PC-Compounds ::= { { id { id cid 60583561 }, 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 }, element { s, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 23, 13, 27, 30, 29, 31, 11, 12, 13, 16, 23, 8, 9, 11, 32, 10, 33, 34, 10, 35, 36, 37, 38, 39, 40, 14, 41, 42, 15, 17, 18, 16, 43, 44, 21, 19, 45, 20, 46, 22, 47, 22, 48, 49, 50, 24, 25, 26, 27, 51, 28, 52, 29, 29, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, single, 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, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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, 55, 56, 57, 58, 59 }, conformers { { x { { -22577, 10, -4 }, { 14429, 10, -4 }, { -50656, 10, -4 }, { -73818, 10, -4 }, { 32731, 10, -4 }, { -12435, 10, -4 }, { 45245, 10, -4 }, { 59364, 10, -4 }, { 51848, 10, -4 }, { 63195, 10, -4 }, { 38677, 10, -4 }, { 41467, 10, -4 }, { 19607, 10, -4 }, { 39895, 10, -4 }, { 1179, 10, -3 }, { -215, 10, -3 }, { 47848, 10, -4 }, { 30477, 10, -4 }, { 46384, 10, -4 }, { 29011, 10, -4 }, { -5699, 10, -4 }, { 36963, 10, -4 }, { -2366, 10, -3 }, { -36584, 10, -4 }, { -37449, 10, -4 }, { -48208, 10, -4 }, { -49937, 10, -4 }, { -60696, 10, -4 }, { -61562, 10, -4 }, { -38308, 10, -4 }, { -85193, 10, -4 }, { 38834, 10, -4 }, { 65028, 10, -4 }, { 60018, 10, -4 }, { 46164, 10, -4 }, { 55143, 10, -4 }, { 61476, 10, -4 }, { 73276, 10, -4 }, { 31096, 10, -4 }, { 45809, 10, -4 }, { 51925, 10, -4 }, { 38899, 10, -4 }, { 10798, 10, -4 }, { 17127, 10, -4 }, { 553, 10, -2 }, { 24239, 10, -4 }, { 52592, 10, -4 }, { 21685, 10, -4 }, { 582, 10, -4 }, { 35827, 10, -4 }, { -28139, 10, -4 }, { -48231, 10, -4 }, { -69295, 10, -4 }, { -32463, 10, -4 }, { -32598, 10, -4 }, { -40766, 10, -4 }, { -94075, 10, -4 }, { -85579, 10, -4 }, { -85739, 10, -4 } }, y { { 28931, 10, -4 }, { 2206, 10, -4 }, { -23435, 10, -4 }, { -8845, 10, -4 }, { 381, 10, -3 }, { 10622, 10, -4 }, { 22366, 10, -4 }, { 21011, 10, -4 }, { 29893, 10, -4 }, { 33612, 10, -4 }, { 925, 10, -3 }, { -4909, 10, -4 }, { 6728, 10, -4 }, { -1934, 10, -3 }, { 15972, 10, -4 }, { 18962, 10, -4 }, { -24784, 10, -4 }, { -27302, 10, -4 }, { -3819, 10, -3 }, { -40707, 10, -4 }, { 29439, 10, -4 }, { -46151, 10, -4 }, { 14918, 10, -4 }, { 8754, 10, -4 }, { -4516, 10, -4 }, { 16074, 10, -4 }, { -10467, 10, -4 }, { 10123, 10, -4 }, { -3147, 10, -4 }, { -30209, 10, -4 }, { -671, 10, -4 }, { 29074, 10, -4 }, { 12165, 10, -4 }, { 22019, 10, -4 }, { 38306, 10, -4 }, { 23511, 10, -4 }, { 42992, 10, -4 }, { 33701, 10, -4 }, { 10908, 10, -4 }, { 2135, 10, -4 }, { -1877, 10, -4 }, { -3722, 10, -4 }, { 1116, 10, -3 }, { 25433, 10, -4 }, { -18749, 10, -4 }, { -23229, 10, -4 }, { -42437, 10, -4 }, { -46909, 10, -4 }, { 37127, 10, -4 }, { -56591, 10, -4 }, { -9818, 10, -4 }, { 26502, 10, -4 }, { 1642, 10, -3 }, { -31137, 10, -4 }, { -25605, 10, -4 }, { -40381, 10, -4 }, { -68, 10, -2 }, { 2373, 10, -4 }, { 7867, 10, -4 } }, z { { -12941, 10, -4 }, { -16227, 10, -4 }, { 8863, 10, -4 }, { 4037, 10, -4 }, { -2087, 10, -4 }, { 2231, 10, -4 }, { 6284, 10, -4 }, { 213, 10, -4 }, { 18023, 10, -4 }, { 8249, 10, -4 }, { 1006, 10, -3 }, { -9907, 10, -4 }, { -5976, 10, -4 }, { -6071, 10, -4 }, { 3241, 10, -4 }, { -1704, 10, -4 }, { 4011, 10, -4 }, { -1259, 10, -3 }, { 7576, 10, -4 }, { -9024, 10, -4 }, { -9938, 10, -4 }, { 106, 10, -3 }, { -3096, 10, -4 }, { -1245, 10, -4 }, { 2965, 10, -4 }, { -3667, 10, -4 }, { 4752, 10, -4 }, { -1883, 10, -4 }, { 2328, 10, -4 }, { 11121, 10, -4 }, { 1343, 10, -4 }, { 398, 10, -4 }, { 3355, 10, -4 }, { -10652, 10, -4 }, { 22074, 10, -4 }, { 26309, 10, -4 }, { 2847, 10, -4 }, { 12463, 10, -4 }, { 17741, 10, -4 }, { 14338, 10, -4 }, { -9041, 10, -4 }, { -20511, 10, -4 }, { 13037, 10, -4 }, { 451, 10, -3 }, { 9117, 10, -4 }, { -20497, 10, -4 }, { 1541, 10, -3 }, { -14106, 10, -4 }, { -14211, 10, -4 }, { 3831, 10, -4 }, { 4676, 10, -4 }, { -6694, 10, -4 }, { -3895, 10, -4 }, { 1903, 10, -4 }, { 19256, 10, -4 }, { 14345, 10, -4 }, { 3202, 10, -4 }, { -9172, 10, -4 }, { 8183, 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 "039C6E8900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1017356, 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 { 40604, 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 18270680991638865304", "10169797 241 18340218427252185286", "10835480 77 18411975850152048981", "11070050 100 17773861160484342016", "11135926 11 18339909511465053204", "11443803 9 17459768106648467772", "117089 54 17766848221366506342", "11719270 70 18338236084864348020", "11828422 8 12397453822602174214", "11963148 33 18335977683543672818", "12730499 353 18342737438582544800", "13073987 5 18341897368554228097", "13533116 47 18411702045569320466", "14461889 52 18338230570062952424", "14565420 104 18058721542060838080", "14725015 67 18189895318641501459", "14747282 140 15093960515181712086", "14910302 57 18040996198643671005", "15419008 42 18043790044626230461", "16990366 60 18120650224636291058", "17492 89 18266175024776898964", "17909252 39 18337677404071346634", "18393751 57 18195230338787397328", "19315958 150 18411140256017068769", "19958102 18 18115020789325023077", "21049683 271 18337676292550321900", "21130935 74 18412267216838531091", "21703447 108 18263354807526753304", "22899556 10 18051679243452584408", "23559900 14 18189896418622381012", "23572383 38 18261114092755049595", "24771750 20 17535483835068326565", "3178227 256 18342167866179397744", "32027 91 18120085087599243767", "3383291 50 17968946417948268739", "4073 2 18338802320251167833", "4461854 278 17906186387869857650", "50009960 94 17897987063500205874", "5104073 3 18200877266617993505", "613672 6 17749399199487163625", "6703917 75 18267878353658473492", "7399639 24 18410002252766077932" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61424, 10, -2 }, { 1968, 10, -2 }, { 557, 10, -2 }, { 12, 10, -1 }, { 2556, 10, -2 }, { 473, 10, -2 }, { -4, 10, -2 }, { 132, 10, -2 }, { 487, 10, -2 }, { -1027, 10, -2 }, { 39, 10, -2 }, { -91, 10, -2 }, { -19, 10, -2 }, { 36, 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 { 1301335, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3477, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 159, 95, 208, 168, 115, 49, 125, 181, 186, 212, 92, 149, 47, 13, 121, 127, 3, 195, 117, 55, 189, 204, 179, 69, 197, 108, 114, 129, 7, 86, 81, 188, 143, 185, 163, 198, 103, 65, 68, 120, 184, 175, 80, 180, 156, 36, 38, 190, 154, 194, 59, 140, 172, 138, 94, 46, 54, 22, 109, 5, 141, 112, 118, 133, 20, 183, 119, 29, 77, 170, 74, 26, 130, 28, 158, 157, 43, 66, 139, 61, 85, 76, 39, 24, 14, 110, 67, 57, 173, 199, 153, 131, 205, 64, 107, 147, 78, 211, 27, 135, 144, 16, 201, 21, 56, 50, 8, 6, 123, 161, 84, 105, 32, 31, 142, 167, 191, 164, 17, 82, 97, 132, 11, 96, 71, 93, 193, 136, 75, 187, 40, 160, 174, 34, 30, 155, 91, 151, 146, 35, 134, 178, 196, 101, 25, 169, 177, 62, 145, 99, 148, 122, 88, 33, 202, 111, 10, 23, 126, 44, 79, 83, 100, 42, 58, 171, 18, 37, 2, 137, 166, 210, 207, 15, 128, 200, 90, 104, 152, 48, 182, 9, 106, 113, 162, 52, 192, 63, 19, 89, 73, 51, 70, 45, 98, 12, 60, 87, 4, 206, 72, 116, 203, 102, 176, 41, 53, 150, 209, 124, 165 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "11 0.3", "12 0.44", "13 0.57", "14 -0.14", "15 0.24", "16 0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.11", "22 -0.15", "23 0.33", "24 0.05", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 0.08", "3 -0.36", "30 0.28", "31 0.28", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57" } }, { 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 { 108, 10, -1 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "4 7 8 9 10 rings", "5 1 6 16 21 23 rings", "6 14 17 18 19 20 22 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 31, 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 1 } } }