PC-Compounds ::= { { id { id cid 68849110 }, 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, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 16, 22, 14, 19, 44, 19, 23, 32, 8, 9, 12, 25, 47, 48, 10, 14, 11, 13, 11, 15, 19, 16, 33, 17, 34, 18, 35, 36, 37, 17, 38, 20, 21, 23, 39, 24, 40, 26, 41, 42, 25, 25, 43, 27, 28, 29, 45, 30, 46, 31, 49, 31, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, 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, 54 }, conformers { { x { { -19388, 10, -4 }, { 2205, 10, -3 }, { 57928, 10, -4 }, { 46577, 10, -4 }, { 2502, 10, -4 }, { 14525, 10, -4 }, { -15309, 10, -4 }, { 22938, 10, -4 }, { 22269, 10, -4 }, { 35936, 10, -4 }, { 35528, 10, -4 }, { 581, 10, -4 }, { 15447, 10, -4 }, { 18569, 10, -4 }, { 48127, 10, -4 }, { -5762, 10, -4 }, { 1986, 10, -4 }, { 9652, 10, -4 }, { 46626, 10, -4 }, { 10141, 10, -4 }, { 889, 10, -4 }, { -25906, 10, -4 }, { 187, 10, -3 }, { -7385, 10, -4 }, { -6894, 10, -4 }, { -40751, 10, -4 }, { -47442, 10, -4 }, { -4786, 10, -3 }, { -61241, 10, -4 }, { -61658, 10, -4 }, { -68349, 10, -4 }, { -6198, 10, -4 }, { -4188, 10, -4 }, { 21056, 10, -4 }, { 55274, 10, -4 }, { 45907, 10, -4 }, { 52981, 10, -4 }, { -3325, 10, -4 }, { 16982, 10, -4 }, { 312, 10, -4 }, { -23206, 10, -4 }, { -23595, 10, -4 }, { -14179, 10, -4 }, { 65363, 10, -4 }, { -42017, 10, -4 }, { -42763, 10, -4 }, { -21634, 10, -4 }, { -14923, 10, -4 }, { -66451, 10, -4 }, { -67193, 10, -4 }, { -79092, 10, -4 }, { -4746, 10, -4 }, { -3779, 10, -4 }, { -16665, 10, -4 } }, y { { 21754, 10, -4 }, { -13548, 10, -4 }, { 22115, 10, -4 }, { 30538, 10, -4 }, { -3675, 10, -3 }, { 9496, 10, -4 }, { -51518, 10, -4 }, { 3, 10, -4 }, { 19246, 10, -4 }, { 3653, 10, -4 }, { 15786, 10, -4 }, { 9919, 10, -4 }, { 30096, 10, -4 }, { -11611, 10, -4 }, { -3745, 10, -4 }, { 20195, 10, -4 }, { 30574, 10, -4 }, { -22129, 10, -4 }, { 23375, 10, -4 }, { -2467, 10, -3 }, { -2933, 10, -3 }, { 11105, 10, -4 }, { -34414, 10, -4 }, { -39071, 10, -4 }, { -41615, 10, -4 }, { 13092, 10, -4 }, { 2036, 10, -3 }, { 7672, 10, -4 }, { 22208, 10, -4 }, { 9522, 10, -4 }, { 16791, 10, -4 }, { -29102, 10, -4 }, { 1802, 10, -4 }, { 37954, 10, -4 }, { -4248, 10, -4 }, { -14078, 10, -4 }, { 1097, 10, -4 }, { 38789, 10, -4 }, { -19225, 10, -4 }, { -27451, 10, -4 }, { 10813, 10, -4 }, { 1398, 10, -4 }, { -44601, 10, -4 }, { 27372, 10, -4 }, { 24655, 10, -4 }, { 201, 10, -3 }, { -56692, 10, -4 }, { -53515, 10, -4 }, { 27872, 10, -4 }, { 5309, 10, -4 }, { 18233, 10, -4 }, { -32318, 10, -4 }, { -18449, 10, -4 }, { -30756, 10, -4 } }, z { { -2844, 10, -4 }, { 27441, 10, -4 }, { 877, 10, -4 }, { -16926, 10, -4 }, { -23147, 10, -4 }, { 3051, 10, -4 }, { -7133, 10, -4 }, { 8398, 10, -4 }, { -3167, 10, -4 }, { 5624, 10, -4 }, { -1668, 10, -4 }, { 341, 10, -3 }, { -9405, 10, -4 }, { 15589, 10, -4 }, { 9543, 10, -4 }, { -2503, 10, -4 }, { -9099, 10, -4 }, { 956, 10, -3 }, { -6733, 10, -4 }, { -4147, 10, -4 }, { 17679, 10, -4 }, { 386, 10, -3 }, { -9734, 10, -4 }, { 12092, 10, -4 }, { -1615, 10, -4 }, { 2938, 10, -4 }, { 12786, 10, -4 }, { -777, 10, -3 }, { 11925, 10, -4 }, { -8632, 10, -4 }, { 1216, 10, -4 }, { -31465, 10, -4 }, { 8692, 10, -4 }, { -14343, 10, -4 }, { 1262, 10, -4 }, { 12397, 10, -4 }, { 18078, 10, -4 }, { -13796, 10, -4 }, { -10606, 10, -4 }, { 28367, 10, -4 }, { 14512, 10, -4 }, { -755, 10, -4 }, { 18527, 10, -4 }, { -2774, 10, -4 }, { 21167, 10, -4 }, { -15521, 10, -4 }, { -1176, 10, -4 }, { -17039, 10, -4 }, { 19589, 10, -4 }, { -16973, 10, -4 }, { 544, 10, -4 }, { -41814, 10, -4 }, { -3074, 10, -3 }, { -28724, 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 "041A8DD600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1151927, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66131, 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 { "11112662 9 18410857633460956006", "11421498 54 17916587518739157001", "11513181 2 18272936046167317183", "12156800 1 17754492192880995023", "12788726 201 17038100083292808248", "13150687 139 18337121111681081548", "13165053 182 16813481917990743037", "13540713 5 17970902491978116520", "1361 2 18408603635046027913", "13692114 37 18200018663836747634", "14790565 3 18335704961462430589", "14863182 85 18264496100132369060", "15131766 46 14781549104898559396", "15297060 5 18060139859945769131", "15484559 13 18408890607238031653", "15629462 23 17755865569362979218", "15664445 248 18049452439446155805", "15968369 153 17621594347349634139", "161222 619 18190202156169650763", "17138139 8 17913745457754575599", "18681886 176 18262226726098914728", "19301679 30 18192437364799646873", "19319366 153 17894627072003094472", "1979834 28 18267858385742773209", "20028762 73 18341611456443062892", "20642791 13 17831295370142962664", "21133410 90 17199686387302420475", "21197605 99 18261966244916896955", "21344244 181 18271542905115865414", "21421861 104 18123758552222888753", "21583282 1 17604166895297914796", "21716022 299 15982863160247376030", "23929065 36 17260465297757088128", "25222932 49 17603876606853029955", "255183 313 17763700418744910626", "3388396 114 16754096259902668637", "38695281 34 18408326592222631697", "394071 54 18193850241293200185", "563151 248 17845069823881468686", "57527358 35 15217296505750993782", "6287921 2 17842271468041317643", "9658208 31 18270399516071090464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61924, 10, -2 }, { 1158, 10, -2 }, { 626, 10, -2 }, { 192, 10, -2 }, { 1651, 10, -2 }, { 79, 10, -1 }, { -6, 10, -1 }, { -1413, 10, -2 }, { 139, 10, -2 }, { -161, 10, -2 }, { -23, 10, -1 }, { -39, 10, -2 }, { 183, 10, -2 }, { -218, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 13663, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3333, 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, 26, 37, 39, 89, 85, 90, 103, 31, 104, 98, 116, 80, 15, 38, 65, 18, 57, 56, 49, 55, 61, 11, 43, 79, 112, 83, 107, 40, 45, 114, 5, 21, 52, 77, 86, 50, 84, 68, 34, 94, 117, 27, 73, 92, 35, 88, 71, 69, 108, 66, 110, 41, 13, 32, 78, 42, 87, 47, 25, 67, 22, 74, 96, 3, 51, 19, 12, 24, 33, 7, 81, 29, 8, 16, 105, 91, 72, 4, 70, 113, 53, 111, 82, 109, 59, 10, 100, 9, 58, 95, 30, 2, 6, 20, 101, 64, 36, 14, 102, 54, 28, 106, 76, 17, 115, 23, 75, 93, 48, 63, 97, 46, 99, 44, 62, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.36", "10 -0.18", "11 -0.09", "12 -0.18", "13 -0.11", "14 0.57", "15 0.18", "16 0.08", "17 -0.15", "18 0.09", "19 0.81", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.42", "23 0.08", "24 -0.15", "25 0.1", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.28", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.5", "45 0.15", "46 0.15", "47 0.4", "48 0.4", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "6 0.33", "7 -0.9", "8 -0.24", "9 -0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "3 3 4 19 anion", "5 6 8 9 10 11 rings", "6 18 20 21 23 24 25 rings", "6 26 27 28 29 30 31 rings", "6 6 9 12 13 16 17 rings" } } }, count { heavy-atom 32, 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 4 } } }