PC-Compounds ::= { { id { id cid 51361567 }, 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 }, element { br, s, 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, 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, 2, 2, 2, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 33, 34 }, aid2 { 32, 3, 6, 15, 19, 65, 26, 10, 12, 23, 24, 26, 16, 18, 27, 28, 31, 11, 14, 35, 13, 16, 13, 36, 37, 17, 19, 38, 39, 20, 21, 22, 25, 18, 40, 26, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 27, 52, 53, 28, 54, 55, 29, 30, 56, 57, 58, 59, 32, 60, 33, 61, 62, 63, 64, 34, 34, 66, 67 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 15, below -1, parity any, type tetrahedral }, tetrahedral { center 10, above 6, top 11, bottom 14, below 35, 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, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 14633, 10, -4 }, { 28266, 10, -4 }, { 19207, 10, -4 }, { 50256, 10, -4 }, { -35721, 10, -4 }, { 20374, 10, -4 }, { -41977, 10, -4 }, { -10399, 10, -4 }, { -6172, 10, -3 }, { 21825, 10, -4 }, { 7803, 10, -4 }, { 6624, 10, -4 }, { -971, 10, -4 }, { 29101, 10, -4 }, { 3278, 10, -3 }, { 2788, 10, -4 }, { -14493, 10, -4 }, { -18656, 10, -4 }, { 44157, 10, -4 }, { 34389, 10, -4 }, { 46028, 10, -4 }, { 21747, 10, -4 }, { -56199, 10, -4 }, { -38535, 10, -4 }, { 11031, 10, -4 }, { -32884, 10, -4 }, { -64745, 10, -4 }, { -47503, 10, -4 }, { 917, 10, -3 }, { 2086, 10, -3 }, { -70169, 10, -4 }, { 17138, 10, -4 }, { 28827, 10, -4 }, { 26968, 10, -4 }, { 27323, 10, -4 }, { 623, 10, -3 }, { 1798, 10, -4 }, { 25675, 10, -4 }, { 2693, 10, -3 }, { -21321, 10, -4 }, { 4796, 10, -3 }, { 47392, 10, -4 }, { 39773, 10, -4 }, { 40593, 10, -4 }, { 25145, 10, -4 }, { 49177, 10, -4 }, { 54059, 10, -4 }, { 45206, 10, -4 }, { 24521, 10, -4 }, { 12086, 10, -4 }, { 20235, 10, -4 }, { -5872, 10, -3 }, { -58205, 10, -4 }, { -28056, 10, -4 }, { -40257, 10, -4 }, { -6297, 10, -3 }, { -75306, 10, -4 }, { -45295, 10, -4 }, { -45054, 10, -4 }, { 1534, 10, -4 }, { 22415, 10, -4 }, { -80758, 10, -4 }, { -68557, 10, -4 }, { -68213, 10, -4 }, { 59876, 10, -4 }, { 36466, 10, -4 }, { 3326, 10, -3 } }, y { { 5757, 10, -3 }, { -27703, 10, -4 }, { -33629, 10, -4 }, { 498, 10, -3 }, { 16472, 10, -4 }, { -18713, 10, -4 }, { 3896, 10, -4 }, { 16578, 10, -4 }, { -12857, 10, -4 }, { -3956, 10, -4 }, { 1146, 10, -4 }, { -22307, 10, -4 }, { -9459, 10, -4 }, { 1094, 10, -4 }, { -40777, 10, -4 }, { 13952, 10, -4 }, { -7309, 10, -4 }, { 5915, 10, -4 }, { 321, 10, -4 }, { -34499, 10, -4 }, { -46955, 10, -4 }, { -514, 10, -2 }, { 6991, 10, -4 }, { -4211, 10, -4 }, { 25719, 10, -4 }, { 9175, 10, -4 }, { -5626, 10, -4 }, { -16573, 10, -4 }, { 34408, 10, -4 }, { 28412, 10, -4 }, { -24729, 10, -4 }, { 45792, 10, -4 }, { 39797, 10, -4 }, { 48486, 10, -4 }, { -144, 10, -3 }, { -26514, 10, -4 }, { -2917, 10, -3 }, { -3446, 10, -4 }, { 11657, 10, -4 }, { -15545, 10, -4 }, { -9696, 10, -4 }, { 6861, 10, -4 }, { -41608, 10, -4 }, { -25448, 10, -4 }, { -32685, 10, -4 }, { -55006, 10, -4 }, { -39493, 10, -4 }, { -51209, 10, -4 }, { -59551, 10, -4 }, { -47688, 10, -4 }, { -55927, 10, -4 }, { 14065, 10, -4 }, { 11991, 10, -4 }, { -709, 10, -3 }, { 2223, 10, -4 }, { -12047, 10, -4 }, { -2679, 10, -4 }, { -21697, 10, -4 }, { -23496, 10, -4 }, { 32303, 10, -4 }, { 21837, 10, -4 }, { -21916, 10, -4 }, { -3183, 10, -3 }, { -29885, 10, -4 }, { 4676, 10, -4 }, { 41905, 10, -4 }, { 57312, 10, -4 } }, z { { 22663, 10, -4 }, { 8281, 10, -4 }, { 18642, 10, -4 }, { 18694, 10, -4 }, { -19643, 10, -4 }, { -3318, 10, -4 }, { -959, 10, -4 }, { -6685, 10, -4 }, { 11287, 10, -4 }, { -4061, 10, -4 }, { -5324, 10, -4 }, { -7374, 10, -4 }, { -723, 10, -3 }, { 8407, 10, -4 }, { -3387, 10, -4 }, { -5164, 10, -4 }, { -8892, 10, -4 }, { -8496, 10, -4 }, { 6737, 10, -4 }, { -17266, 10, -4 }, { 119, 10, -3 }, { -3598, 10, -4 }, { -2265, 10, -4 }, { 10773, 10, -4 }, { -3887, 10, -4 }, { -10154, 10, -4 }, { -1151, 10, -4 }, { 11743, 10, -4 }, { 6865, 10, -4 }, { -13411, 10, -4 }, { 12503, 10, -4 }, { 8094, 10, -4 }, { -12184, 10, -4 }, { -143, 10, -3 }, { -13212, 10, -4 }, { -17456, 10, -4 }, { -332, 10, -4 }, { 17797, 10, -4 }, { 10233, 10, -4 }, { -10613, 10, -4 }, { 4689, 10, -4 }, { -1437, 10, -4 }, { -23699, 10, -4 }, { -17251, 10, -4 }, { -22768, 10, -4 }, { -5545, 10, -4 }, { 1428, 10, -4 }, { 11262, 10, -4 }, { -10398, 10, -4 }, { -7057, 10, -4 }, { 627, 10, -3 }, { 5731, 10, -4 }, { -11797, 10, -4 }, { 11284, 10, -4 }, { 19505, 10, -4 }, { -9882, 10, -4 }, { -1307, 10, -4 }, { 21184, 10, -4 }, { 3578, 10, -4 }, { 14331, 10, -4 }, { -2193, 10, -3 }, { 12595, 10, -4 }, { 4312, 10, -4 }, { 21971, 10, -4 }, { 17304, 10, -4 }, { -19611, 10, -4 }, { -623, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB71F00000003" }, { 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 { 1188612, 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 { 55904, 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 { "10165383 225 17977113675201207205", "10169797 241 17678197055639746291", "10411042 1 18194683657272729310", "1100329 8 18267295607656796724", "11014199 57 18050010983053307838", "11445158 3 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164, 10, -2 }, { 268, 10, -1 }, { 306, 10, -2 }, { -36, 10, -2 }, { -81, 10, -1 }, { -377, 10, -2 }, { -1445, 10, -2 }, { -215, 10, -2 }, { -25, 10, -2 }, { 79, 10, -2 }, { 181, 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 { 14048, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3887, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 1, 45, 10, 52, 47, 48, 9, 56, 8, 42, 27, 46, 51, 23, 15, 43, 6, 31, 34, 49, 18, 5, 38, 28, 50, 14, 58, 36, 39, 25, 44, 12, 19, 32, 55, 40, 24, 4, 33, 20, 57, 54, 29, 35, 7, 16, 21, 37, 53, 30, 26, 2, 41, 11, 22, 17, 13 } } } } }, 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 -0.11", "10 0.41", "11 -0.14", "12 0.41", "13 -0.14", "15 0.19", "16 0.31", "17 -0.15", "18 0.4", "19 0.28", "2 0.37", "23 0.3", "24 0.3", "26 0.54", "27 0.27", "28 0.27", "29 -0.15", "3 -0.5", "30 -0.15", "31 0.27", "32 0.11", "33 -0.15", "34 -0.15", "4 -0.68", "40 0.15", "5 -0.57", "6 -0.6", "60 0.15", "61 0.15", "65 0.4", "66 0.15", "67 0.15", "7 -0.66", "8 -0.62", "9 -0.81" } }, { 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 { 88, 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 { "11", "1 1 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 8 acceptor", "1 9 cation", "4 15 20 21 22 hydrophobe", "5 6 10 11 12 13 rings", "6 25 29 30 32 33 34 rings", "6 7 9 23 24 27 28 rings", "6 8 11 13 16 17 18 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }