PC-Compounds ::= { { id { id cid 135728 }, 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, o, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 24, 25, 26, 27, 29, 29, 30, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 13, 28, 20, 22, 15, 50, 25, 51, 27, 52, 22, 31, 53, 28, 34, 54, 34, 12, 15, 22, 14, 24, 14, 17, 35, 17, 19, 27, 28, 36, 21, 23, 30, 29, 33, 23, 26, 25, 34, 37, 38, 39, 40, 26, 41, 32, 31, 42, 43, 44, 45, 32, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { 35977, 10, -4 }, { -25513, 10, -4 }, { -525, 10, -3 }, { -66673, 10, -4 }, { 56284, 10, -4 }, { -26487, 10, -4 }, { 97443, 10, -4 }, { 34953, 10, -4 }, { -86409, 10, -4 }, { -88972, 10, -4 }, { -5256, 10, -4 }, { 1506, 10, -4 }, { 22372, 10, -4 }, { 15447, 10, -4 }, { 141, 10, -3 }, { 56207, 10, -4 }, { 15353, 10, -4 }, { -60022, 10, -4 }, { 62934, 10, -4 }, { -39119, 10, -4 }, { -67006, 10, -4 }, { -20098, 10, -4 }, { -46079, 10, -4 }, { -564, 10, -3 }, { -60048, 10, -4 }, { -46103, 10, -4 }, { 62909, 10, -4 }, { 41365, 10, -4 }, { 76876, 10, -4 }, { -67208, 10, -4 }, { 83837, 10, -4 }, { 76854, 10, -4 }, { 55748, 10, -4 }, { -81591, 10, -4 }, { 21021, 10, -4 }, { 20752, 10, -4 }, { -40533, 10, -4 }, { -11835, 10, -4 }, { -11965, 10, -4 }, { 1335, 10, -4 }, { -40675, 10, -4 }, { 82426, 10, -4 }, { -73086, 10, -4 }, { -73839, 10, -4 }, { -60264, 10, -4 }, { 82223, 10, -4 }, { 49446, 10, -4 }, { 62697, 10, -4 }, { 49524, 10, -4 }, { -14843, 10, -4 }, { -76271, 10, -4 }, { 46686, 10, -4 }, { 100585, 10, -4 }, { -96218, 10, -4 } }, y { { 123, 10, -4 }, { -17, 10, -4 }, { -23694, 10, -4 }, { 23905, 10, -4 }, { 23885, 10, -4 }, { 418, 10, -4 }, { -7, 10, -3 }, { -41, 10, -4 }, { -336, 10, -4 }, { 215, 10, -4 }, { 305, 10, -4 }, { 12353, 10, -4 }, { 183, 10, -4 }, { 12292, 10, -4 }, { -11806, 10, -4 }, { -115, 10, -4 }, { -11866, 10, -4 }, { -12152, 10, -4 }, { -12187, 10, -4 }, { -4, 10, -3 }, { -88, 10, -4 }, { 299, 10, -4 }, { -1213, 10, -3 }, { 25472, 10, -4 }, { 12001, 10, -4 }, { 12025, 10, -4 }, { 11974, 10, -4 }, { -61, 10, -4 }, { -12172, 10, -4 }, { -2525, 10, -3 }, { -86, 10, -4 }, { 11988, 10, -4 }, { -25284, 10, -4 }, { -43, 10, -4 }, { 21626, 10, -4 }, { -21303, 10, -4 }, { -21476, 10, -4 }, { 26452, 10, -4 }, { 26416, 10, -4 }, { 3392, 10, -3 }, { 21446, 10, -4 }, { -21522, 10, -4 }, { -26496, 10, -4 }, { -2591, 10, -3 }, { -33704, 10, -4 }, { 21442, 10, -4 }, { -26313, 10, -4 }, { -33752, 10, -4 }, { -26139, 10, -4 }, { -22221, 10, -4 }, { 22471, 10, -4 }, { 22443, 10, -4 }, { 9134, 10, -4 }, { -316, 10, -4 } }, z { { -8052, 10, -4 }, { 3223, 10, -4 }, { -951, 10, -3 }, { 487, 10, -3 }, { 4452, 10, -4 }, { -20063, 10, -4 }, { 3355, 10, -4 }, { 15235, 10, -4 }, { 17411, 10, -4 }, { -5167, 10, -4 }, { -9218, 10, -4 }, { -8878, 10, -4 }, { -8438, 10, -4 }, { -8484, 10, -4 }, { -9181, 10, -4 }, { 4436, 10, -4 }, { -8787, 10, -4 }, { 3837, 10, -4 }, { 4249, 10, -4 }, { 358, 10, -3 }, { 4308, 10, -4 }, { -9649, 10, -4 }, { 3472, 10, -4 }, { -8914, 10, -4 }, { 4418, 10, -4 }, { 4053, 10, -4 }, { 4274, 10, -4 }, { 4835, 10, -4 }, { 3883, 10, -4 }, { 3706, 10, -4 }, { 3713, 10, -4 }, { 3908, 10, -4 }, { 442, 10, -3 }, { 4702, 10, -4 }, { -8212, 10, -4 }, { -8752, 10, -4 }, { 3108, 10, -4 }, { -1789, 10, -3 }, { -26, 10, -4 }, { -8858, 10, -4 }, { 4139, 10, -4 }, { 3725, 10, -4 }, { 1286, 10, -3 }, { -4983, 10, -4 }, { 3126, 10, -4 }, { 3775, 10, -4 }, { -4474, 10, -4 }, { 4486, 10, -4 }, { 13389, 10, -4 }, { -9698, 10, -4 }, { 5095, 10, -4 }, { 4637, 10, -4 }, { 3283, 10, -4 }, { 17599, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0002123000000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1292614, 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 { 60955, 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 18060138743153876167", "10165383 225 17846778512348406726", "10299344 5 18259985981219240882", "10625338 86 16343703214133110904", "106641 1 18408886248083381800", "10670039 82 10303821960713187659", "10674148 151 15213017146708798765", "11135609 127 9367049062134116874", "12013929 2 18411136892265975908", "12013929 94 18336269058346030994", "12596602 18 18410855468739286992", "12643181 29 16081092597317395987", "12741549 16 17749389265608156101", "13540713 4 18051976918059186444", "13540713 5 18050849119723967020", "13673619 4 16008746918000059220", "13811026 1 18408602548055233597", "14118638 360 15338849615997227826", "14150022 121 18201442428690932737", "14251764 18 18335423477873991421", "14394314 77 18260267413156965113", "14849402 71 18268993257346524160", "15131766 46 17770770523467447240", "15247644 1 15936130767791961307", "15301273 46 18411419496840262438", "15461852 350 17418086642571488949", "1577012 14 17632568371322292846", "15840311 113 18411983598905715996", "15849732 13 18410855477376655004", "18335252 98 17894629232819965546", "18603816 31 15647340788368269123", "19841028 212 16588295043573416378", "20105231 36 18335985282205891910", "21130935 74 18408605846464140098", "21150785 3 9007059067303901844", "21267235 1 18334856105217331892", "21792934 111 18334571347809999564", "22224240 67 18413388743851773615", "23559900 14 14129638712416679479", "23576562 1 11023239036788745275", "24771293 8 18201725037770325213", "249057 3 13479139016147020098", "2838139 119 14980236249266268656", "3383291 50 17385733529825020843", "4325135 7 11314026868897999426", "5219985 9 16805602577247462668", "5283156 175 11458422427880070698", "54039377 194 11530488831375886257", "6691757 9 16702302395410057079", "9953998 17 18410295818222867499", "9962374 69 15936415592859147998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64101, 10, -2 }, { 2975, 10, -2 }, { 216, 10, -2 }, { 115, 10, -2 }, { 187, 10, -2 }, { 9, 10, -2 }, { 15, 10, -2 }, { 197, 10, -2 }, { -1154, 10, -2 }, { -16, 10, -2 }, { 4, 10, -2 }, { -61, 10, -2 }, { -3, 10, -2 }, { -2, 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 { 1409811, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3435, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 325, 251, 275, 258, 118, 253, 288, 102, 57, 152, 259, 254, 150, 299, 232, 265, 276, 314, 149, 19, 282, 243, 191, 171, 271, 170, 328, 203, 260, 221, 241, 212, 157, 100, 40, 190, 285, 201, 313, 77, 81, 296, 69, 286, 227, 223, 111, 315, 202, 73, 234, 244, 312, 126, 220, 311, 247, 229, 196, 119, 249, 103, 124, 263, 240, 309, 172, 195, 192, 323, 295, 198, 17, 268, 269, 123, 298, 140, 208, 250, 6, 305, 158, 215, 297, 101, 155, 78, 18, 272, 96, 183, 280, 256, 91, 159, 217, 109, 35, 326, 144, 160, 291, 146, 95, 230, 114, 284, 127, 99, 303, 270, 209, 108, 222, 174, 56, 110, 66, 175, 76, 122, 104, 169, 218, 65, 186, 199, 178, 257, 179, 301, 245, 147, 322, 318, 23, 59, 93, 300, 228, 88, 72, 252, 121, 273, 187, 293, 266, 131, 138, 189, 87, 197, 48, 164, 304, 204, 74, 156, 98, 205, 129, 289, 27, 214, 321, 213, 75, 200, 264, 7, 182, 319, 168, 219, 184, 11, 177, 67, 68, 277, 51, 236, 324, 90, 161, 176, 163, 142, 25, 151, 137, 267, 83, 279, 9, 308, 173, 128, 89, 188, 26, 15, 261, 64, 246, 207, 317, 143, 53, 113, 139, 194, 181, 80, 216, 274, 262, 135, 320, 239, 306, 49, 24, 148, 166, 46, 14, 316, 43, 226, 154, 132, 233, 10, 141, 327, 28, 180, 248, 37, 12, 133, 278, 125, 281, 193, 287, 237, 116, 145, 224, 134, 283, 235, 62, 307, 3, 22, 36, 105, 225, 238, 92, 32, 31, 34, 130, 292, 310, 86, 42, 44, 107, 13, 115, 112, 210, 136, 60, 8, 162, 2, 242, 39, 165, 85, 45, 82, 20, 4, 294, 54, 94, 302, 211, 63, 21, 97, 84, 206, 117, 47, 70, 255, 106, 167, 231, 52, 153, 29, 61, 71, 16, 1, 79, 290, 50, 55, 120, 30, 58, 185, 33, 41, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.23", "10 -0.57", "11 0.09", "12 -0.14", "13 0.08", "14 -0.15", "15 0.08", "16 0.09", "17 -0.15", "18 -0.14", "19 -0.14", "2 -0.23", "20 0.08", "21 0.09", "22 0.63", "23 -0.15", "24 0.14", "25 0.08", "26 -0.15", "27 0.08", "28 0.63", "29 -0.15", "3 -0.53", "30 0.14", "31 0.08", "32 -0.15", "33 0.14", "34 0.63", "35 0.15", "36 0.15", "37 0.15", "4 -0.53", "41 0.15", "42 0.15", "46 0.15", "5 -0.53", "50 0.45", "51 0.45", "52 0.45", "53 0.45", "54 0.5", "6 -0.57", "7 -0.53", "8 -0.57", "9 -0.65" } }, { 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 { "12", "1 10 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "3 9 10 34 anion", "6 11 12 13 14 15 17 rings", "6 16 19 27 29 31 32 rings", "6 18 20 21 23 25 26 rings" } } }, count { heavy-atom 34, 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 994 } } }