PC-Compounds ::= { { id { id cid 70151988 }, 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 }, element { s, 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, h, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 16, 21, 14, 27, 11, 12, 13, 8, 14, 41, 22, 27, 49, 8, 9, 10, 29, 11, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 17, 18, 19, 42, 20, 43, 20, 44, 45, 22, 23, 24, 25, 46, 26, 47, 26, 48, 50, 28, 51, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 7, below 30, parity counterclockwise, 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 }, conformers { { x { { 26752, 10, -4 }, { -186, 10, -3 }, { -6819, 10, -4 }, { -45626, 10, -4 }, { -9559, 10, -4 }, { 624, 10, -3 }, { -27212, 10, -4 }, { -22318, 10, -4 }, { -39781, 10, -4 }, { -3156, 10, -3 }, { -33089, 10, -4 }, { -50038, 10, -4 }, { -42847, 10, -4 }, { -274, 10, -4 }, { 1228, 10, -3 }, { 24815, 10, -4 }, { 11221, 10, -4 }, { 36293, 10, -4 }, { 227, 10, -2 }, { 35236, 10, -4 }, { 25739, 10, -4 }, { 15889, 10, -4 }, { 35187, 10, -4 }, { 15486, 10, -4 }, { 34784, 10, -4 }, { 24933, 10, -4 }, { -4152, 10, -4 }, { -1242, 10, -3 }, { -1951, 10, -3 }, { -20995, 10, -4 }, { -37194, 10, -4 }, { -44095, 10, -4 }, { -35104, 10, -4 }, { -2312, 10, -3 }, { -35209, 10, -4 }, { -29574, 10, -4 }, { -518, 10, -2 }, { -59737, 10, -4 }, { -51978, 10, -4 }, { -402, 10, -2 }, { -7453, 10, -4 }, { 1538, 10, -4 }, { 46187, 10, -4 }, { 21878, 10, -4 }, { 44174, 10, -4 }, { 43158, 10, -4 }, { 8248, 10, -4 }, { 42173, 10, -4 }, { 7017, 10, -4 }, { 2464, 10, -3 }, { -1409, 10, -3 }, { -7216, 10, -4 }, { -2214, 10, -3 } }, y { { 419, 10, -4 }, { -1242, 10, -3 }, { 4106, 10, -3 }, { -13706, 10, -4 }, { -11827, 10, -4 }, { 23068, 10, -4 }, { 3161, 10, -4 }, { -574, 10, -3 }, { 10499, 10, -4 }, { -5787, 10, -4 }, { -16313, 10, -4 }, { 17, 10, -3 }, { -15153, 10, -4 }, { -14691, 10, -4 }, { -21203, 10, -4 }, { -15398, 10, -4 }, { -33554, 10, -4 }, { -21945, 10, -4 }, { -40103, 10, -4 }, { -34299, 10, -4 }, { 11568, 10, -4 }, { 21405, 10, -4 }, { 10231, 10, -4 }, { 29904, 10, -4 }, { 18731, 10, -4 }, { 28567, 10, -4 }, { 32422, 10, -4 }, { 30931, 10, -4 }, { 10277, 10, -4 }, { 602, 10, -4 }, { 17404, 10, -4 }, { 16489, 10, -4 }, { 438, 10, -4 }, { -11637, 10, -4 }, { -16274, 10, -4 }, { -26474, 10, -4 }, { 1504, 10, -4 }, { 195, 10, -3 }, { -13146, 10, -4 }, { -25561, 10, -4 }, { -14439, 10, -4 }, { -38252, 10, -4 }, { -17692, 10, -4 }, { -4973, 10, -3 }, { -39413, 10, -4 }, { 2874, 10, -4 }, { 37768, 10, -4 }, { 17731, 10, -4 }, { 1661, 10, -3 }, { 35185, 10, -4 }, { 20376, 10, -4 }, { 35707, 10, -4 }, { 35732, 10, -4 } }, z { { -15303, 10, -4 }, { -21754, 10, -4 }, { -2682, 10, -4 }, { 1534, 10, -4 }, { 114, 10, -4 }, { -10505, 10, -4 }, { 885, 10, -3 }, { -2748, 10, -4 }, { 3874, 10, -4 }, { 20593, 10, -4 }, { -5919, 10, -4 }, { -1098, 10, -4 }, { 15991, 10, -4 }, { -9789, 10, -4 }, { -5239, 10, -4 }, { -7164, 10, -4 }, { 1153, 10, -4 }, { -2697, 10, -4 }, { 562, 10, -3 }, { 3695, 10, -4 }, { -1394, 10, -4 }, { -516, 10, -4 }, { 878, 10, -3 }, { 10536, 10, -4 }, { 19834, 10, -4 }, { 20711, 10, -4 }, { -10975, 10, -4 }, { -23501, 10, -4 }, { 12018, 10, -4 }, { -11612, 10, -4 }, { -4241, 10, -4 }, { 11983, 10, -4 }, { 28899, 10, -4 }, { 24404, 10, -4 }, { -16689, 10, -4 }, { -3692, 10, -4 }, { -11847, 10, -4 }, { 3711, 10, -4 }, { 21736, 10, -4 }, { 18236, 10, -4 }, { 9699, 10, -4 }, { 2688, 10, -4 }, { -419, 10, -3 }, { 1058, 10, -3 }, { 7146, 10, -4 }, { 8335, 10, -4 }, { 1206, 10, -3 }, { 27731, 10, -4 }, { -18334, 10, -4 }, { 2932, 10, -3 }, { -25823, 10, -4 }, { -31845, 10, -4 }, { -22069, 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 "042E6F3400000001" }, { 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 { 846949, 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 { 40596, 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 { "10382601 240 18342735269407282298", "1100329 8 17328581718270952750", "11370993 70 17914607499881244608", "12156800 1 17393577226322311522", "12403259 327 16734658891725831777", "12422481 6 18197753606091951706", "12633257 1 17532080777854633185", "12788726 201 17687473364402058274", "13140716 1 18124868221405718704", "13583140 156 18410863161569662659", "13965767 371 18196069248419592216", "14178342 30 17981036741420724070", "14725015 67 17758388583613368453", "14790565 3 18192439795149808148", "15420108 30 17845357981727019918", "17980427 23 17559391354151190139", "19311894 1 16751026402153674493", "20691752 17 18338508772337581534", "20739085 24 18118117198341743644", "20764821 26 18122903122979837257", "20775438 99 17688820425671141719", "20905425 154 18268156361619805452", "23558518 356 17693938900832067614", "23559900 14 18187372025666045235", "238918 7 18192684878287877144", "352729 6 17114378698290618342", "4409770 3 17616535055873110999", "469060 322 18048853471997198295", "474 4 18196655309386284923", "56638632 10 17914582117436629528", "57527358 35 15839865368485786276", "5895379 119 16342601460643305842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55339, 10, -2 }, { 81, 10, -1 }, { 533, 10, -2 }, { 188, 10, -2 }, { 773, 10, -2 }, { 98, 10, -2 }, { -6, 10, -2 }, { -327, 10, -2 }, { -291, 10, -2 }, { -423, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 121, 10, -2 }, { 187, 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 { 1177588, 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 { 3089, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 38, 58, 67, 28, 70, 56, 17, 29, 44, 27, 53, 48, 20, 30, 2, 31, 16, 37, 11, 22, 63, 57, 15, 39, 36, 42, 62, 45, 13, 26, 59, 43, 69, 21, 52, 64, 47, 33, 23, 60, 24, 7, 34, 68, 66, 12, 65, 25, 14, 51, 41, 18, 32, 55, 40, 10, 9, 61, 5, 54, 19, 49, 35, 4, 6, 3, 46, 8 } } } } }, 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 { "35", "1 -0.2", "11 0.27", "12 0.27", "13 0.27", "14 0.54", "15 0.09", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.1", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.57", "28 0.06", "3 -0.57", "4 -0.81", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.73", "50 0.15", "6 -0.55", "8 0.3" } }, { 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 { 82, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 15 16 17 18 19 20 rings", "6 21 22 23 24 25 26 rings", "8 4 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }