PC-Compounds ::= { { id { id cid 68051178 }, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, n, n, n, n, n, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 14, 20, 29, 8, 13, 21, 11, 20, 39, 15, 23, 43, 13, 22, 29, 30, 31, 9, 16, 12, 17, 11, 12, 14, 32, 33, 34, 15, 18, 19, 19, 35, 18, 36, 37, 38, 40, 41, 22, 42, 44, 24, 25, 27, 45, 28, 46, 27, 28, 29, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 72415, 10, -4 }, { -7419, 10, -3 }, { 16525, 10, -4 }, { 69485, 10, -4 }, { -20209, 10, -4 }, { 3442, 10, -4 }, { -70758, 10, -4 }, { 19627, 10, -4 }, { 3339, 10, -3 }, { 51888, 10, -4 }, { 57892, 10, -4 }, { 38822, 10, -4 }, { 3524, 10, -4 }, { 59525, 10, -4 }, { -7309, 10, -4 }, { 9452, 10, -4 }, { 40985, 10, -4 }, { 54055, 10, -4 }, { -4182, 10, -4 }, { 78285, 10, -4 }, { 2482, 10, -3 }, { 16559, 10, -4 }, { -31898, 10, -4 }, { -31553, 10, -4 }, { -4392, 10, -3 }, { -55255, 10, -4 }, { -43231, 10, -4 }, { -55599, 10, -4 }, { -67425, 10, -4 }, { -82693, 10, -4 }, { -62468, 10, -4 }, { 50483, 10, -4 }, { 60845, 10, -4 }, { 32922, 10, -4 }, { 10966, 10, -4 }, { 36862, 10, -4 }, { 59919, 10, -4 }, { -11717, 10, -4 }, { 66367, 10, -4 }, { 82003, 10, -4 }, { 87079, 10, -4 }, { 35564, 10, -4 }, { -2139, 10, -3 }, { 19425, 10, -4 }, { -2246, 10, -3 }, { -44314, 10, -4 }, { -42866, 10, -4 }, { -64912, 10, -4 }, { -79696, 10, -4 }, { -88313, 10, -4 }, { -89042, 10, -4 }, { -68571, 10, -4 }, { -53615, 10, -4 }, { -59243, 10, -4 } }, y { { 14418, 10, -4 }, { 8162, 10, -4 }, { -17751, 10, -4 }, { 27083, 10, -4 }, { -18881, 10, -4 }, { -35089, 10, -4 }, { 2101, 10, -3 }, { -4898, 10, -4 }, { 256, 10, -4 }, { 11957, 10, -4 }, { 19103, 10, -4 }, { 6978, 10, -4 }, { -22778, 10, -4 }, { 9876, 10, -4 }, { -1433, 10, -3 }, { 299, 10, -3 }, { -1577, 10, -4 }, { 324, 10, -3 }, { -1967, 10, -4 }, { 18881, 10, -4 }, { -27756, 10, -4 }, { -3821, 10, -3 }, { -11496, 10, -4 }, { 227, 10, -4 }, { -15853, 10, -4 }, { 3235, 10, -4 }, { 7591, 10, -4 }, { -8489, 10, -4 }, { 10921, 10, -4 }, { 29224, 10, -4 }, { 23924, 10, -4 }, { 25769, 10, -4 }, { 11753, 10, -4 }, { 8411, 10, -4 }, { 13063, 10, -4 }, { -6779, 10, -4 }, { 1744, 10, -4 }, { 4907, 10, -4 }, { 35107, 10, -4 }, { 1016, 10, -3 }, { 24836, 10, -4 }, { -26635, 10, -4 }, { -28942, 10, -4 }, { -47848, 10, -4 }, { 3745, 10, -4 }, { -24967, 10, -4 }, { 16673, 10, -4 }, { -11972, 10, -4 }, { 39712, 10, -4 }, { 26419, 10, -4 }, { 27847, 10, -4 }, { 22564, 10, -4 }, { 17632, 10, -4 }, { 34366, 10, -4 } }, z { { -7307, 10, -4 }, { 15561, 10, -4 }, { 439, 10, -4 }, { 13336, 10, -4 }, { -2449, 10, -4 }, { 5953, 10, -4 }, { -3663, 10, -4 }, { -4243, 10, -4 }, { -487, 10, -3 }, { 5528, 10, -4 }, { 17305, 10, -4 }, { 6088, 10, -4 }, { 1209, 10, -4 }, { -6039, 10, -4 }, { -3041, 10, -4 }, { -8219, 10, -4 }, { -16422, 10, -4 }, { -1703, 10, -3 }, { -7552, 10, -4 }, { 504, 10, -3 }, { 4949, 10, -4 }, { 8272, 10, -4 }, { -462, 10, -4 }, { 7092, 10, -4 }, { -6032, 10, -4 }, { 3503, 10, -4 }, { 9074, 10, -4 }, { -4048, 10, -4 }, { 5563, 10, -4 }, { -2195, 10, -4 }, { -15339, 10, -4 }, { 21861, 10, -4 }, { 24887, 10, -4 }, { 15119, 10, -4 }, { -11959, 10, -4 }, { -25036, 10, -4 }, { -26054, 10, -4 }, { -11283, 10, -4 }, { 7862, 10, -4 }, { 10575, 10, -4 }, { 2368, 10, -4 }, { 5423, 10, -4 }, { -3057, 10, -4 }, { 12219, 10, -4 }, { 11885, 10, -4 }, { -11944, 10, -4 }, { 15037, 10, -4 }, { -844, 10, -3 }, { -1401, 10, -4 }, { 6748, 10, -4 }, { -10993, 10, -4 }, { -24321, 10, -4 }, { -1621, 10, -3 }, { -14752, 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 "040E60EA00000001" }, { 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 { 1098781, 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 { 61044, 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 18186522094830166745", "10006869 2 18269548360625959788", "10740516 88 11531031925105824624", "10883706 89 16589411008862147752", "10906281 52 17604162487717313663", "11297750 10 17172356595179937062", "12013929 29 17840028434557369721", "12166972 35 12679464196702660050", "12838862 33 18410000040536049949", "13540713 4 17460302257606355303", "13540713 5 18339341025104712375", "13668630 136 10087639282545893053", "13673619 4 11527943452951094499", "13782708 43 11959720569709202381", "14118638 360 18410567397759043407", "14294032 229 18187357766226547030", "14394314 77 18413111645921894241", "14556957 393 13901085447229539466", "14739800 52 18272642442191789346", "14790565 3 18115600390207508564", "14931854 50 17775289352241084752", "15289351 153 18272368629927111048", "1577012 14 18413103961834640967", "16994733 274 17774994739370429968", "20105231 36 15213016047581728024", "20505436 4 18273214192929488463", "20511986 3 18411974742160606839", "20554085 129 18272080617968283386", "21033648 144 18408318870546667191", "21033648 29 18333169479121479286", "21298829 104 18408887313525870037", "21424621 283 18412263973658375866", "21781055 127 18259993674249616204", "22224240 67 18334857250839527938", "23559900 14 17132113550664294195", "23569943 247 9005690188339895636", "23576562 1 14045444692205256289", "24771293 8 18337951315695253052", "3411729 13 18260548887864903810", "3504750 166 11674878905954005979", "3918712 181 18342733035814149944", "406291 66 8718822081540952017", "4093350 32 18260546684989715194", "4516262 110 18410851049814148631", "5104073 3 18186520991008326163", "5385378 56 18260829280889690002", "54039377 194 8790880796375245393", "57527293 21 15719685362750947070", "5758199 1 18410294735020807235", "5937810 71 17632304424577369545", "59682541 52 16415485935028332550", "6695519 79 18119560724450448627", "6697151 62 17249463112659243943", "9896288 288 17970070156585274002", "9962374 69 7925330902157376633", "999808 66 8214141872194162445" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60132, 10, -2 }, { 2363, 10, -2 }, { 354, 10, -2 }, { 132, 10, -2 }, { 1241, 10, -2 }, { 199, 10, -2 }, { -7, 10, -2 }, { -2698, 10, -2 }, { 198, 10, -2 }, { -5, 10, -2 }, { 85, 10, -2 }, { -94, 10, -2 }, { -52, 10, -2 }, { 133, 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 { 1332964, 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 { 3204, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 51, 37, 43, 3, 33, 35, 22, 41, 61, 50, 12, 25, 49, 60, 7, 32, 42, 38, 59, 52, 15, 67, 31, 8, 28, 62, 64, 27, 5, 9, 11, 55, 39, 30, 26, 65, 20, 58, 48, 21, 47, 34, 63, 19, 10, 18, 53, 29, 36, 23, 40, 2, 45, 66, 56, 46, 54, 57, 44, 4, 24, 6, 16, 14, 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 { "44", "1 -0.36", "10 -0.14", "11 0.41", "12 -0.15", "13 0.14", "14 0.08", "15 0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.55", "21 -0.3", "22 0.08", "23 0.1", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "29 0.54", "3 0.33", "30 0.3", "31 0.3", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.36", "4 -0.9", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.6", "6 -0.57", "7 -0.66", "8 -0.06", "9 0.03" } }, { 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 { 58, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "3 3 6 13 cation", "5 3 6 13 21 22 rings", "6 1 4 10 11 14 20 rings", "6 23 24 25 26 27 28 rings", "6 3 8 13 15 16 19 rings", "6 9 10 12 14 17 18 rings" } } }, count { heavy-atom 31, 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 3 } } }