PC-Compounds ::= { { id { id cid 53383323 }, 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, o, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31 }, aid2 { 11, 13, 20, 31, 10, 12, 13, 11, 17, 38, 14, 15, 8, 9, 10, 32, 9, 33, 34, 35, 36, 11, 37, 14, 16, 15, 18, 20, 19, 39, 21, 22, 23, 40, 23, 41, 26, 24, 27, 25, 28, 42, 29, 43, 29, 44, 30, 45, 46, 47, 48, 49, 50, 51, 52, 31, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 4, top 7, bottom 11, below 37, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -18002, 10, -4 }, { 12385, 10, -4 }, { 27482, 10, -4 }, { 7055, 10, -4 }, { -19644, 10, -4 }, { 2668, 10, -3 }, { 2897, 10, -4 }, { -406, 10, -4 }, { 13333, 10, -4 }, { -3056, 10, -4 }, { -14293, 10, -4 }, { 10263, 10, -4 }, { 13745, 10, -4 }, { 20166, 10, -4 }, { 23753, 10, -4 }, { 3986, 10, -4 }, { -30157, 10, -4 }, { 2368, 10, -3 }, { 756, 10, -3 }, { 3055, 10, -3 }, { -41806, 10, -4 }, { -28866, 10, -4 }, { 17419, 10, -4 }, { -52165, 10, -4 }, { -39224, 10, -4 }, { 39878, 10, -4 }, { -43488, 10, -4 }, { -16511, 10, -4 }, { -50874, 10, -4 }, { 42726, 10, -4 }, { 34934, 10, -4 }, { 4124, 10, -4 }, { -1535, 10, -4 }, { -6791, 10, -4 }, { 16116, 10, -4 }, { 21437, 10, -4 }, { -7907, 10, -4 }, { -18189, 10, -4 }, { -3739, 10, -4 }, { 31351, 10, -4 }, { 2642, 10, -4 }, { 20219, 10, -4 }, { -61307, 10, -4 }, { -38386, 10, -4 }, { 4414, 10, -3 }, { -53594, 10, -4 }, { -41842, 10, -4 }, { -36466, 10, -4 }, { -15729, 10, -4 }, { -7481, 10, -4 }, { -16617, 10, -4 }, { -5894, 10, -3 }, { 49596, 10, -4 }, { 33608, 10, -4 } }, y { { 228, 10, -3 }, { 9706, 10, -4 }, { 27277, 10, -4 }, { -9962, 10, -4 }, { -2891, 10, -4 }, { -2076, 10, -4 }, { -15028, 10, -4 }, { -2686, 10, -3 }, { -25457, 10, -4 }, { -14069, 10, -4 }, { -3779, 10, -4 }, { -18519, 10, -4 }, { 2115, 10, -4 }, { -1439, 10, -3 }, { 5889, 10, -4 }, { -30928, 10, -4 }, { 5507, 10, -4 }, { -22679, 10, -4 }, { -39097, 10, -4 }, { 19033, 10, -4 }, { -75, 10, -4 }, { 19364, 10, -4 }, { -34982, 10, -4 }, { 8201, 10, -4 }, { 2764, 10, -3 }, { 24892, 10, -4 }, { -14881, 10, -4 }, { 25644, 10, -4 }, { 22059, 10, -4 }, { 37547, 10, -4 }, { 3852, 10, -3 }, { -5537, 10, -4 }, { -25175, 10, -4 }, { -34658, 10, -4 }, { -3234, 10, -3 }, { -22827, 10, -4 }, { -23534, 10, -4 }, { -11142, 10, -4 }, { -34969, 10, -4 }, { -19529, 10, -4 }, { -4868, 10, -3 }, { -41315, 10, -4 }, { 4023, 10, -4 }, { 38455, 10, -4 }, { 20635, 10, -4 }, { -17592, 10, -4 }, { -19715, 10, -4 }, { -18972, 10, -4 }, { 36138, 10, -4 }, { 20769, 10, -4 }, { 2549, 10, -3 }, { 28503, 10, -4 }, { 45024, 10, -4 }, { 46146, 10, -4 } }, z { { 24034, 10, -4 }, { 16276, 10, -4 }, { 7031, 10, -4 }, { 4942, 10, -4 }, { 1197, 10, -4 }, { -13744, 10, -4 }, { 28334, 10, -4 }, { 36952, 10, -4 }, { 31081, 10, -4 }, { 14617, 10, -4 }, { 14015, 10, -4 }, { -5949, 10, -4 }, { 6754, 10, -4 }, { -1493, 10, -3 }, { -3968, 10, -4 }, { -7907, 10, -4 }, { -3199, 10, -4 }, { -25682, 10, -4 }, { -1865, 10, -3 }, { -3328, 10, -4 }, { -8462, 10, -4 }, { -2269, 10, -4 }, { -27536, 10, -4 }, { -12795, 10, -4 }, { -6601, 10, -4 }, { -11568, 10, -4 }, { -9587, 10, -4 }, { 3324, 10, -4 }, { -11865, 10, -4 }, { -5907, 10, -4 }, { 5388, 10, -4 }, { 33412, 10, -4 }, { 47593, 10, -4 }, { 3299, 10, -3 }, { 23198, 10, -4 }, { 37769, 10, -4 }, { 12348, 10, -4 }, { -458, 10, -3 }, { -1503, 10, -4 }, { -32721, 10, -4 }, { -20056, 10, -4 }, { -359, 10, -2 }, { -16928, 10, -4 }, { -5924, 10, -4 }, { -20542, 10, -4 }, { -12835, 10, -4 }, { 101, 10, -4 }, { -16925, 10, -4 }, { 244, 10, -4 }, { -45, 10, -3 }, { 14251, 10, -4 }, { -15235, 10, -4 }, { -9595, 10, -4 }, { 12922, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E909B00000001" }, { 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 { 1083017, 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 { 45722, 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 { "10930396 42 18124854809078052306", "11297750 10 17612645246165505498", "11582403 64 18263071270818287738", "11725454 13 18261677085763482710", "12156800 1 17195408204173765626", "12363563 72 14834132998655827295", "12788726 201 14762977137080423019", "13150687 139 18340762754105819452", "13761468 95 17325815776518727300", "14468879 13 18265340692661105964", "15324884 4 17977975667085026228", "15513586 35 16533437479223239128", "15878777 1 8057440282093440434", "161222 619 17899726692985442449", "17492 54 17979617254898006631", "17980427 23 17904441222334403459", "17980427 26 17823953780379572018", "18603816 31 13968122516752035156", "21304303 282 17612561803329076650", "23559900 14 18056747746636638781", "238 59 18272100387180149870", "26353 1 17551810126598095268", "3493558 16 15365295396280988751", "376196 1 18335698381603967212", "394222 165 18262219088976532323", "4280585 95 17767406777615180998", "44802255 64 17837507598060348260", "46194498 28 18341334384150768069", "469060 322 17043185320777204866", "550186 7 17609800925674458196", "57527306 92 17396681551470043871", "5895379 119 17909816648899487113", "9981440 41 18265050417581366168" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60541, 10, -2 }, { 822, 10, -2 }, { 528, 10, -2 }, { 306, 10, -2 }, { 92, 10, -1 }, { 97, 10, -2 }, { -223, 10, -2 }, { 907, 10, -2 }, { 488, 10, -2 }, { -527, 10, -2 }, { 127, 10, -2 }, { -138, 10, -2 }, { -423, 10, -2 }, { 13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1336389, 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 { 3241, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 41, 48, 11, 58, 47, 38, 51, 42, 39, 53, 36, 23, 27, 59, 22, 50, 49, 61, 40, 30, 10, 43, 21, 57, 44, 35, 56, 45, 18, 29, 20, 32, 7, 26, 19, 54, 8, 28, 33, 31, 52, 55, 25, 34, 12, 15, 3, 37, 5, 16, 9, 46, 13, 17, 14, 24, 4, 6, 2 } } } } }, 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 { "47", "1 -0.57", "10 0.46", "11 0.57", "12 0.12", "13 0.63", "14 0.18", "15 0.53", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.05", "21 -0.14", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 0.14", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.01", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "36 0.1", "38 0.37", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.55", "52 0.15", "53 0.15", "54 0.15", "6 -0.63", "7 -0.19", "8 -0.2", "9 -0.2" } }, { 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 { 66, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "5 3 20 26 30 31 rings", "6 12 14 16 18 19 23 rings", "6 17 21 22 24 25 29 rings", "6 4 6 12 13 14 15 rings" } } }, count { heavy-atom 31, 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 3 } } }