PC-Compounds ::= { { id { id cid 2753 }, 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 }, element { 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 12, 16, 17, 25, 6, 12, 13, 20, 25, 50, 7, 8, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 11, 33, 34, 35, 36, 14, 37, 38, 39, 15, 40, 41, 16, 42, 43, 44, 45, 19, 21, 19, 20, 23, 46, 22, 22, 47, 48, 24, 49, 25, 51 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 35965, 10, -4 }, { -13342, 10, -4 }, { -86052, 10, -4 }, { 45597, 10, -4 }, { -65305, 10, -4 }, { 58985, 10, -4 }, { 6422, 10, -3 }, { 5944, 10, -3 }, { 78178, 10, -4 }, { 73411, 10, -4 }, { 78617, 10, -4 }, { 34855, 10, -4 }, { 44058, 10, -4 }, { 21349, 10, -4 }, { 9986, 10, -4 }, { -3414, 10, -4 }, { -26167, 10, -4 }, { -47918, 10, -4 }, { -3483, 10, -3 }, { -52132, 10, -4 }, { -30362, 10, -4 }, { -43405, 10, -4 }, { -57366, 10, -4 }, { -6985, 10, -3 }, { -74523, 10, -4 }, { 6557, 10, -3 }, { 64502, 10, -4 }, { 57659, 10, -4 }, { 52457, 10, -4 }, { 56358, 10, -4 }, { 81338, 10, -4 }, { 85337, 10, -4 }, { 80288, 10, -4 }, { 73239, 10, -4 }, { 72565, 10, -4 }, { 88896, 10, -4 }, { 33947, 10, -4 }, { 47197, 10, -4 }, { 50612, 10, -4 }, { 18782, 10, -4 }, { 22262, 10, -4 }, { 9067, 10, -4 }, { 12376, 10, -4 }, { -2805, 10, -4 }, { -5625, 10, -4 }, { -31354, 10, -4 }, { -23936, 10, -4 }, { -46656, 10, -4 }, { -54076, 10, -4 }, { -68132, 10, -4 }, { -76926, 10, -4 } }, y { { 8766, 10, -4 }, { 47, 10, -4 }, { 1514, 10, -4 }, { -10073, 10, -4 }, { -723, 10, -3 }, { -4733, 10, -4 }, { -1563, 10, -4 }, { 7615, 10, -4 }, { 4598, 10, -4 }, { 13749, 10, -4 }, { 16883, 10, -4 }, { -2733, 10, -4 }, { -23686, 10, -4 }, { -9807, 10, -4 }, { -1342, 10, -4 }, { -8609, 10, -4 }, { -174, 10, -3 }, { 734, 10, -3 }, { 9144, 10, -4 }, { -5413, 10, -4 }, { -1441, 10, -3 }, { -16294, 10, -4 }, { 18456, 10, -4 }, { 16503, 10, -4 }, { 302, 10, -3 }, { -12352, 10, -4 }, { -10735, 10, -4 }, { 5378, 10, -4 }, { 15374, 10, -4 }, { 4881, 10, -4 }, { 7354, 10, -4 }, { -2871, 10, -4 }, { 6801, 10, -4 }, { 22911, 10, -4 }, { 24888, 10, -4 }, { 20626, 10, -4 }, { -27675, 10, -4 }, { -23824, 10, -4 }, { -30274, 10, -4 }, { -12516, 10, -4 }, { -18914, 10, -4 }, { 8021, 10, -4 }, { 1715, 10, -4 }, { -17651, 10, -4 }, { -11395, 10, -4 }, { 18965, 10, -4 }, { -23142, 10, -4 }, { -26221, 10, -4 }, { 28327, 10, -4 }, { -16577, 10, -4 }, { 24696, 10, -4 } }, z { { 5402, 10, -4 }, { 12177, 10, -4 }, { -10824, 10, -4 }, { -4075, 10, -4 }, { -5968, 10, -4 }, { -4759, 10, -4 }, { 927, 10, -3 }, { -13798, 10, -4 }, { 8809, 10, -4 }, { -14234, 10, -4 }, { -236, 10, -4 }, { 1078, 10, -4 }, { -9146, 10, -4 }, { 1205, 10, -4 }, { 6929, 10, -4 }, { 6829, 10, -4 }, { 7686, 10, -4 }, { 2563, 10, -4 }, { 7126, 10, -4 }, { -1381, 10, -4 }, { 3765, 10, -4 }, { -798, 10, -4 }, { 1803, 10, -4 }, { -2592, 10, -4 }, { -6831, 10, -4 }, { -9156, 10, -4 }, { 15285, 10, -4 }, { 14626, 10, -4 }, { -10492, 10, -4 }, { -23967, 10, -4 }, { 18934, 10, -4 }, { 516, 10, -3 }, { -19212, 10, -4 }, { -20245, 10, -4 }, { 4195, 10, -4 }, { -875, 10, -4 }, { -8607, 10, -4 }, { -19634, 10, -4 }, { -3357, 10, -4 }, { -9101, 10, -4 }, { 7236, 10, -4 }, { 1273, 10, -4 }, { 17197, 10, -4 }, { 12996, 10, -4 }, { -3557, 10, -4 }, { 1024, 10, -3 }, { 4359, 10, -4 }, { -3792, 10, -4 }, { 4865, 10, -4 }, { -8775, 10, -4 }, { -319, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000AC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 620906, 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 { 35549, 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 11891339754891014734", "10076449 9 17917430956675714075", "10595046 47 18129947775593536642", "10835480 77 18410296921560003194", "11135609 127 18337106886913394924", "11315181 36 17846781815357410913", "11408170 132 18341058398226891452", "11646440 116 14273736266042671806", "11719270 70 18201999907341055238", "12082328 90 18343301440723209015", "12166972 35 10879989164570482778", "125118 31 18040157314543513188", "12616971 3 12901837155082307402", "13673619 4 11455891347523116554", "14118638 360 17632583712613229618", "14150023 24 15285350713737962761", "14251764 18 18259985980781605220", "14251764 46 18409165511478982707", "14344974 52 17749105622246966191", "15183329 4 18342742900926019952", "15348495 7 13479429317809129148", "15461852 350 18130786793824585335", "17093844 174 17530686524528543091", "1818759 1 14189574165737607221", "2026 5 13972864732035406756", "20281389 69 16732699441439893838", "20554085 129 18334846234929013802", "21095086 128 12895359897918181276", "21150785 3 17561081410396169128", "21267235 1 8862946082910571010", "21792934 111 14273732962722470863", "22224240 67 15140961764198739537", "23035841 295 10087640394546666840", "23081809 10 16845021104443694194", "23559900 14 18059847381557920689", "23576562 1 17986949845982375277", "246663 6 13110964236145316229", "249057 3 18201998867478265501", "33532 11 11527955538984050476", "335352 9 18271800226003468549", "34797466 226 15626222434120985048", "397638 26 13912323503678915376", "4073 2 18187370947318375434", "44555599 121 17967540086050859764", "45377200 153 14620503579909711117", "5937810 71 17988932128530905553", "5969126 39 14908184127596899003", "9953998 17 12251903694711092953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48692, 10, -2 }, { 2896, 10, -2 }, { 176, 10, -2 }, { 11, 10, -1 }, { 251, 10, -2 }, { 13, 10, -2 }, { 12, 10, -2 }, { -1096, 10, -2 }, { 699, 10, -2 }, { 3, 10, -1 }, { 31, 10, -2 }, { 1, 10, 0 }, { -9, 10, -2 }, { -22, 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 { 1021259, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 273, 10, 0 } } } } }, 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 { 1, 303, 40, 36, 178, 46, 66, 291, 91, 204, 104, 67, 10, 82, 5, 22, 47, 181, 110, 158, 300, 122, 319, 305, 254, 165, 93, 118, 144, 34, 100, 84, 75, 171, 86, 287, 207, 202, 59, 212, 249, 243, 280, 105, 142, 7, 48, 62, 145, 166, 296, 306, 63, 73, 124, 39, 23, 237, 68, 50, 55, 211, 214, 143, 265, 314, 147, 31, 276, 304, 71, 313, 201, 117, 25, 64, 260, 114, 43, 213, 137, 141, 250, 89, 11, 323, 53, 294, 325, 134, 76, 52, 42, 252, 235, 37, 174, 238, 61, 27, 175, 229, 16, 259, 139, 45, 14, 24, 225, 81, 310, 196, 54, 133, 194, 77, 253, 217, 179, 262, 94, 149, 101, 311, 230, 246, 164, 90, 328, 197, 190, 187, 247, 78, 87, 6, 191, 329, 130, 222, 268, 180, 3, 129, 72, 315, 85, 148, 302, 107, 177, 318, 74, 261, 307, 157, 273, 316, 95, 226, 234, 218, 198, 41, 136, 298, 244, 184, 270, 320, 103, 109, 278, 183, 292, 284, 69, 32, 125, 13, 4, 330, 258, 108, 182, 266, 70, 255, 170, 123, 264, 308, 272, 203, 30, 21, 2, 80, 150, 156, 206, 83, 221, 88, 51, 236, 120, 154, 317, 282, 227, 192, 219, 113, 290, 274, 112, 97, 193, 65, 233, 185, 223, 312, 248, 205, 324, 26, 60, 33, 92, 167, 8, 12, 275, 38, 99, 119, 189, 240, 98, 232, 288, 241, 29, 20, 279, 251, 239, 295, 140, 162, 176, 163, 309, 44, 159, 115, 79, 326, 200, 283, 127, 121, 168, 188, 111, 216, 289, 208, 301, 9, 102, 160, 96, 199, 186, 263, 172, 49, 285, 132, 277, 209, 19, 169, 58, 321, 293, 267, 17, 245, 28, 228, 153, 231, 126, 220, 286, 173, 57, 155, 161, 195, 269, 242, 151, 256, 56, 106, 131, 18, 224, 297, 210, 215, 322, 281, 35, 15, 116, 146, 257, 152, 135, 128, 138, 271, 327, 299 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.57", "12 0.57", "13 0.3", "14 0.06", "16 0.28", "17 0.08", "18 0.03", "19 -0.15", "2 -0.36", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.18", "24 -0.14", "25 0.62", "3 -0.57", "4 -0.66", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.37", "51 0.15", "6 0.3" } }, { 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 { 82, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 17 18 19 20 21 22 rings", "6 5 18 20 23 24 25 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 2 } } }