PC-Compounds ::= { { id { id cid 68357515 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 11, 17, 16, 24, 27, 24, 31, 12, 14, 16, 13, 23, 24, 21, 31, 59, 35, 36, 11, 12, 15, 37, 13, 38, 39, 40, 41, 42, 19, 20, 43, 44, 45, 46, 18, 18, 21, 22, 47, 48, 49, 50, 51, 52, 25, 26, 53, 54, 55, 56, 26, 57, 58, 28, 29, 30, 60, 61, 62, 63, 64, 65, 66, 67, 68, 32, 33, 34, 35, 69, 36, 70, 71, 72 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 13, bottom 10, below 38, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -674, 10, -3 }, { -37663, 10, -4 }, { -8827, 10, -4 }, { 5424, 10, -4 }, { 34698, 10, -4 }, { -3418, 10, -3 }, { -2536, 10, -4 }, { 18772, 10, -4 }, { 61975, 10, -4 }, { -174, 10, -2 }, { -4024, 10, -4 }, { -26488, 10, -4 }, { 4458, 10, -4 }, { -46905, 10, -4 }, { -14988, 10, -4 }, { -30521, 10, -4 }, { -557, 10, -3 }, { -17069, 10, -4 }, { -47109, 10, -4 }, { -58461, 10, -4 }, { 707, 10, -3 }, { -15944, 10, -4 }, { -10902, 10, -4 }, { -1461, 10, -4 }, { 8171, 10, -4 }, { -3309, 10, -4 }, { -8124, 10, -4 }, { -17032, 10, -4 }, { -13167, 10, -4 }, { 6396, 10, -4 }, { 31483, 10, -4 }, { 42077, 10, -4 }, { 5301, 10, -3 }, { 41083, 10, -4 }, { 62599, 10, -4 }, { 51206, 10, -4 }, { -23156, 10, -4 }, { 1832, 10, -4 }, { -33738, 10, -4 }, { -20548, 10, -4 }, { 13683, 10, -4 }, { 7643, 10, -4 }, { -48033, 10, -4 }, { -10328, 10, -4 }, { -24498, 10, -4 }, { -857, 10, -3 }, { -56097, 10, -4 }, { -38416, 10, -4 }, { -47141, 10, -4 }, { -67971, 10, -4 }, { -5767, 10, -3 }, { -59168, 10, -4 }, { -24781, 10, -4 }, { -21464, 10, -4 }, { -8989, 10, -4 }, { -8475, 10, -4 }, { 17731, 10, -4 }, { -2408, 10, -4 }, { 17298, 10, -4 }, { -17014, 10, -4 }, { -27367, 10, -4 }, { -13728, 10, -4 }, { -15579, 10, -4 }, { -22255, 10, -4 }, { -599, 10, -3 }, { 6934, 10, -4 }, { 12897, 10, -4 }, { 109, 10, -2 }, { 54144, 10, -4 }, { 32958, 10, -4 }, { 71312, 10, -4 }, { 50935, 10, -4 } }, y { { -3373, 10, -4 }, { -16119, 10, -4 }, { 37632, 10, -4 }, { 21399, 10, -4 }, { -31046, 10, -4 }, { -12958, 10, -4 }, { 20438, 10, -4 }, { -13991, 10, -4 }, { 987, 10, -3 }, { -4046, 10, -4 }, { -3891, 10, -4 }, { -15792, 10, -4 }, { 8447, 10, -4 }, { -608, 10, -3 }, { -4883, 10, -4 }, { -17023, 10, -4 }, { -15738, 10, -4 }, { -22718, 10, -4 }, { 7009, 10, -4 }, { -15121, 10, -4 }, { -20999, 10, -4 }, { -35043, 10, -4 }, { 26512, 10, -4 }, { 26181, 10, -4 }, { -33379, 10, -4 }, { -40388, 10, -4 }, { 43923, 10, -4 }, { 56319, 10, -4 }, { 34059, 10, -4 }, { 47835, 10, -4 }, { -19213, 10, -4 }, { -9122, 10, -4 }, { -12384, 10, -4 }, { 3626, 10, -4 }, { -2619, 10, -4 }, { 12674, 10, -4 }, { 4951, 10, -4 }, { -12776, 10, -4 }, { -18225, 10, -4 }, { -24896, 10, -4 }, { 8213, 10, -4 }, { 8813, 10, -4 }, { -3635, 10, -4 }, { -14453, 10, -4 }, { -4263, 10, -4 }, { 3001, 10, -4 }, { 12754, 10, -4 }, { 13198, 10, -4 }, { 5574, 10, -4 }, { -10658, 10, -4 }, { -24923, 10, -4 }, { -16741, 10, -4 }, { -40555, 10, -4 }, { 25188, 10, -4 }, { 373, 10, -2 }, { 22749, 10, -4 }, { -37737, 10, -4 }, { -49946, 10, -4 }, { -4129, 10, -4 }, { 61712, 10, -4 }, { 53583, 10, -4 }, { 63186, 10, -4 }, { 39317, 10, -4 }, { 28968, 10, -4 }, { 26309, 10, -4 }, { 5502, 10, -3 }, { 39542, 10, -4 }, { 52533, 10, -4 }, { -2219, 10, -3 }, { 6692, 10, -4 }, { -4653, 10, -4 }, { 22728, 10, -4 } }, z { { 237, 10, -4 }, { -17228, 10, -4 }, { -375, 10, -4 }, { -7841, 10, -4 }, { -2417, 10, -4 }, { 5644, 10, -4 }, { 14009, 10, -4 }, { -5259, 10, -4 }, { 5012, 10, -4 }, { 22201, 10, -4 }, { 14363, 10, -4 }, { 17883, 10, -4 }, { 17453, 10, -4 }, { 752, 10, -3 }, { 3732, 10, -3 }, { -7243, 10, -4 }, { -5527, 10, -4 }, { -9297, 10, -4 }, { -277, 10, -4 }, { 343, 10, -3 }, { -829, 10, -3 }, { -15795, 10, -4 }, { 24475, 10, -4 }, { 1156, 10, -4 }, { -14619, 10, -4 }, { -18351, 10, -4 }, { -13225, 10, -4 }, { -12772, 10, -4 }, { -23749, 10, -4 }, { -15939, 10, -4 }, { -2585, 10, -4 }, { 38, 10, -4 }, { 7987, 10, -4 }, { -5428, 10, -4 }, { 10151, 10, -4 }, { -2664, 10, -4 }, { 20065, 10, -4 }, { 17129, 10, -4 }, { 25753, 10, -4 }, { 16499, 10, -4 }, { 116, 10, -2 }, { 27916, 10, -4 }, { 18153, 10, -4 }, { 39937, 10, -4 }, { 42728, 10, -4 }, { 41231, 10, -4 }, { 2224, 10, -4 }, { 2205, 10, -4 }, { -1112, 10, -3 }, { 6555, 10, -4 }, { 8261, 10, -4 }, { -7357, 10, -4 }, { -18901, 10, -4 }, { 22046, 10, -4 }, { 24535, 10, -4 }, { 34401, 10, -4 }, { -17324, 10, -4 }, { -23433, 10, -4 }, { -3441, 10, -4 }, { -22299, 10, -4 }, { -10355, 10, -4 }, { -4894, 10, -4 }, { -33066, 10, -4 }, { -20326, 10, -4 }, { -26551, 10, -4 }, { -24206, 10, -4 }, { -18834, 10, -4 }, { -7117, 10, -4 }, { 12483, 10, -4 }, { -11918, 10, -4 }, { 16288, 10, -4 }, { -6738, 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 "04130D8B00000001" }, { 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 { 1325833, 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 { 5075, 10, -2 } }, { 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 18193811908546189850", "10940486 97 17984415510419427422", "1100329 8 17916023662384137746", "11049842 53 17260172823278786177", "11445158 3 18195251250819235503", "11582403 64 17104251676275175648", "11828532 37 17024611095246033203", "12156800 1 17758350207347037560", "12422481 6 18050315611877348377", "12522641 126 17762335121656059463", "12788726 201 18114166515623723440", "13004483 165 18336823182431601332", "14068700 675 17417241177832392643", "14415361 192 18192684861799150960", "14790565 3 18060427897373973843", "14840074 17 18269009711797855442", "15219462 58 17607548846324597482", "16993438 75 18264199219720273892", "17899979 19 18191594257917942156", "18336668 15 18059010708880610515", "20600515 1 18129388257519464814", "20642791 178 18052263082924191510", "20775438 99 17546705081357532621", "21304303 282 17460584827905077953", "21304303 64 18411420639649755143", "238 59 15813985647832595053", "3178227 256 18270694194125701371", "340366 18 18196368345789295743", "3493558 16 17895755084674845901", "469060 322 18339092535301572986" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69159, 10, -2 }, { 99, 10, -1 }, { 648, 10, -2 }, { 246, 10, -2 }, { 115, 10, -1 }, { 873, 10, -2 }, { 156, 10, -2 }, { -4, 10, 0 }, { 223, 10, -2 }, { -255, 10, -2 }, { -549, 10, -2 }, { -17, 10, -1 }, { 39, 10, -2 }, { 26, 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 { 1459491, 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 { 3844, 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, 42, 29, 48, 35, 24, 14, 26, 28, 23, 37, 25, 9, 16, 44, 50, 54, 18, 2, 49, 53, 32, 38, 36, 45, 13, 41, 7, 12, 46, 55, 20, 4, 15, 40, 6, 39, 51, 52, 30, 10, 31, 17, 19, 21, 22, 33, 5, 43, 11, 3, 27, 47, 34, 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 { "37", "1 -0.36", "11 0.28", "12 0.3", "13 0.3", "14 0.3", "16 0.54", "17 0.08", "18 0.09", "2 -0.57", "21 0.12", "22 -0.15", "23 0.3", "24 0.78", "25 -0.15", "26 -0.15", "27 0.28", "3 -0.43", "31 0.54", "32 0.09", "33 -0.15", "34 -0.15", "35 0.16", "36 0.16", "4 -0.57", "5 -0.57", "53 0.15", "57 0.15", "58 0.15", "59 0.37", "6 -0.66", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "72 0.15", "8 -0.55", "9 -0.62" } }, { 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 { 1, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 acceptor", "3 14 19 20 hydrophobe", "4 27 28 29 30 hydrophobe", "6 17 18 21 22 25 26 rings", "6 9 32 33 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }