PC-Compounds ::= { { id { id cid 69762624 }, 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 }, element { 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 18, 13, 14, 43, 18, 21, 48, 24, 25, 7, 8, 12, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 11, 37, 38, 39, 40, 13, 41, 42, 15, 16, 17, 18, 19, 44, 20, 45, 20, 46, 47, 23, 25, 23, 24, 26, 49, 27, 50, 28, 51, 29, 52, 29, 53, 54 }, order { double, double, 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, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, 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, 54 }, conformers { { x { { 16205, 10, -4 }, { -6579, 10, -4 }, { 19907, 10, -4 }, { -9352, 10, -4 }, { -39707, 10, -4 }, { 3756, 10, -3 }, { 31162, 10, -4 }, { 47048, 10, -4 }, { 25365, 10, -4 }, { 40944, 10, -4 }, { 35482, 10, -4 }, { 2709, 10, -3 }, { 30798, 10, -4 }, { 2025, 10, -3 }, { 934, 10, -3 }, { 31705, 10, -4 }, { 9884, 10, -4 }, { -2776, 10, -4 }, { 3225, 10, -3 }, { 21339, 10, -4 }, { -21343, 10, -4 }, { -38456, 10, -4 }, { -26587, 10, -4 }, { -44774, 10, -4 }, { -28231, 10, -4 }, { -44024, 10, -4 }, { -56567, 10, -4 }, { -55827, 10, -4 }, { -62105, 10, -4 }, { 43273, 10, -4 }, { 23307, 10, -4 }, { 38825, 10, -4 }, { 56091, 10, -4 }, { 50314, 10, -4 }, { 22293, 10, -4 }, { 16289, 10, -4 }, { 32905, 10, -4 }, { 48545, 10, -4 }, { 43763, 10, -4 }, { 3078, 10, -3 }, { 32961, 10, -4 }, { 39735, 10, -4 }, { 11586, 10, -4 }, { 40436, 10, -4 }, { 145, 10, -3 }, { 41166, 10, -4 }, { 21761, 10, -4 }, { -5159, 10, -4 }, { -21443, 10, -4 }, { -25145, 10, -4 }, { -39191, 10, -4 }, { -61678, 10, -4 }, { -60098, 10, -4 }, { -71319, 10, -4 } }, y { { 17071, 10, -4 }, { -27905, 10, -4 }, { -9508, 10, -4 }, { -16052, 10, -4 }, { -3341, 10, -4 }, { 23675, 10, -4 }, { 36641, 10, -4 }, { 25923, 10, -4 }, { 45278, 10, -4 }, { 34546, 10, -4 }, { 47675, 10, -4 }, { 13553, 10, -4 }, { -945, 10, -4 }, { -23348, 10, -4 }, { -31057, 10, -4 }, { -29541, 10, -4 }, { -44959, 10, -4 }, { -24891, 10, -4 }, { -43444, 10, -4 }, { -51154, 10, -4 }, { -8849, 10, -4 }, { 6618, 10, -4 }, { -417, 10, -4 }, { 4834, 10, -4 }, { -9946, 10, -4 }, { 15234, 10, -4 }, { 11823, 10, -4 }, { 221, 10, -2 }, { 20388, 10, -4 }, { 19443, 10, -4 }, { 34491, 10, -4 }, { 42494, 10, -4 }, { 30922, 10, -4 }, { 16386, 10, -4 }, { 54937, 10, -4 }, { 40805, 10, -4 }, { 29025, 10, -4 }, { 36643, 10, -4 }, { 53773, 10, -4 }, { 53388, 10, -4 }, { -2189, 10, -4 }, { -3101, 10, -4 }, { -5169, 10, -4 }, { -23958, 10, -4 }, { -51095, 10, -4 }, { -48273, 10, -4 }, { -61978, 10, -4 }, { -14564, 10, -4 }, { 726, 10, -4 }, { -16171, 10, -4 }, { 16644, 10, -4 }, { 10656, 10, -4 }, { 28748, 10, -4 }, { 25705, 10, -4 } }, z { { 1291, 10, -4 }, { 18272, 10, -4 }, { -1511, 10, -4 }, { -1788, 10, -4 }, { 15116, 10, -4 }, { -6893, 10, -4 }, { -11899, 10, -4 }, { 4898, 10, -4 }, { -702, 10, -4 }, { 15934, 10, -4 }, { 10444, 10, -4 }, { -3243, 10, -4 }, { -5474, 10, -4 }, { -2406, 10, -4 }, { 1604, 10, -4 }, { -7405, 10, -4 }, { 616, 10, -4 }, { 6859, 10, -4 }, { -8395, 10, -4 }, { -4384, 10, -4 }, { 447, 10, -4 }, { -6791, 10, -4 }, { -9243, 10, -4 }, { 5693, 10, -4 }, { 12356, 10, -4 }, { -16396, 10, -4 }, { 8123, 10, -4 }, { -13699, 10, -4 }, { -1424, 10, -4 }, { -15258, 10, -4 }, { -19248, 10, -4 }, { -17149, 10, -4 }, { 1191, 10, -4 }, { 9201, 10, -4 }, { -489, 10, -3 }, { 3467, 10, -4 }, { 20949, 10, -4 }, { 23546, 10, -4 }, { 6626, 10, -4 }, { 18527, 10, -4 }, { -16142, 10, -4 }, { 469, 10, -4 }, { 2322, 10, -4 }, { -10648, 10, -4 }, { 368, 10, -3 }, { -12289, 10, -4 }, { -516, 10, -3 }, { -10946, 10, -4 }, { -18767, 10, -4 }, { 2063, 10, -3 }, { -26039, 10, -4 }, { 17662, 10, -4 }, { -21144, 10, -4 }, { 765, 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 "04287E4000000001" }, { 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 { 878804, 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 { 50779, 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 { "10256941 240 17765977777455104632", "10675989 125 18342174444973037057", "10815517 723 16832077429769346761", "10838868 217 18265030558043447232", "10937287 8 18268146642066557830", "11059845 2 17908117109525630672", "12107183 9 18192693765688270216", "12166972 35 17913763925929461499", "12769317 202 18411979161049023057", "12788726 201 16822765640097695643", "12925494 130 18262237695656878453", "13590594 115 17762908662291255818", "138480 1 18194688072852225358", "13944108 23 18262808337273923428", "14068700 686 18193003831819346387", "15081414 286 18267868272552032470", "15082195 135 18268408223435521719", "15198563 99 17620492216324694974", "15264996 163 17255689590413109373", "15274700 34 17171240926575614111", "15326921 28 17838321236359168016", "16988056 13 18266454296277105324", "16992779 147 18271264737248759513", "1768 85 18336838519981205705", "19246450 95 18194943336413929152", "21860390 5 18269838623079657814", "22122407 14 18053961567398778073", "221357 26 17901951833820901559", "23559900 14 18264770944291965635", "25019877 29 16404827517996003574", "376196 1 18336263539223255106", "4015057 19 18119814612825400339", "4371632 12 18189032292977741525", "44317340 157 18339638946311896613", "508706 21 17622448668037468284", "550186 72 16321743033570210088", "57124632 79 18411138052076113394", "58902169 19 17841693138274351053", "6371009 1 17978210983451912980", "6371380 46 18341334496300303132", "653340 110 17690843788695464372", "7399639 24 18120390996983336883", "9777508 108 17836082647716918620", "9981440 41 18194679491222835802" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57012, 10, -2 }, { 1226, 10, -2 }, { 795, 10, -2 }, { 135, 10, -2 }, { 1785, 10, -2 }, { 233, 10, -2 }, { 18, 10, -2 }, { -1289, 10, -2 }, { -76, 10, -2 }, { -1418, 10, -2 }, { 13, 10, -2 }, { 66, 10, -2 }, { -48, 10, -2 }, { 273, 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 { 1238165, 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 { 3067, 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, 109, 40, 126, 53, 39, 87, 91, 25, 69, 85, 15, 105, 119, 123, 90, 42, 55, 20, 63, 121, 59, 112, 54, 79, 80, 101, 31, 82, 43, 113, 52, 84, 68, 58, 110, 100, 62, 51, 37, 93, 76, 116, 67, 23, 130, 102, 78, 73, 120, 92, 9, 46, 124, 98, 10, 28, 104, 107, 115, 66, 89, 56, 86, 111, 61, 5, 83, 29, 30, 77, 106, 12, 4, 128, 64, 94, 33, 7, 65, 34, 17, 50, 2, 99, 75, 97, 3, 26, 103, 60, 27, 44, 127, 122, 21, 35, 70, 74, 88, 81, 114, 14, 45, 48, 47, 11, 38, 19, 22, 36, 16, 125, 72, 8, 18, 118, 49, 13, 108, 24, 129, 57, 95, 32, 6, 71, 96, 117, 41 } } } } }, 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 -0.57", "12 0.45", "13 0.43", "14 0.1", "15 0.09", "16 -0.15", "17 -0.15", "18 0.54", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "23 -0.15", "24 0.31", "25 0.16", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.87", "4 -0.55", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.06" } }, { 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 { 82, 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 3 cation", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 14 15 16 17 19 20 rings", "6 22 24 26 27 28 29 rings", "6 5 21 22 23 24 25 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 29, 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 33 } } }