PC-Compounds ::= { { id { id cid 56593036 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 18, 21, 10, 11, 12, 5, 6, 12, 13, 14, 8, 9, 27, 28, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 14, 15, 37, 16, 17, 19, 38, 20, 39, 19, 20, 40, 41, 22, 23, 24, 42, 25, 43, 26, 44, 26, 45, 46 }, order { double, single, single, single, single, single, single, single, single, double, double, single, single, 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, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 49984, 10, -4 }, { -41091, 10, -4 }, { 46997, 10, -4 }, { 291, 10, -2 }, { 19925, 10, -4 }, { 24246, 10, -4 }, { 65619, 10, -4 }, { 70186, 10, -4 }, { 53292, 10, -4 }, { 58738, 10, -4 }, { 42063, 10, -4 }, { 42892, 10, -4 }, { 8459, 10, -4 }, { 11075, 10, -4 }, { -4276, 10, -4 }, { -15241, 10, -4 }, { -5687, 10, -4 }, { -29022, 10, -4 }, { -27614, 10, -4 }, { -18059, 10, -4 }, { -52302, 10, -4 }, { -5208, 10, -3 }, { -63822, 10, -4 }, { -63374, 10, -4 }, { -75116, 10, -4 }, { -74892, 10, -4 }, { 73723, 10, -4 }, { 63285, 10, -4 }, { 73726, 10, -4 }, { 78609, 10, -4 }, { 49673, 10, -4 }, { 56133, 10, -4 }, { 61994, 10, -4 }, { 55654, 10, -4 }, { 38013, 10, -4 }, { 34122, 10, -4 }, { 4357, 10, -4 }, { -14407, 10, -4 }, { 2658, 10, -4 }, { -35919, 10, -4 }, { -19104, 10, -4 }, { -43318, 10, -4 }, { -6405, 10, -3 }, { -63219, 10, -4 }, { -84085, 10, -4 }, { -83691, 10, -4 } }, y { { 21398, 10, -4 }, { -14751, 10, -4 }, { -1734, 10, -4 }, { 13275, 10, -4 }, { 366, 10, -3 }, { 25786, 10, -4 }, { -23006, 10, -4 }, { -10201, 10, -4 }, { -20367, 10, -4 }, { -4024, 10, -4 }, { -13675, 10, -4 }, { 1141, 10, -3 }, { 10369, 10, -4 }, { 23769, 10, -4 }, { 3918, 10, -4 }, { 11141, 10, -4 }, { -9576, 10, -4 }, { -8623, 10, -4 }, { 4871, 10, -4 }, { -15846, 10, -4 }, { -8047, 10, -4 }, { -1821, 10, -4 }, { -7525, 10, -4 }, { 4927, 10, -4 }, { -776, 10, -4 }, { 545, 10, -3 }, { -26967, 10, -4 }, { -30643, 10, -4 }, { -3052, 10, -4 }, { -12368, 10, -4 }, { -29759, 10, -4 }, { -1385, 10, -3 }, { 5373, 10, -4 }, { -10736, 10, -4 }, { -2055, 10, -3 }, { -11015, 10, -4 }, { 32064, 10, -4 }, { 21633, 10, -4 }, { -15444, 10, -4 }, { 10678, 10, -4 }, { -26355, 10, -4 }, { -2259, 10, -4 }, { -12355, 10, -4 }, { 9733, 10, -4 }, { -369, 10, -4 }, { 10694, 10, -4 } }, z { { 87, 10, -4 }, { -6353, 10, -4 }, { -2398, 10, -4 }, { 1042, 10, -4 }, { -1673, 10, -4 }, { 3204, 10, -4 }, { 4047, 10, -4 }, { -2891, 10, -4 }, { 1265, 10, -3 }, { -10831, 10, -4 }, { 4682, 10, -4 }, { -197, 10, -4 }, { -444, 10, -4 }, { 2509, 10, -4 }, { -1979, 10, -4 }, { -669, 10, -3 }, { 1261, 10, -4 }, { -4916, 10, -4 }, { -8158, 10, -4 }, { -206, 10, -4 }, { -1756, 10, -4 }, { 10724, 10, -4 }, { -9604, 10, -4 }, { 15356, 10, -4 }, { -4974, 10, -4 }, { 7507, 10, -4 }, { 10266, 10, -4 }, { -3471, 10, -4 }, { 4639, 10, -4 }, { -9549, 10, -4 }, { 16979, 10, -4 }, { 21011, 10, -4 }, { -15426, 10, -4 }, { -18935, 10, -4 }, { -2825, 10, -4 }, { 11708, 10, -4 }, { 4169, 10, -4 }, { -9415, 10, -4 }, { 5029, 10, -4 }, { -12085, 10, -4 }, { 2352, 10, -4 }, { 17139, 10, -4 }, { -19334, 10, -4 }, { 25094, 10, -4 }, { -11084, 10, -4 }, { 11118, 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 "035F8A8C00000004" }, { 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 { 763729, 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 { 40658, 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 { "10 15 12967123926140058126", "10299344 5 18411140229392514670", "11089746 13 17917993906375966489", "11101153 10 9727638315062018611", "11719270 70 17346601871910395023", "12107183 9 18343867710364726523", "12236239 1 17988645229078258901", "12592606 108 18342455950235629247", "12821665 9 8430300339144648785", "13533116 47 18412542137278643952", "13673619 4 18186799154237820412", "13685833 64 18408321073600710194", "13914758 101 17775010063919282843", "14117953 113 18130510756213642454", "14251764 18 18202002140127345976", "14347424 109 18059852879206041904", "14617045 38 18187367627666980946", "15183329 4 18341896290158136415", "15301273 46 17385442116673222397", "15352257 5 17530688727393696235", "15361156 5 17968948607326463015", "1577012 14 18059860601551951969", "19489759 90 16343991321314688227", "20105231 36 16877950421128245843", "20567600 234 11600001063720596146", "20832881 197 18410292523070237768", "21130935 74 18272086149179499163", "21150785 3 13406799916956944430", "21267235 1 18410013200631816814", "21365058 113 17022911150467054325", "21591340 7 18131634474978055529", "21792934 111 18340756074967346416", "21859007 373 14836131996409276689", "221357 26 18333726910384705860", "22224240 67 9295283928828336444", "2303208 19 17458344160883662987", "23081809 10 18130504236336663909", "23522609 53 18195837191105110485", "23559900 14 18265608960523885937", "23569943 247 18261667065658256995", "2838139 119 17704356585418032769", "28498 318 18408882910867510255", "3004659 81 18259981570635993934", "3014965 18 18335134289215209751", "335352 9 18411982476863944271", "34797466 226 15647060373663118750", "350125 39 18335981982995372613", "4073 2 18119247509131759970", "437795 51 17530687588984743763", "439807 62 17967813808706208514", "46194498 28 16877943863108486156", "465052 167 18342739611825109662", "5104073 3 18200875196633212747", "5265222 85 14779561122738717801", "5381727 24 18131917058241217447", "54039377 194 18190178993617400618", "59755656 215 18113897143769952423", "59755656 520 18335700577186823807", "6299153 45 18272378525336653753", "9965369 4 18273498970729917177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50341, 10, -2 }, { 22, 10, 0 }, { 22, 10, -1 }, { 102, 10, -2 }, { 812, 10, -2 }, { 61, 10, -2 }, { -15, 10, -2 }, { -75, 10, -1 }, { -174, 10, -2 }, { -368, 10, -2 }, { -32, 10, -2 }, { 8, 10, -1 }, { -14, 10, -2 }, { -112, 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 { 1095818, 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 { 2726, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 65, 83, 31, 68, 44, 81, 27, 93, 61, 62, 56, 41, 1, 42, 14, 34, 77, 48, 57, 76, 63, 58, 78, 19, 10, 80, 60, 28, 64, 94, 29, 2, 72, 54, 3, 45, 20, 88, 86, 91, 11, 69, 87, 21, 23, 73, 82, 8, 33, 18, 75, 37, 67, 79, 90, 12, 6, 52, 96, 47, 7, 30, 24, 39, 71, 53, 70, 92, 55, 36, 25, 46, 13, 51, 84, 16, 9, 95, 35, 66, 17, 43, 5, 50, 74, 89, 22, 85, 40, 38, 59, 15, 26, 32, 49 } } } } }, 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 { "33", "1 -0.57", "10 0.3", "11 0.3", "12 0.64", "13 0.23", "14 0.14", "15 0.05", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.17", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.66", "37 0.15", "38 0.15", "39 0.15", "4 0.83", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.71", "6 -0.71" } }, { 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 { 62, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "5 4 5 6 13 14 rings", "6 15 16 17 18 19 20 rings", "6 21 22 23 24 25 26 rings", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }