PC-Compounds ::= { { id { id cid 53244711 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 14, 11, 37, 13, 38, 15, 40, 12, 16, 17, 17, 18, 16, 23, 19, 20, 43, 19, 23, 22, 24, 47, 12, 13, 31, 32, 14, 33, 15, 34, 35, 36, 18, 39, 19, 21, 41, 42, 22, 44, 45, 26, 46, 25, 27, 26, 28, 48, 29, 49, 30, 50, 30, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 34, 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 }, conformers { { x { { 43307, 10, -4 }, { 5353, 10, -3 }, { 69486, 10, -4 }, { 48129, 10, -4 }, { 26309, 10, -4 }, { 6601, 10, -4 }, { 21956, 10, -4 }, { -16136, 10, -4 }, { -75, 10, -3 }, { -54617, 10, -4 }, { 50783, 10, -4 }, { 40593, 10, -4 }, { 62798, 10, -4 }, { 56298, 10, -4 }, { 54299, 10, -4 }, { 18559, 10, -4 }, { 1869, 10, -3 }, { 6381, 10, -4 }, { -3486, 10, -4 }, { -26655, 10, -4 }, { -38921, 10, -4 }, { -44901, 10, -4 }, { 11618, 10, -4 }, { -584, 10, -2 }, { -50784, 10, -4 }, { -42313, 10, -4 }, { -67883, 10, -4 }, { -52709, 10, -4 }, { -69622, 10, -4 }, { -62162, 10, -4 }, { 47238, 10, -4 }, { 41585, 10, -4 }, { 70102, 10, -4 }, { 61776, 10, -4 }, { 47734, 10, -4 }, { 63889, 10, -4 }, { 60843, 10, -4 }, { 76867, 10, -4 }, { 22434, 10, -4 }, { 46987, 10, -4 }, { -23251, 10, -4 }, { -29406, 10, -4 }, { -1748, 10, -3 }, { -4652, 10, -3 }, { -36233, 10, -4 }, { 13458, 10, -4 }, { -58469, 10, -4 }, { -3512, 10, -3 }, { -73694, 10, -4 }, { -46962, 10, -4 }, { -7691, 10, -3 }, { -6369, 10, -3 } }, y { { 15522, 10, -4 }, { -16945, 10, -4 }, { 451, 10, -4 }, { 39963, 10, -4 }, { -724, 10, -4 }, { 3205, 10, -4 }, { -22602, 10, -4 }, { -16921, 10, -4 }, { -30082, 10, -4 }, { -9242, 10, -4 }, { -3097, 10, -4 }, { 1523, 10, -4 }, { 5515, 10, -4 }, { 18766, 10, -4 }, { 28038, 10, -4 }, { -11654, 10, -4 }, { 7918, 10, -4 }, { -902, 10, -3 }, { -18754, 10, -4 }, { -26605, 10, -4 }, { -22132, 10, -4 }, { -9247, 10, -4 }, { -31284, 10, -4 }, { 3669, 10, -4 }, { 12117, 10, -4 }, { 3828, 10, -4 }, { 8466, 10, -4 }, { 26038, 10, -4 }, { 2231, 10, -3 }, { 3098, 10, -3 }, { -839, 10, -4 }, { -3742, 10, -4 }, { 6127, 10, -4 }, { 24019, 10, -4 }, { 23564, 10, -4 }, { 30576, 10, -4 }, { -18797, 10, -4 }, { 6474, 10, -4 }, { 17438, 10, -4 }, { 45719, 10, -4 }, { -36235, 10, -4 }, { -28136, 10, -4 }, { -8444, 10, -4 }, { -30037, 10, -4 }, { -20806, 10, -4 }, { -40476, 10, -4 }, { -17499, 10, -4 }, { 7113, 10, -4 }, { 1725, 10, -4 }, { 32908, 10, -4 }, { 26365, 10, -4 }, { 41708, 10, -4 } }, z { { 7818, 10, -4 }, { -3991, 10, -4 }, { 10153, 10, -4 }, { -5009, 10, -4 }, { 1269, 10, -4 }, { -8378, 10, -4 }, { 10884, 10, -4 }, { -6784, 10, -4 }, { 597, 10, -3 }, { 959, 10, -4 }, { -4735, 10, -4 }, { 5631, 10, -4 }, { -1389, 10, -4 }, { 2381, 10, -4 }, { -953, 10, -3 }, { 3917, 10, -4 }, { -6138, 10, -4 }, { -215, 10, -3 }, { -939, 10, -4 }, { -5851, 10, -4 }, { -13788, 10, -4 }, { -8687, 10, -4 }, { 11372, 10, -4 }, { 3882, 10, -4 }, { -4222, 10, -4 }, { -12099, 10, -4 }, { 12986, 10, -4 }, { -3206, 10, -4 }, { 13817, 10, -4 }, { 5855, 10, -4 }, { -14866, 10, -4 }, { 152, 10, -2 }, { -9508, 10, -4 }, { 10287, 10, -4 }, { -17057, 10, -4 }, { -14151, 10, -4 }, { -10126, 10, -4 }, { 12113, 10, -4 }, { -9642, 10, -4 }, { -12762, 10, -4 }, { -9839, 10, -4 }, { 4657, 10, -4 }, { -12177, 10, -4 }, { -13454, 10, -4 }, { -24347, 10, -4 }, { 1683, 10, -3 }, { 5334, 10, -4 }, { -19479, 10, -4 }, { 19189, 10, -4 }, { -9351, 10, -4 }, { 20789, 10, -4 }, { 6681, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032C732700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 66255, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 97137, 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 { "10674148 151 18410009941210750666", "10906281 52 18188499089793628278", "10917259 69 18127698132613231896", "11135926 11 18335692798256940655", "11456790 92 18334007277713490208", "11475781 23 17704075101413258036", "11963148 33 9870933254731859760", "12013929 29 18340211890185672180", "12633257 1 16298682641720013107", "12788726 201 17345755158353408177", "13167372 99 18410852192275358020", "13782708 43 11891322162868474740", "13885169 86 18335424599050710493", "14202776 33 17844802792768875679", "14251764 75 18411985745803463577", "14394314 77 18269840831511187793", "14765038 42 18412550899075302573", "14790565 3 18335136548536676244", "14849402 71 18188496907333765148", "15183329 4 18411129260315215726", "15357212 105 17098077176358322228", "15475509 8 18335994095051067750", "15604295 49 17914045659048179528", "16110190 28 18410014338693188261", "16112460 7 18334861666045348636", "16992727 255 18272934920721932816", "20621476 66 18343304756174210559", "20691028 202 18343299241653104241", "21424621 283 18410293635630537922", "21756936 100 18272083907966076799", "21781055 127 18409729565909023080", "21796203 349 17099162118698090123", "23569914 152 17700720388621566924", "23569914 2 16768960244171877945", "24771293 8 18338226181118227900", "2838139 119 18130780204706306412", "38570 142 18410865330195675359", "397830 11 13045945750309186310", "437795 96 17823122433709870429", "4516262 110 18335129874453202951", "5104073 3 17895464951408459306", "5223283 242 17914075122085304862", "5385378 56 18261393295631088458", "57724786 102 18269553828599687343", "6328613 192 18412823598937604637", "636775 72 18052812839482514896", "7808743 9 18343861113690741463" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56402, 10, -2 }, { 2067, 10, -2 }, { 399, 10, -2 }, { 116, 10, -2 }, { 4, 10, 0 }, { 9, 10, -1 }, { -6, 10, -2 }, { 1737, 10, -2 }, { -317, 10, -2 }, { 16, 10, -2 }, { -13, 10, -2 }, { 83, 10, -2 }, { -9, 10, -2 }, { -26, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1241886, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3002, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 36, 82, 88, 22, 187, 134, 65, 109, 163, 162, 142, 204, 127, 93, 188, 171, 111, 213, 35, 7, 125, 86, 153, 60, 209, 147, 42, 207, 30, 52, 195, 75, 185, 210, 151, 215, 200, 91, 74, 70, 92, 2, 201, 102, 116, 6, 173, 108, 199, 119, 18, 87, 117, 100, 33, 178, 140, 15, 160, 158, 156, 110, 180, 63, 136, 148, 166, 137, 133, 54, 189, 79, 197, 105, 104, 205, 135, 149, 216, 27, 103, 190, 198, 81, 12, 192, 72, 120, 129, 141, 202, 19, 48, 61, 128, 57, 38, 157, 29, 76, 55, 13, 39, 89, 58, 206, 8, 96, 41, 101, 34, 182, 131, 62, 169, 50, 10, 107, 145, 80, 155, 16, 59, 28, 99, 24, 175, 114, 94, 26, 85, 164, 112, 9, 68, 11, 115, 144, 40, 124, 138, 90, 214, 179, 78, 77, 150, 211, 130, 181, 25, 143, 84, 172, 193, 83, 44, 31, 123, 196, 184, 95, 71, 45, 23, 208, 177, 161, 56, 32, 21, 217, 186, 152, 73, 118, 47, 43, 146, 121, 170, 46, 203, 20, 53, 159, 132, 126, 176, 37, 122, 212, 183, 113, 64, 191, 51, 3, 67, 194, 165, 167, 49, 97, 66, 4, 98, 154, 14, 69, 5, 106, 168, 174, 139 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.56", "10 0.03", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.04", "18 0.23", "19 0.41", "2 -0.68", "20 0.37", "21 0.18", "22 -0.33", "23 0.47", "24 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "37 0.4", "38 0.4", "39 0.15", "4 -0.68", "40 0.4", "43 0.4", "46 0.15", "47 0.27", "48 0.15", "49 0.15", "5 0.05", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.57", "8 -0.87", "9 -0.62" } }, { 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 { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 8 donor", "3 5 6 17 cation", "3 5 7 16 cation", "3 7 9 23 cation", "5 1 11 12 13 14 rings", "5 10 22 24 25 26 rings", "5 5 6 16 17 18 rings", "6 24 25 27 28 29 30 rings", "6 7 9 16 18 19 23 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }