PC-Compound ::= { id { id cid 5375154 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21 }, aid2 { 12, 15, 17, 20, 45, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 40, 17, 41, 16, 18, 17, 19, 20, 42, 21, 43, 21, 44 }, order { 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, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -19239, 10, -4 }, { -37769, 10, -4 }, { -56658, 10, -4 }, { 36287, 10, -4 }, { 50284, 10, -4 }, { 2562, 10, -3 }, { 6128, 10, -3 }, { 11637, 10, -4 }, { 75404, 10, -4 }, { 673, 10, -4 }, { 85827, 10, -4 }, { -13064, 10, -4 }, { 99642, 10, -4 }, { -18673, 10, -4 }, { -31929, 10, -4 }, { -38843, 10, -4 }, { -32303, 10, -4 }, { -3791, 10, -3 }, { -51753, 10, -4 }, { -50804, 10, -4 }, { -57708, 10, -4 }, { 3417, 10, -3 }, { 35924, 10, -4 }, { 50431, 10, -4 }, { 52576, 10, -4 }, { 25858, 10, -4 }, { 27832, 10, -4 }, { 58592, 10, -4 }, { 61421, 10, -4 }, { 11535, 10, -4 }, { 9453, 10, -4 }, { 78356, 10, -4 }, { 75219, 10, -4 }, { 1124, 10, -4 }, { 2751, 10, -4 }, { 82969, 10, -4 }, { 86186, 10, -4 }, { 102915, 10, -4 }, { 99675, 10, -4 }, { 106949, 10, -4 }, { -1355, 10, -3 }, { -32555, 10, -4 }, { -57278, 10, -4 }, { -67755, 10, -4 }, { -65547, 10, -4 } }, y { { -362, 10, -3 }, { 28517, 10, -4 }, { -31684, 10, -4 }, { 1933, 10, -4 }, { 1789, 10, -4 }, { 5075, 10, -4 }, { -2188, 10, -4 }, { 554, 10, -3 }, { -3338, 10, -4 }, { 8944, 10, -4 }, { -7937, 10, -4 }, { 8758, 10, -4 }, { -8988, 10, -4 }, { 1966, 10, -3 }, { -492, 10, -3 }, { 5653, 10, -4 }, { 18802, 10, -4 }, { -17488, 10, -4 }, { 3751, 10, -4 }, { -19428, 10, -4 }, { -8831, 10, -4 }, { -7821, 10, -4 }, { 9394, 10, -4 }, { -5242, 10, -4 }, { 11694, 10, -4 }, { -2524, 10, -4 }, { 14728, 10, -4 }, { -11841, 10, -4 }, { 5088, 10, -4 }, { 12949, 10, -4 }, { -4181, 10, -4 }, { 6394, 10, -4 }, { -10391, 10, -4 }, { 1922, 10, -4 }, { 1883, 10, -3 }, { -17696, 10, -4 }, { -879, 10, -4 }, { 695, 10, -4 }, { -16217, 10, -4 }, { -12284, 10, -4 }, { 29199, 10, -4 }, { -2576, 10, -3 }, { 11879, 10, -4 }, { -10255, 10, -4 }, { -31229, 10, -4 } }, z { { 7841, 10, -4 }, { -9023, 10, -4 }, { -324, 10, -4 }, { -1548, 10, -4 }, { 4627, 10, -4 }, { 8978, 10, -4 }, { -5268, 10, -4 }, { 2735, 10, -4 }, { 544, 10, -4 }, { 12857, 10, -4 }, { -965, 10, -3 }, { 7035, 10, -4 }, { -3368, 10, -4 }, { 1602, 10, -4 }, { 2784, 10, -4 }, { -3117, 10, -4 }, { -3989, 10, -4 }, { 3737, 10, -4 }, { -8098, 10, -4 }, { -1225, 10, -4 }, { -7129, 10, -4 }, { -6092, 10, -4 }, { -9575, 10, -4 }, { 13048, 10, -4 }, { 8743, 10, -4 }, { 1688, 10, -3 }, { 13689, 10, -4 }, { -975, 10, -3 }, { -13483, 10, -4 }, { -5362, 10, -4 }, { -1872, 10, -4 }, { 4658, 10, -4 }, { 8946, 10, -4 }, { 21281, 10, -4 }, { 17163, 10, -4 }, { -1374, 10, -3 }, { -18027, 10, -4 }, { 551, 10, -4 }, { 4852, 10, -4 }, { -1082, 10, -3 }, { 1121, 10, -4 }, { 8327, 10, -4 }, { -12724, 10, -4 }, { -11025, 10, -4 }, { -4248, 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 "005204B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 300123, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30474, 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 { "11135609 201 7853039190096014807", "11315181 36 18342179959990035016", "11524674 6 16702302381849811527", "12082328 90 18412261706284785660", "12091667 2 17822017484573544024", "12954195 1 18410851041303620961", "13288520 33 18412824698855589641", "13668630 136 18130793339755527790", "14729087 3 11602819112550015518", "15152005 1 17838333334913691751", "15183329 4 17167578281312399706", "15419008 91 18199728320750350312", "15461852 350 18408892828722274964", "15716309 27 15052012360518350480", "16992828 155 16735224895159266037", "17093844 174 15985105176088046561", "17870717 6 18410571786782368805", "18643901 69 18411983576876549727", "18681886 176 18408880763890387968", "19489759 90 18333732407536838184", "20281389 69 7925913677959157358", "21150785 3 18040999545003351782", "21267235 1 18262236733646604859", "21307412 95 18266728264411300719", "21623969 137 17132120134906993294", "22288116 15 17603591854352314394", "2297311 6 18409164442032229977", "23081809 10 17313098619436883152", "23198884 109 17385723595111502584", "23559900 14 18337663243432588585", "3004659 81 18333728044382796200", "312425 54 11887958748636746932", "335352 9 18335974308537745829", "3663271 9 11383830447003572236", "445580 160 18272369793510235966", "504843 32 14418428710576637264", "54039377 194 18041568035296293387", "5758199 1 12607401088633371820", "58083652 198 14836110049543086730", "59682541 35 17203604901115598290", "636775 8 18261681466435465618", "999808 66 17560804329503370494" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41456, 10, -2 }, { 2494, 10, -2 }, { 222, 10, -2 }, { 96, 10, -2 }, { 7055, 10, -2 }, { 38, 10, -2 }, { -4, 10, -2 }, { 1351, 10, -2 }, { 752, 10, -2 }, { -546, 10, -2 }, { 24, 10, -2 }, { 3, 10, -2 }, { -16, 10, -2 }, { 111, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 848919, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 263, 72, 13, 51, 219, 117, 259, 278, 101, 123, 44, 288, 228, 242, 261, 282, 136, 165, 112, 73, 162, 255, 284, 188, 24, 154, 293, 250, 179, 274, 30, 193, 71, 48, 256, 232, 291, 169, 80, 61, 64, 234, 251, 38, 264, 132, 87, 268, 31, 214, 142, 294, 267, 110, 37, 76, 102, 7, 52, 92, 233, 89, 47, 40, 163, 240, 192, 66, 290, 106, 53, 258, 216, 46, 93, 113, 14, 90, 43, 210, 96, 55, 3, 285, 144, 190, 237, 257, 119, 184, 159, 221, 121, 94, 35, 111, 23, 295, 160, 191, 57, 280, 266, 130, 172, 206, 56, 103, 42, 243, 69, 134, 270, 67, 181, 60, 185, 17, 139, 28, 260, 36, 249, 269, 275, 254, 220, 63, 204, 283, 29, 272, 129, 244, 276, 171, 212, 4, 148, 252, 41, 209, 180, 138, 238, 97, 109, 75, 45, 19, 203, 125, 18, 157, 10, 187, 145, 271, 15, 79, 265, 8, 168, 178, 2, 54, 5, 215, 147, 33, 247, 279, 137, 175, 115, 68, 176, 58, 59, 170, 50, 195, 95, 235, 9, 174, 201, 218, 230, 224, 114, 133, 164, 22, 287, 120, 161, 173, 155, 25, 84, 118, 273, 186, 245, 65, 199, 246, 189, 34, 49, 205, 217, 6, 183, 223, 86, 153, 149, 281, 211, 116, 253, 202, 11, 62, 151, 32, 292, 182, 128, 85, 39, 124, 231, 99, 213, 198, 262, 122, 140, 226, 83, 108, 222, 12, 20, 208, 229, 167, 74, 156, 166, 82, 289, 241, 177, 248, 127, 21, 77, 236, 78, 105, 70, 81, 227, 146, 91, 277, 131, 143, 27, 16, 207, 239, 98, 26, 141, 104, 150, 135, 197, 196, 126, 225, 286, 158, 200, 152, 88, 194, 100, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.16", "10 0.14", "12 -0.06", "14 -0.14", "15 0.08", "16 0.09", "17 0.47", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "3 -0.53", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.45" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 donor", "6 1 12 14 15 16 17 rings", "6 15 16 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 14 } }