PC-Compounds ::= { { id { id cid 60167930 }, 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 { f, f, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 27, 27, 7, 9, 36, 7, 12, 11, 12, 31, 33, 8, 11, 17, 10, 34, 35, 15, 16, 19, 13, 14, 22, 26, 27, 20, 37, 21, 38, 23, 39, 20, 21, 24, 25, 40, 41, 42, 28, 43, 25, 44, 30, 31, 45, 29, 46, 47, 29, 48, 49, 32, 50, 51, 33, 52, 53 }, order { single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single } }, 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 { { 30955, 10, -4 }, { 50143, 10, -4 }, { -851, 10, -4 }, { 21155, 10, -4 }, { 3995, 10, -3 }, { -83339, 10, -4 }, { 1309, 10, -3 }, { 17676, 10, -4 }, { -6322, 10, -4 }, { -21321, 10, -4 }, { 3161, 10, -3 }, { 3427, 10, -3 }, { 43265, 10, -4 }, { 48209, 10, -4 }, { -28875, 10, -4 }, { -27681, 10, -4 }, { 9051, 10, -4 }, { -4915, 10, -3 }, { 36577, 10, -4 }, { -42789, 10, -4 }, { -41596, 10, -4 }, { 47038, 10, -4 }, { 14288, 10, -4 }, { -63585, 10, -4 }, { 28066, 10, -4 }, { 56924, 10, -4 }, { 4438, 10, -3 }, { 55753, 10, -4 }, { 60697, 10, -4 }, { -7154, 10, -3 }, { -69918, 10, -4 }, { -85386, 10, -4 }, { -90742, 10, -4 }, { -3528, 10, -4 }, { -2309, 10, -4 }, { -6339, 10, -4 }, { -2402, 10, -3 }, { -21919, 10, -4 }, { -176, 10, -3 }, { 47323, 10, -4 }, { -48257, 10, -4 }, { -46141, 10, -4 }, { 43282, 10, -4 }, { 7663, 10, -4 }, { 32236, 10, -4 }, { 60903, 10, -4 }, { 47552, 10, -4 }, { 5869, 10, -3 }, { 67482, 10, -4 }, { -67381, 10, -4 }, { -64515, 10, -4 }, { -91788, 10, -4 }, { -101484, 10, -4 } }, y { { 14392, 10, -4 }, { 21689, 10, -4 }, { -6631, 10, -4 }, { 1459, 10, -4 }, { -13548, 10, -4 }, { 2725, 10, -4 }, { -9163, 10, -4 }, { -22192, 10, -4 }, { 6434, 10, -4 }, { 6036, 10, -4 }, { -23937, 10, -4 }, { -1417, 10, -4 }, { 9656, 10, -4 }, { 16901, 10, -4 }, { 1225, 10, -4 }, { 10476, 10, -4 }, { -33128, 10, -4 }, { 5292, 10, -4 }, { -36838, 10, -4 }, { 854, 10, -4 }, { 10105, 10, -4 }, { 13087, 10, -4 }, { -4591, 10, -3 }, { 491, 10, -3 }, { -47764, 10, -4 }, { 2758, 10, -3 }, { 13526, 10, -4 }, { 23768, 10, -4 }, { 31014, 10, -4 }, { 6273, 10, -4 }, { 3174, 10, -4 }, { 5865, 10, -4 }, { 4086, 10, -4 }, { 10581, 10, -4 }, { 13304, 10, -4 }, { -12989, 10, -4 }, { -2314, 10, -4 }, { 14283, 10, -4 }, { -32151, 10, -4 }, { -38556, 10, -4 }, { -3224, 10, -4 }, { 13906, 10, -4 }, { 7544, 10, -4 }, { -54389, 10, -4 }, { -57711, 10, -4 }, { 33372, 10, -4 }, { 3336, 10, -4 }, { 26441, 10, -4 }, { 39329, 10, -4 }, { 794, 10, -3 }, { 1751, 10, -4 }, { 6969, 10, -4 }, { 3713, 10, -4 } }, z { { 21089, 10, -4 }, { 2807, 10, -3 }, { -2151, 10, -4 }, { -4126, 10, -4 }, { -2633, 10, -4 }, { 13615, 10, -4 }, { -2286, 10, -4 }, { -559, 10, -4 }, { -3852, 10, -4 }, { -2883, 10, -4 }, { -816, 10, -4 }, { -4189, 10, -4 }, { -6126, 10, -4 }, { 4719, 10, -4 }, { -13578, 10, -4 }, { 8711, 10, -4 }, { 1348, 10, -4 }, { -1084, 10, -4 }, { 878, 10, -4 }, { -12678, 10, -4 }, { 9609, 10, -4 }, { -19109, 10, -4 }, { 3015, 10, -4 }, { -152, 10, -4 }, { 2779, 10, -4 }, { 258, 10, -3 }, { 18771, 10, -4 }, { -21247, 10, -4 }, { -10403, 10, -4 }, { -11475, 10, -4 }, { 12049, 10, -4 }, { -10268, 10, -4 }, { 2385, 10, -4 }, { -13623, 10, -4 }, { 3709, 10, -4 }, { 3542, 10, -4 }, { -22635, 10, -4 }, { 17102, 10, -4 }, { 1466, 10, -4 }, { 732, 10, -4 }, { -21136, 10, -4 }, { 18718, 10, -4 }, { -2768, 10, -3 }, { 4459, 10, -4 }, { 4065, 10, -4 }, { 10867, 10, -4 }, { 21207, 10, -4 }, { -31356, 10, -4 }, { -12071, 10, -4 }, { -21372, 10, -4 }, { 21355, 10, -4 }, { -18946, 10, -4 }, { 3866, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "039616FA00000003" }, { 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 { 114959, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45845, 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 { "10 15 17748827449356697229", "10165383 225 18336270115677853076", "10391435 84 17894916270164674123", "10411042 1 17904199227394325374", "10952577 141 17461746149283314676", "11181472 205 18057332678818743249", "11719270 70 18334013904077880727", "1200032 147 18041285469650999492", "12730499 353 18335989700634949982", "13533116 47 18341612564893051203", "13617811 41 18411135861622654769", "13835254 42 18336829671964376893", "14068700 686 18187929422442901269", "14114211 68 18338813277086968102", "14118638 360 18342461405324266321", "14294032 229 18120102929020583014", "14400156 413 18336253558215755309", "14461889 52 18186806911207161523", "14565420 104 18271516585239640888", "14675020 138 18270948125207318864", "15183329 4 15338849676490825113", "15392192 104 18187936118402189371", "15419008 91 17458335313936992293", "15890870 6 18336552724315537388", "18365409 1 18196657517305723511", "19304671 126 17346319362300415200", "19315958 150 18333739001377183003", "19319366 153 18341609313291701990", "1979834 28 18041000639571400508", "20157964 124 18334579027137054455", "21033648 29 18268425922895579952", "21049683 118 18266160907546419490", "21049683 271 18116721704081536438", "21703447 108 17970341521302842611", "21792964 463 18267328476979158377", "22149856 69 18261407607300635225", "23522609 53 17845111601334397097", "23845131 108 18335142054811993322", "27425 322 18199472241450485508", "3044373 193 17095245812771205013", "3178227 256 18336542721368171354", "3918712 181 18341049743504442496", "4073 2 18334581269970352171", "4093350 32 18186240628084870021", "4403749 210 18046917253247821832", "44317340 157 18337669694810641965", "44880568 143 17386005019604057365", "4516262 110 18411696608035729517", "5109719 28 17676779733796570445", "5912855 24 18201427126033641663", "6523845 18 18260836977765977734", "9658208 31 18198626717277659246", "9849439 229 18268422607244111464", "9962374 69 18339348661577442943" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64465, 10, -2 }, { 23, 10, 0 }, { 446, 10, -2 }, { 164, 10, -2 }, { 5355, 10, -2 }, { 694, 10, -2 }, { 55, 10, -2 }, { -1571, 10, -2 }, { -1, 10, -2 }, { -1184, 10, -2 }, { 12, 10, -2 }, { -14, 10, -1 }, { -14, 10, -1 }, { -24, 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 { 1444401, 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 { 3405, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 138, 46, 179, 53, 183, 148, 159, 14, 45, 172, 132, 174, 111, 175, 125, 137, 173, 15, 188, 25, 42, 29, 103, 21, 176, 182, 101, 69, 35, 68, 30, 123, 187, 65, 192, 147, 152, 191, 104, 63, 64, 10, 60, 85, 99, 52, 49, 164, 144, 139, 40, 74, 32, 84, 55, 80, 121, 189, 20, 62, 165, 51, 70, 112, 86, 133, 66, 11, 105, 190, 17, 184, 117, 88, 22, 110, 33, 75, 67, 167, 38, 47, 126, 151, 150, 115, 18, 39, 186, 122, 37, 143, 119, 58, 116, 145, 56, 135, 146, 185, 153, 5, 118, 157, 89, 181, 156, 92, 12, 41, 154, 171, 59, 9, 128, 72, 113, 2, 97, 61, 166, 136, 108, 124, 34, 98, 90, 155, 127, 76, 93, 77, 36, 8, 4, 160, 1, 43, 129, 141, 44, 94, 169, 54, 6, 50, 81, 24, 13, 31, 16, 130, 140, 109, 161, 142, 19, 106, 102, 26, 158, 149, 87, 91, 78, 168, 170, 27, 114, 131, 134, 120, 177, 28, 163, 23, 180, 48, 57, 82, 7, 73, 83, 79, 100, 178, 96, 107, 71, 95, 162 } } } } }, 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 { "46", "1 -0.34", "10 -0.14", "11 0.31", "12 0.62", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 -0.15", "26 -0.15", "27 0.82", "28 -0.15", "29 -0.15", "3 -0.87", "30 -0.15", "31 0.16", "32 -0.15", "33 0.16", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "7 0.41", "9 0.51" } }, { 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 { 6, 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 { "9", "1 3 donor", "1 6 acceptor", "3 3 4 7 cation", "3 4 5 12 cation", "6 10 15 16 18 20 21 rings", "6 13 14 22 26 28 29 rings", "6 4 5 7 8 11 12 rings", "6 6 24 30 31 32 33 rings", "6 8 11 17 19 23 25 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }