PC-Compounds ::= { { id { id cid 53383325 }, 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 { f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 36, 37, 37, 38 }, aid2 { 32, 32, 32, 13, 14, 27, 38, 10, 12, 14, 13, 20, 42, 15, 16, 11, 13, 39, 17, 18, 15, 19, 16, 21, 27, 22, 40, 23, 41, 28, 43, 25, 26, 29, 44, 24, 45, 24, 46, 32, 30, 33, 31, 34, 35, 29, 47, 48, 36, 49, 36, 50, 51, 52, 53, 54, 55, 56, 37, 57, 58, 38, 59, 60 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 13, below 39, 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, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -5925, 10, -4 }, { -1249, 10, -4 }, { -21878, 10, -4 }, { -7977, 10, -4 }, { 12561, 10, -4 }, { 32323, 10, -4 }, { 10473, 10, -4 }, { -24651, 10, -4 }, { 37265, 10, -4 }, { -3358, 10, -4 }, { -4889, 10, -4 }, { 17142, 10, -4 }, { -12036, 10, -4 }, { 17102, 10, -4 }, { 30478, 10, -4 }, { 31274, 10, -4 }, { 2495, 10, -4 }, { -13674, 10, -4 }, { 109, 10, -2 }, { -35364, 10, -4 }, { 37387, 10, -4 }, { 1091, 10, -4 }, { -15079, 10, -4 }, { -7697, 10, -4 }, { -4751, 10, -3 }, { -33784, 10, -4 }, { 38667, 10, -4 }, { 17873, 10, -4 }, { 31126, 10, -4 }, { -58075, 10, -4 }, { -44348, 10, -4 }, { -9173, 10, -4 }, { -49517, 10, -4 }, { -20893, 10, -4 }, { 51381, 10, -4 }, { -56494, 10, -4 }, { 52951, 10, -4 }, { 41082, 10, -4 }, { -74, 10, -2 }, { 9336, 10, -4 }, { -1955, 10, -3 }, { -27511, 10, -4 }, { 639, 10, -4 }, { 47748, 10, -4 }, { 6926, 10, -4 }, { -21919, 10, -4 }, { 12937, 10, -4 }, { 36572, 10, -4 }, { -67605, 10, -4 }, { -43264, 10, -4 }, { -59768, 10, -4 }, { -42866, 10, -4 }, { -47739, 10, -4 }, { -22537, 10, -4 }, { -1625, 10, -3 }, { -13916, 10, -4 }, { 58662, 10, -4 }, { -64717, 10, -4 }, { 61642, 10, -4 }, { 37476, 10, -4 } }, y { { -59687, 10, -4 }, { -62573, 10, -4 }, { -59931, 10, -4 }, { 12524, 10, -4 }, { -2855, 10, -4 }, { 1047, 10, -4 }, { 6126, 10, -4 }, { 12129, 10, -4 }, { 14433, 10, -4 }, { 1797, 10, -4 }, { -13128, 10, -4 }, { 12599, 10, -4 }, { 9567, 10, -4 }, { 3465, 10, -4 }, { 16428, 10, -4 }, { 8692, 10, -4 }, { -21929, 10, -4 }, { -18099, 10, -4 }, { 15135, 10, -4 }, { 1903, 10, -3 }, { 22681, 10, -4 }, { -357, 10, -2 }, { -3187, 10, -3 }, { -40671, 10, -4 }, { 12529, 10, -4 }, { 32339, 10, -4 }, { 7179, 10, -4 }, { 21373, 10, -4 }, { 25139, 10, -4 }, { 19334, 10, -4 }, { 39144, 10, -4 }, { -55395, 10, -4 }, { -1718, 10, -4 }, { 39573, 10, -4 }, { 1093, 10, -3 }, { 32641, 10, -4 }, { 6839, 10, -4 }, { 881, 10, -4 }, { 3744, 10, -4 }, { -18219, 10, -4 }, { -1178, 10, -3 }, { 5778, 10, -4 }, { 12631, 10, -4 }, { 25712, 10, -4 }, { -42384, 10, -4 }, { -35656, 10, -4 }, { 23292, 10, -4 }, { 29998, 10, -4 }, { 14424, 10, -4 }, { 49506, 10, -4 }, { -5064, 10, -4 }, { -8286, 10, -4 }, { -303, 10, -3 }, { 50406, 10, -4 }, { 36908, 10, -4 }, { 37609, 10, -4 }, { 15978, 10, -4 }, { 37939, 10, -4 }, { 8076, 10, -4 }, { -3726, 10, -4 } }, z { { 10771, 10, -4 }, { -10266, 10, -4 }, { -392, 10, -3 }, { 12195, 10, -4 }, { 14139, 10, -4 }, { 28848, 10, -4 }, { -7279, 10, -4 }, { -4325, 10, -4 }, { -417, 10, -3 }, { -8914, 10, -4 }, { -7058, 10, -4 }, { -18038, 10, -4 }, { 988, 10, -4 }, { 4675, 10, -4 }, { -16228, 10, -4 }, { 5766, 10, -4 }, { -1497, 10, -3 }, { 2569, 10, -4 }, { -3036, 10, -3 }, { 1824, 10, -4 }, { -26708, 10, -4 }, { -13259, 10, -4 }, { 4281, 10, -4 }, { -3632, 10, -4 }, { 401, 10, -3 }, { 5692, 10, -4 }, { 18512, 10, -4 }, { -40722, 10, -4 }, { -38905, 10, -4 }, { 10064, 10, -4 }, { 11747, 10, -4 }, { -1782, 10, -4 }, { -35, 10, -4 }, { 3495, 10, -4 }, { 22186, 10, -4 }, { 13931, 10, -4 }, { 35643, 10, -4 }, { 39235, 10, -4 }, { -18816, 10, -4 }, { -22553, 10, -4 }, { 9125, 10, -4 }, { -11745, 10, -4 }, { -32693, 10, -4 }, { -25372, 10, -4 }, { -19529, 10, -4 }, { 11832, 10, -4 }, { -50206, 10, -4 }, { -46945, 10, -4 }, { 11848, 10, -4 }, { 14842, 10, -4 }, { 191, 10, -3 }, { 5635, 10, -4 }, { -10757, 10, -4 }, { 3097, 10, -4 }, { -6054, 10, -4 }, { 11685, 10, -4 }, { 15996, 10, -4 }, { 18651, 10, -4 }, { 41939, 10, -4 }, { 48315, 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 "032E909D00000002" }, { 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 { 1254594, 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 { 50811, 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 { "10074138 170 18126541626247238227", "10258939 38 16628244849148587637", "10721379 63 17475274247676053973", "11049842 53 18338248080523071318", "11093857 51 18119551850203229246", "11377469 6 17751901756866767466", "11421498 54 17322405147388460966", "11607047 191 17845072018488295512", "11763715 3 17687456176190158026", "12128747 34 17917142811377175170", "12422481 6 17898835869038061696", "12758862 11 17915490297225963212", "12788726 201 17901401300280127755", "13009979 54 17901084632842599082", "13383668 362 17977676312465288089", "15131766 46 15181981029590767115", "15297060 5 18126034639681149621", "15324884 4 17177986026110464981", "15328829 1 17896314908082160932", "15842332 3 17751636783069491964", "15878777 1 13635816111922750484", "15968369 26 18189908513497653889", "16090146 7 18190998244678269303", "17980427 26 17555140611922479548", "20505436 4 17750820863969796212", "21033648 29 18272645723621007296", "21716022 299 17121173190312506132", "22149856 69 18196395645451483761", "23559900 14 17687198491533782129", "23598288 3 18044388350591662914", "376196 1 16844424112347512880", "50150288 127 17681301036740558771", "6679774 75 18187934906863561002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72765, 10, -2 }, { 101, 10, -1 }, { 744, 10, -2 }, { 377, 10, -2 }, { 749, 10, -2 }, { 1862, 10, -2 }, { -54, 10, -2 }, { -129, 10, -1 }, { 857, 10, -2 }, { 496, 10, -2 }, { -21, 10, -1 }, { -824, 10, -2 }, { -359, 10, -2 }, { -276, 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 { 1619847, 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 { 3858, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 28, 35, 20, 19, 17, 33, 26, 21, 27, 31, 8, 15, 23, 25, 11, 10, 29, 7, 6, 9, 5, 16, 18, 14, 22, 32, 24, 12, 13, 4, 1, 34, 30, 3 } } } } }, 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 { "53", "1 -0.34", "10 0.5", "11 -0.14", "12 0.12", "13 0.57", "14 0.63", "15 0.18", "16 0.53", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.14", "26 -0.14", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 1.16", "33 0.14", "34 0.14", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.01", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.28", "60 0.15", "7 -0.48", "8 -0.55", "9 -0.63" } }, { 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 { 7, 10, 0 } }, { 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "5 6 27 35 37 38 rings", "6 11 17 18 22 23 24 rings", "6 12 15 19 21 28 29 rings", "6 20 25 26 30 31 36 rings", "6 7 9 12 14 15 16 rings" } } }, count { heavy-atom 38, 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 } } }