PC-Compounds ::= { { id { id cid 57440254 }, 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 }, element { s, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 16, 25, 6, 7, 8, 11, 13, 14, 25, 26, 51, 11, 30, 31, 9, 32, 33, 10, 34, 35, 10, 36, 37, 38, 39, 12, 40, 41, 42, 43, 15, 17, 16, 18, 20, 21, 19, 44, 23, 45, 22, 25, 22, 46, 24, 47, 48, 24, 49, 50, 27, 52, 53, 28, 54, 55, 29, 56, 57, 58, 59, 60 }, order { single, single, 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, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 6, bottom 12, below 40, parity clockwise, 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 }, conformers { { x { { -25693, 10, -4 }, { 28209, 10, -4 }, { -658, 10, -4 }, { -19342, 10, -4 }, { 38717, 10, -4 }, { -2538, 10, -4 }, { -798, 10, -3 }, { 13319, 10, -4 }, { -1634, 10, -4 }, { 12351, 10, -4 }, { -15962, 10, -4 }, { -158, 10, -2 }, { -8636, 10, -4 }, { -33087, 10, -4 }, { -10345, 10, -4 }, { -37219, 10, -4 }, { 4043, 10, -4 }, { -43204, 10, -4 }, { 14561, 10, -4 }, { 288, 10, -4 }, { -50862, 10, -4 }, { 12691, 10, -4 }, { -56746, 10, -4 }, { -60581, 10, -4 }, { 27446, 10, -4 }, { 52208, 10, -4 }, { 58914, 10, -4 }, { 60143, 10, -4 }, { 67397, 10, -4 }, { 5946, 10, -4 }, { -1064, 10, -4 }, { -18723, 10, -4 }, { -6512, 10, -4 }, { 17868, 10, -4 }, { 19413, 10, -4 }, { -1292, 10, -4 }, { -7298, 10, -4 }, { 13462, 10, -4 }, { 20123, 10, -4 }, { -23519, 10, -4 }, { -8036, 10, -4 }, { -25167, 10, -4 }, { -14109, 10, -4 }, { 5542, 10, -4 }, { -41073, 10, -4 }, { -1017, 10, -4 }, { -54067, 10, -4 }, { 2045, 10, -3 }, { -64259, 10, -4 }, { -71089, 10, -4 }, { 37745, 10, -4 }, { 57833, 10, -4 }, { 51975, 10, -4 }, { 53221, 10, -4 }, { 68893, 10, -4 }, { 50217, 10, -4 }, { 65602, 10, -4 }, { 62026, 10, -4 }, { 68172, 10, -4 }, { 77527, 10, -4 } }, y { { -2474, 10, -3 }, { -8289, 10, -4 }, { 31274, 10, -4 }, { -755, 10, -4 }, { -19872, 10, -4 }, { 16844, 10, -4 }, { 38058, 10, -4 }, { 3512, 10, -3 }, { 51885, 10, -4 }, { 49961, 10, -4 }, { 12611, 10, -4 }, { 12176, 10, -4 }, { -9761, 10, -4 }, { -3856, 10, -4 }, { -21144, 10, -4 }, { -14654, 10, -4 }, { -7987, 10, -4 }, { 3424, 10, -4 }, { -16929, 10, -4 }, { -30082, 10, -4 }, { -17731, 10, -4 }, { -27971, 10, -4 }, { 292, 10, -4 }, { -10274, 10, -4 }, { -14703, 10, -4 }, { -1829, 10, -3 }, { -5673, 10, -4 }, { -5669, 10, -4 }, { 6735, 10, -4 }, { 14137, 10, -4 }, { 13242, 10, -4 }, { 38739, 10, -4 }, { 33186, 10, -4 }, { 29791, 10, -4 }, { 33373, 10, -4 }, { 55968, 10, -4 }, { 58887, 10, -4 }, { 55993, 10, -4 }, { 53059, 10, -4 }, { 19824, 10, -4 }, { 5814, 10, -4 }, { 8601, 10, -4 }, { 2226, 10, -3 }, { -1641, 10, -4 }, { 11929, 10, -4 }, { -38848, 10, -4 }, { -25994, 10, -4 }, { -35357, 10, -4 }, { 6172, 10, -4 }, { -12728, 10, -4 }, { -24501, 10, -4 }, { -27191, 10, -4 }, { -1799, 10, -3 }, { 315, 10, -3 }, { -4842, 10, -4 }, { -6034, 10, -4 }, { -14587, 10, -4 }, { 15833, 10, -4 }, { 6545, 10, -4 }, { 7277, 10, -4 } }, z { { 16299, 10, -4 }, { -20911, 10, -4 }, { -167, 10, -3 }, { -2435, 10, -4 }, { -3791, 10, -4 }, { -1404, 10, -4 }, { 9021, 10, -4 }, { 268, 10, -4 }, { 9264, 10, -4 }, { 3478, 10, -4 }, { -7498, 10, -4 }, { -2276, 10, -3 }, { -129, 10, -4 }, { -859, 10, -4 }, { 7996, 10, -4 }, { 7193, 10, -4 }, { -6088, 10, -4 }, { -7498, 10, -4 }, { -3914, 10, -4 }, { 10191, 10, -4 }, { 8664, 10, -4 }, { 4262, 10, -4 }, { -604, 10, -3 }, { 2076, 10, -4 }, { -10285, 10, -4 }, { -873, 10, -3 }, { -3396, 10, -4 }, { 11859, 10, -4 }, { 1684, 10, -3 }, { -7557, 10, -4 }, { 8866, 10, -4 }, { 7064, 10, -4 }, { 18747, 10, -4 }, { 8719, 10, -4 }, { -8659, 10, -4 }, { 19415, 10, -4 }, { 3011, 10, -4 }, { -561, 10, -3 }, { 10537, 10, -4 }, { -4192, 10, -4 }, { -27038, 10, -4 }, { -27106, 10, -4 }, { -26712, 10, -4 }, { -14701, 10, -4 }, { -13882, 10, -4 }, { 16507, 10, -4 }, { 14978, 10, -4 }, { 6018, 10, -4 }, { -11233, 10, -4 }, { 3268, 10, -4 }, { 5182, 10, -4 }, { -5722, 10, -4 }, { -19676, 10, -4 }, { -6574, 10, -4 }, { -7867, 10, -4 }, { 16487, 10, -4 }, { 15152, 10, -4 }, { 13972, 10, -4 }, { 27756, 10, -4 }, { 12726, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036C77FE00000001" }, { 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 { 1048595, 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 { 45701, 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 { "10006869 2 18122332498146542323", "10670039 82 18265914484198510684", "10930396 42 18190718982347766120", "11646440 116 18336559256306121123", "12035758 1 18409731806547647106", "12058002 1 17200273384292661687", "12166972 35 17821736022481540814", "12293681 160 18116989993049010235", "12516196 113 18412266125278917575", "12788726 201 18191307070159610691", "13402501 40 18410288138378107290", "13540713 4 17971193875555330635", "14040221 97 17897447414350923236", "14415361 192 17531790403690367244", "14725015 67 18340192017629547376", "14790565 3 17186159769729131133", "14840074 17 17704067421974894364", "150020 26 17980196714790571216", "15131766 46 16701721853148843210", "15230672 131 17616259521749911652", "15775530 1 17684669996588176555", "15927050 60 17693099973638987348", "15968369 153 18059849567786723872", "17980427 23 17774179941256659547", "18393751 57 17988350573074283482", "20600515 1 18189640296589302679", "23558518 356 17759822350406226526", "23559900 14 18410288147300474683", "24771293 8 18130787888619174536", "283562 15 18191592955861940763", "3298306 158 17979367678253370429", "373842 8 18339360872601566552", "392239 28 18409735023736263608", "469060 322 18189629249822985016", "5171179 24 18049172360302889203", "532947 4 18267588094686866357", "6004065 56 18341045324056402247", "7399639 24 17987799597178421662" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57984, 10, -2 }, { 1238, 10, -2 }, { 564, 10, -2 }, { 149, 10, -2 }, { 951, 10, -2 }, { 1023, 10, -2 }, { -27, 10, -2 }, { -726, 10, -2 }, { 207, 10, -2 }, { 172, 10, -2 }, { 217, 10, -2 }, { 62, 10, -2 }, { -13, 10, -2 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1218548, 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 { 3279, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 3, 23, 17, 24, 12, 2, 20, 14, 11, 7, 22, 21, 8, 26, 18, 5, 6, 19, 4, 16, 9, 13, 10, 15, 27 } } } } }, 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 { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.3", "3 -0.81", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.37", "6 0.27", "7 0.27", "8 0.27" } }, { 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 { 94, 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 2 acceptor", "1 29 hydrophobe", "1 3 cation", "1 4 cation", "1 5 donor", "5 3 7 8 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 19 20 22 rings", "6 14 16 18 21 23 24 rings" } } }, count { heavy-atom 29, 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 2 } } }