PC-Compound ::= { id { id cid 3567810 }, 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 }, element { o, o, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 26, 26, 26, 27, 27, 27 }, aid2 { 17, 24, 26, 25, 27, 24, 25, 17, 18, 49, 8, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 17, 42, 43, 16, 44, 45, 46, 47, 48, 19, 20, 21, 50, 22, 51, 23, 25, 23, 24, 52, 53, 54, 55, 56, 57, 58 }, order { double, single, 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, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 153, 10, -4 }, { 70875, 10, -4 }, { 3557, 10, -3 }, { 58796, 10, -4 }, { 55368, 10, -4 }, { 11962, 10, -4 }, { -63158, 10, -4 }, { -49794, 10, -4 }, { -7533, 10, -3 }, { -37629, 10, -4 }, { -88387, 10, -4 }, { -24561, 10, -4 }, { -100555, 10, -4 }, { -12166, 10, -4 }, { -11359, 10, -3 }, { -12572, 10, -3 }, { 64, 10, -3 }, { 25488, 10, -4 }, { 28602, 10, -4 }, { 35706, 10, -4 }, { 41934, 10, -4 }, { 49038, 10, -4 }, { 52152, 10, -4 }, { 59689, 10, -4 }, { 45182, 10, -4 }, { 8209, 10, -3 }, { 37646, 10, -4 }, { -63553, 10, -4 }, { -6363, 10, -3 }, { -49339, 10, -4 }, { -4938, 10, -3 }, { -74882, 10, -4 }, { -75064, 10, -4 }, { -38159, 10, -4 }, { -3777, 10, -3 }, { -88913, 10, -4 }, { -88528, 10, -4 }, { -24451, 10, -4 }, { -24242, 10, -4 }, { -99923, 10, -4 }, { -100524, 10, -4 }, { -12206, 10, -4 }, { -12124, 10, -4 }, { -114204, 10, -4 }, { -11377, 10, -3 }, { -134929, 10, -4 }, { -126013, 10, -4 }, { -125579, 10, -4 }, { 10533, 10, -4 }, { 21026, 10, -4 }, { 33241, 10, -4 }, { 62507, 10, -4 }, { 85543, 10, -4 }, { 794, 10, -2 }, { 90153, 10, -4 }, { 38065, 10, -4 }, { 4684, 10, -3 }, { 29195, 10, -4 } }, y { { 10259, 10, -4 }, { -16335, 10, -4 }, { 33529, 10, -4 }, { -32589, 10, -4 }, { 30643, 10, -4 }, { -10055, 10, -4 }, { -7436, 10, -4 }, { 42, 10, -4 }, { 183, 10, -3 }, { -9245, 10, -4 }, { -6151, 10, -4 }, { -1258, 10, -4 }, { 3085, 10, -4 }, { -1019, 10, -3 }, { -4894, 10, -4 }, { 4262, 10, -4 }, { -2012, 10, -4 }, { -5895, 10, -4 }, { 7693, 10, -4 }, { -15385, 10, -4 }, { 11793, 10, -4 }, { -11286, 10, -4 }, { 2304, 10, -4 }, { -21182, 10, -4 }, { 25961, 10, -4 }, { -25182, 10, -4 }, { 47693, 10, -4 }, { -14339, 10, -4 }, { -13583, 10, -4 }, { 6805, 10, -4 }, { 6334, 10, -4 }, { 7981, 10, -4 }, { 8669, 10, -4 }, { -15829, 10, -4 }, { -15656, 10, -4 }, { -12162, 10, -4 }, { -13127, 10, -4 }, { 5045, 10, -4 }, { 5549, 10, -4 }, { 9249, 10, -4 }, { 9925, 10, -4 }, { -16797, 10, -4 }, { -16447, 10, -4 }, { -11215, 10, -4 }, { -11553, 10, -4 }, { -1652, 10, -4 }, { 10823, 10, -4 }, { 10518, 10, -4 }, { -20129, 10, -4 }, { 15374, 10, -4 }, { -25974, 10, -4 }, { 5625, 10, -4 }, { -27987, 10, -4 }, { -34062, 10, -4 }, { -1991, 10, -3 }, { 51591, 10, -4 }, { 50074, 10, -4 }, { 52296, 10, -4 } }, z { { 79, 10, -3 }, { -5895, 10, -4 }, { -4262, 10, -4 }, { 5052, 10, -4 }, { 7123, 10, -4 }, { 685, 10, -4 }, { 374, 10, -4 }, { 94, 10, -4 }, { -88, 10, -4 }, { 293, 10, -4 }, { 84, 10, -4 }, { 708, 10, -4 }, { -713, 10, -4 }, { 588, 10, -4 }, { -88, 10, -3 }, { -1332, 10, -4 }, { 793, 10, -4 }, { 818, 10, -4 }, { 1267, 10, -4 }, { 506, 10, -4 }, { 1404, 10, -4 }, { 642, 10, -4 }, { 1091, 10, -4 }, { 32, 10, -3 }, { 1865, 10, -4 }, { -6856, 10, -4 }, { -4472, 10, -4 }, { -8145, 10, -4 }, { 945, 10, -3 }, { 8722, 10, -4 }, { -8884, 10, -4 }, { -9157, 10, -4 }, { 848, 10, -3 }, { 9046, 10, -4 }, { -8602, 10, -4 }, { 9242, 10, -4 }, { -8379, 10, -4 }, { 9693, 10, -4 }, { -7896, 10, -4 }, { -9763, 10, -4 }, { 7861, 10, -4 }, { 9334, 10, -4 }, { -8414, 10, -4 }, { 8055, 10, -4 }, { -9586, 10, -4 }, { -1455, 10, -4 }, { 7426, 10, -4 }, { -10314, 10, -4 }, { 466, 10, -4 }, { 1771, 10, -4 }, { 127, 10, -4 }, { 1299, 10, -4 }, { 3138, 10, -4 }, { -12651, 10, -4 }, { -12021, 10, -4 }, { 5741, 10, -4 }, { -99, 10, -2 }, { -9658, 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 "003670C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 543574, 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 { 30446, 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 { "10050765 1 18266459999999598538", "10411042 1 18264482881404797290", "11135609 127 18270958075992876584", "12089408 11 18059855087562861303", "13692115 27 18126850400958974866", "14251764 46 17561081385444452183", "15065858 18 10519990362608435329", "15510794 2 18261116288596641851", "15554971 5 17775289357669811769", "15840311 113 18335702775872255293", "16120349 18 18410290342139655973", "20771845 171 17346331405135122813", "21057603 43 17847058875698792634", "21267235 1 18340771455719863238", "21315763 28 18412263918113659025", "21362267 2 18335405912819800053", "21792934 111 18272363179012336329", "22899556 56 14978280068801618306", "232437 2 18411700972972676319", "23559900 14 18336545010638013530", "335352 9 18411143520060481414", "33684 2 17917710181084487871", "4073 2 18115027548876163874", "439807 62 18272932726468177241", "4625314 4 18410574007708040703", "58083652 198 18342466945678559145", "59521099 67 18202001036706653024", "67123 10 18412262853642413903", "9663363 56 18410854340181479882" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 52132, 10, -2 }, { 3748, 10, -2 }, { 358, 10, -2 }, { 66, 10, -2 }, { 13523, 10, -2 }, { 464, 10, -2 }, { 1, 10, -2 }, { -831, 10, -2 }, { 277, 10, -2 }, { -1356, 10, -2 }, { 31, 10, -2 }, { -32, 10, -2 }, { 1, 10, -2 }, { 48, 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 { 1039019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3088, 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, 119, 52, 18, 96, 36, 66, 48, 97, 63, 124, 112, 126, 59, 9, 92, 101, 69, 56, 104, 79, 42, 87, 20, 12, 85, 77, 125, 54, 10, 118, 122, 30, 51, 120, 25, 65, 90, 81, 88, 61, 22, 128, 123, 108, 57, 28, 45, 83, 19, 99, 60, 50, 49, 106, 27, 114, 67, 116, 33, 94, 41, 86, 44, 89, 70, 35, 127, 6, 111, 16, 38, 72, 84, 98, 15, 55, 115, 105, 121, 39, 113, 68, 117, 93, 75, 31, 74, 76, 17, 21, 100, 8, 43, 32, 110, 24, 107, 91, 11, 80, 7, 4, 5, 62, 29, 13, 82, 73, 34, 103, 37, 53, 58, 47, 109, 95, 78, 23, 40, 14, 102, 64, 2, 46, 71, 26, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.57", "14 0.06", "17 0.57", "18 0.12", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.09", "22 0.09", "23 -0.15", "24 0.63", "25 0.63", "26 0.28", "27 0.28", "3 -0.43", "4 -0.57", "49 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.55" } }, { 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 { 15, 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 16 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 27, 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 } }