PC-Compound ::= { id { id cid 4672366 }, 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, 60, 61, 62, 63 }, element { s, f, o, o, n, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 20, 25, 29, 15, 23, 8, 11, 13, 12, 15, 47, 17, 21, 23, 9, 12, 36, 10, 37, 38, 11, 39, 40, 41, 42, 43, 44, 14, 45, 46, 48, 49, 50, 16, 18, 19, 18, 20, 51, 22, 52, 22, 26, 53, 54, 55, 24, 25, 27, 28, 29, 30, 31, 56, 32, 57, 33, 34, 58, 32, 59, 60, 35, 61, 35, 62, 63 }, order { single, single, single, double, 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, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 36, parity any, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -37937, 10, -4 }, { 11857, 10, -4 }, { 22347, 10, -4 }, { -42925, 10, -4 }, { 62239, 10, -4 }, { 24626, 10, -4 }, { -23471, 10, -4 }, { 48362, 10, -4 }, { 46739, 10, -4 }, { 60833, 10, -4 }, { 69845, 10, -4 }, { 38155, 10, -4 }, { 67531, 10, -4 }, { 82092, 10, -4 }, { 17504, 10, -4 }, { 405, 10, -3 }, { -16498, 10, -4 }, { -3353, 10, -4 }, { -1442, 10, -4 }, { -21873, 10, -4 }, { -1531, 10, -3 }, { -14311, 10, -4 }, { -37241, 10, -4 }, { -45715, 10, -4 }, { -47356, 10, -4 }, { -8516, 10, -4 }, { -53094, 10, -4 }, { -56321, 10, -4 }, { 4873, 10, -4 }, { -15768, 10, -4 }, { -61939, 10, -4 }, { -63568, 10, -4 }, { 11138, 10, -4 }, { -9502, 10, -4 }, { 3951, 10, -4 }, { 47174, 10, -4 }, { 40172, 10, -4 }, { 42512, 10, -4 }, { 63464, 10, -4 }, { 6166, 10, -3 }, { 71481, 10, -4 }, { 79524, 10, -4 }, { 39117, 10, -4 }, { 39521, 10, -4 }, { 6649, 10, -3 }, { 61906, 10, -4 }, { 20606, 10, -4 }, { 8533, 10, -3 }, { 83666, 10, -4 }, { 8868, 10, -3 }, { 851, 10, -4 }, { 4139, 10, -4 }, { -21563, 10, -4 }, { -8366, 10, -4 }, { -18353, 10, -4 }, { -52045, 10, -4 }, { -57718, 10, -4 }, { -2629, 10, -3 }, { -67603, 10, -4 }, { -70477, 10, -4 }, { 21615, 10, -4 }, { -15107, 10, -4 }, { 8828, 10, -4 } }, y { { 2868, 10, -4 }, { -24031, 10, -4 }, { 29905, 10, -4 }, { -15257, 10, -4 }, { 8171, 10, -4 }, { 10229, 10, -4 }, { -6434, 10, -4 }, { 698, 10, -3 }, { -8118, 10, -4 }, { -13413, 10, -4 }, { -1194, 10, -4 }, { 12581, 10, -4 }, { 21718, 10, -4 }, { 22307, 10, -4 }, { 19156, 10, -4 }, { 15239, 10, -4 }, { 2771, 10, -4 }, { 6623, 10, -4 }, { 20081, 10, -4 }, { 764, 10, -3 }, { -16586, 10, -4 }, { 16255, 10, -4 }, { -6372, 10, -4 }, { 525, 10, -3 }, { 9792, 10, -4 }, { -25754, 10, -4 }, { 11079, 10, -4 }, { 20234, 10, -4 }, { -28966, 10, -4 }, { -30867, 10, -4 }, { 2152, 10, -3 }, { 26081, 10, -4 }, { -37462, 10, -4 }, { -39364, 10, -4 }, { -42661, 10, -4 }, { 11822, 10, -4 }, { -10382, 10, -4 }, { -12997, 10, -4 }, { -2062, 10, -3 }, { -18502, 10, -4 }, { 2727, 10, -4 }, { -3868, 10, -4 }, { 7851, 10, -4 }, { 23362, 10, -4 }, { 25727, 10, -4 }, { 28349, 10, -4 }, { 1239, 10, -4 }, { 32752, 10, -4 }, { 1776, 10, -3 }, { 17381, 10, -4 }, { 3528, 10, -4 }, { 26733, 10, -4 }, { -22917, 10, -4 }, { -11758, 10, -4 }, { 20032, 10, -4 }, { 756, 10, -3 }, { 23991, 10, -4 }, { -28565, 10, -4 }, { 26043, 10, -4 }, { 34195, 10, -4 }, { -40019, 10, -4 }, { -43439, 10, -4 }, { -4928, 10, -3 } }, z { { 19644, 10, -4 }, { -16231, 10, -4 }, { 6181, 10, -4 }, { -16649, 10, -4 }, { -5238, 10, -4 }, { -5874, 10, -4 }, { -7251, 10, -4 }, { -553, 10, -4 }, { 1328, 10, -4 }, { 3739, 10, -4 }, { 3073, 10, -4 }, { -10379, 10, -4 }, { -4234, 10, -4 }, { -8366, 10, -4 }, { 2218, 10, -4 }, { 6117, 10, -4 }, { 134, 10, -3 }, { -2006, 10, -4 }, { 17901, 10, -4 }, { 1342, 10, -3 }, { -13995, 10, -4 }, { 21574, 10, -4 }, { -10238, 10, -4 }, { -6789, 10, -4 }, { 6314, 10, -4 }, { -4172, 10, -4 }, { -1719, 10, -3 }, { 8922, 10, -4 }, { -5911, 10, -4 }, { 6501, 10, -4 }, { -14522, 10, -4 }, { -1469, 10, -4 }, { 3206, 10, -4 }, { 15619, 10, -4 }, { 13972, 10, -4 }, { 9249, 10, -4 }, { 9802, 10, -4 }, { -7541, 10, -4 }, { -4094, 10, -4 }, { 13396, 10, -4 }, { 13195, 10, -4 }, { -1284, 10, -4 }, { -2022, 10, -3 }, { -11723, 10, -4 }, { 5927, 10, -4 }, { -10902, 10, -4 }, { -8305, 10, -4 }, { -9025, 10, -4 }, { -18208, 10, -4 }, { -1146, 10, -4 }, { -11514, 10, -4 }, { 24433, 10, -4 }, { -2041, 10, -3 }, { -20942, 10, -4 }, { 30945, 10, -4 }, { -27425, 10, -4 }, { 19034, 10, -4 }, { 7886, 10, -4 }, { -22609, 10, -4 }, { 63, 10, -3 }, { 1924, 10, -4 }, { 23982, 10, -4 }, { 21067, 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 "00474B6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1083417, 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 { 4569, 10, -2 } }, { 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 18341894070552146893", "10906281 52 18201453475419696268", "11007060 377 18268145533886030296", "11135609 187 18412259541231014408", "11578080 2 17751667389528624257", "12597179 24 17968100785683595355", "12660671 118 18053380994751728198", "12788726 201 17988932162963963928", "133893 2 17903597914792301807", "13947920 75 16773508893926797557", "14394314 77 18412827980147859152", "14840074 17 18335702724163666936", "15001296 14 18333728010355770122", "15183329 4 18413383228823946588", "15420108 30 17197717908700275409", "15439362 3 18117272559164068741", "16112460 7 18341898485240210096", "16628084 112 18265613187183097072", "20511986 3 17988066803814546293", "22440779 20 17102024495325171834", "23559900 14 17703219736816827968", "3298306 158 18410292489127198107", "3383291 50 18059011825514591886", "4015057 19 17203047516190060344", "4058900 60 18262239919705113073", "4073 2 18194963174757300216", "504579 68 18341062878400358516", "5265222 85 18336263526407106508", "563151 97 18267875977391520297", "6371380 46 18412820309330844256", "7226269 152 18131356314434670297" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69018, 10, -2 }, { 1695, 10, -2 }, { 463, 10, -2 }, { 17, 10, -1 }, { 2253, 10, -2 }, { 537, 10, -2 }, { -29, 10, -2 }, { -1606, 10, -2 }, { 485, 10, -2 }, { 44, 10, -2 }, { -103, 10, -2 }, { -203, 10, -2 }, { 0, 10, 0 }, { -72, 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 { 1491639, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3819, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 66, 256, 165, 14, 502, 70, 11, 141, 18, 371, 31, 505, 437, 44, 188, 53, 214, 223, 61, 475, 352, 434, 254, 327, 395, 58, 310, 35, 401, 288, 42, 313, 312, 373, 54, 68, 369, 345, 3, 72, 293, 291, 15, 105, 101, 36, 455, 474, 46, 183, 48, 442, 452, 461, 255, 60, 193, 350, 143, 497, 284, 509, 108, 251, 62, 12, 85, 318, 63, 353, 184, 4, 276, 309, 153, 2, 37, 271, 427, 150, 364, 51, 211, 124, 465, 204, 439, 10, 71, 408, 139, 456, 123, 9, 279, 26, 106, 76, 202, 113, 90, 292, 120, 391, 328, 41, 19, 114, 349, 462, 29, 134, 21, 396, 142, 88, 152, 20, 360, 321, 377, 43, 23, 147, 420, 226, 32, 166, 187, 258, 81, 45, 482, 30, 397, 498, 324, 6, 127, 471, 78, 376, 362, 122, 13, 73, 118, 173, 379, 115, 171, 8, 185, 216, 7, 415, 273, 104, 280, 24, 451, 178, 97, 522, 87, 132, 49, 86, 206, 199, 17, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "44", "1 -0.2", "11 0.27", "12 0.3", "13 0.27", "15 0.54", "16 0.09", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.1", "21 0.44", "22 -0.15", "23 0.54", "24 0.09", "25 0.1", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.57", "47 0.37", "5 -0.81", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.48", "8 0.27" } }, { 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 { 84, 10, -1 } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 5 8 9 10 11 rings", "6 16 17 18 19 20 22 rings", "6 24 25 27 28 31 32 rings", "6 26 29 30 33 34 35 rings", "7 1 7 17 20 23 24 25 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }