, { -8228, 10, -4 }, { 26978, 10, -4 }, { -10906, 10, -4 }, { 21077, 10, -4 }, { 7481, 10, -4 }, { -18765, 10, -4 }, { -24147, 10, -4 }, { 6155, 10, -4 }, { -31812, 10, -4 }, { -34507, 10, -4 }, { 13451, 10, -4 }, { 5263, 10, -4 }, { 16353, 10, -4 }, { 31788, 10, -4 }, { 36866, 10, -4 }, { -3336, 10, -4 }, { 31835, 10, -4 }, { 19318, 10, -4 }, { 18116, 10, -4 }, { -2087, 10, -4 }, { 14192, 10, -4 }, { -1679, 10, -3 }, { -26484, 10, -4 }, { 15979, 10, -4 }, { 22, 10, -4 }, { 1622, 10, -4 }, { -44627, 10, -4 } }, y { { -16238, 10, -4 }, { -15069, 10, -4 }, { -11508, 10, -4 }, { 23105, 10, -4 }, { 9209, 10, -4 }, { -2906, 10, -4 }, { 19509, 10, -4 }, { 2629, 10, -4 }, { 852, 10, -4 }, { -9001, 10, -4 }, { 13549, 10, -4 }, { 32328, 10, -4 }, { -22869, 10, -4 }, { -8267, 10, -4 }, { 16819, 10, -4 }, { -34871, 10, -4 }, { -4914, 10, -4 }, { 7642, 10, -4 }, { 14136, 10, -4 }, { -8157, 10, -4 }, { 15258, 10, -4 }, { -1386, 10, -4 }, { 9214, 10, -4 }, { 31734, 10, -4 }, { 30412, 10, -4 }, { 39601, 10, -4 }, { 37067, 10, -4 }, { -20092, 10, -4 }, { -25542, 10, -4 }, { -17983, 10, -4 }, { 26646, 10, -4 }, { -38096, 10, -4 }, { -32725, 10, -4 }, { -43259, 10, -4 }, { 10483, 10, -4 } }, z { { 3589, 10, -4 }, { -6759, 10, -4 }, { -185, 10, -3 }, { -3832, 10, -4 }, { 8769, 10, -4 }, { 7242, 10, -4 }, { -26, 10, -2 }, { 8213, 10, -4 }, { 3016, 10, -4 }, { -1239, 10, -4 }, { -2389, 10, -4 }, { -108, 10, -4 }, { -8798, 10, -4 }, { 4858, 10, -4 }, { -575, 10, -3 }, { 346, 10, -4 }, { 13, 10, -2 }, { -4007, 10, -4 }, { 18438, 10, -4 }, { 16887, 10, -4 }, { -1218, 10, -3 }, { 18005, 10, -4 }, { 4563, 10, -4 }, { -8597, 10, -4 }, { 274, 10, -4 }, { -8116, 10, -4 }, { 9318, 10, -4 }, { -13282, 10, -4 }, { -17044, 10, -4 }, { 9294, 10, -4 }, { -9797, 10, -4 }, { 3964, 10, -4 }, { 9134, 10, -4 }, { -5027, 10, -4 }, { -6772, 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 "044D8FCF00000001" }, { 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 { 486812, 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 { 30624, 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 { "10967382 1 18193838377796741585", "12423570 1 18195514012279974056", "12553582 1 18194118504137767201", "13140716 1 18409724058590331169", "14178342 30 18269550555206588001", "14251717 144 18340483490931432847", "15219456 202 18411976962273505425", "15536298 74 18338516447201760409", "16945 1 18265610987774881977", "17990270 104 18408600370422593761", "193761 8 17978790443570680722", "19591789 44 18266182927337174078", "20201158 50 18339357440431599031", "20588541 1 18194117408847370520", "20645477 70 18263635320726338087", "20739085 24 18117302409075947929", "20905425 154 17835798604101812814", "21501502 16 18335988635757503513", "21524375 3 17974004243474697896", "221490 88 18336270127718586355", "22182313 1 18337659884625393796", "22721475 48 18340207362798498609", "22802520 49 17980475663856402033", "23184049 29 17544189385530967050", "2334 1 18264766739065009617", "23402539 116 18261950726741093822", "23419403 2 15539442477548956696", "23559900 14 18337099073391229314", "2748010 2 18335412512833384797", "2871803 45 18411129239135966623", "3060560 45 18342166748332944446", "7364860 26 18339644545968464664", "7832392 63 18196371420896631257", "81228 2 17834116342679157168", "8809292 202 18261959552803798867", "9709674 26 18335137656865137323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35647, 10, -2 }, { 585, 10, -2 }, { 343, 10, -2 }, { 85, 10, -2 }, { 437, 10, -2 }, { 6, 10, -1 }, { 3, 10, -2 }, { 94, 10, -2 }, { 22, 10, -2 }, { -17, 10, -1 }, { -64, 10, -2 }, { -15, 10, -2 }, { 8, 10, -2 }, { 72, 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 { 756939, 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 { 201, 10, 0 } } } } }, 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, 3, 8, 4, 5, 2, 9, 7, 6 } } } } }, 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 { "19", "1 -0.18", "10 0.57", "11 0.1", "13 0.3", "14 -0.15", "15 -0.15", "17 0.18", "18 -0.15", "2 -0.57", "24 0.4", "3 -0.66", "30 0.15", "31 0.15", "35 0.15", "4 -0.87", "6 0.44", "7 0.37", "8 0.06", "9 -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 { 18, 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 2 acceptor", "1 4 cation", "1 4 donor", "5 3 5 6 8 10 rings", "6 4 5 6 7 9 11 rings", "6 9 11 14 15 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }