PC-Compound ::= { id { id cid 53347967 }, 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, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 19, 26, 29, 27, 30, 11, 16, 40, 17, 19, 20, 8, 9, 21, 22, 10, 22, 12, 13, 31, 14, 32, 33, 15, 34, 35, 15, 36, 37, 38, 39, 17, 18, 41, 42, 43, 44, 21, 45, 46, 47, 48, 49, 23, 24, 25, 26, 50, 28, 51, 27, 28, 52, 53, 54, 55, 56, 57, 58 }, order { double, double, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 6, top 16, bottom 18, below 41, 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 }, conformers { { x { { -61656, 10, -4 }, { -16822, 10, -4 }, { 473, 10, -2 }, { 70229, 10, -4 }, { -40538, 10, -4 }, { -36136, 10, -4 }, { 862, 10, -4 }, { 9266, 10, -4 }, { 6383, 10, -4 }, { 19317, 10, -4 }, { -44382, 10, -4 }, { -3285, 10, -3 }, { -4765, 10, -3 }, { -24535, 10, -4 }, { -34139, 10, -4 }, { -49623, 10, -4 }, { -42903, 10, -4 }, { -53084, 10, -4 }, { -22228, 10, -4 }, { -44668, 10, -4 }, { -13951, 10, -4 }, { 2071, 10, -3 }, { 33399, 10, -4 }, { 34244, 10, -4 }, { 4491, 10, -3 }, { 46598, 10, -4 }, { 58109, 10, -4 }, { 57265, 10, -4 }, { 35074, 10, -4 }, { 81499, 10, -4 }, { -52973, 10, -4 }, { -36744, 10, -4 }, { -26919, 10, -4 }, { -53088, 10, -4 }, { -53802, 10, -4 }, { -19824, 10, -4 }, { -16512, 10, -4 }, { -30505, 10, -4 }, { -34928, 10, -4 }, { -30864, 10, -4 }, { -35894, 10, -4 }, { -48405, 10, -4 }, { -5738, 10, -3 }, { -61458, 10, -4 }, { -51287, 10, -4 }, { -38681, 10, -4 }, { -50584, 10, -4 }, { -16631, 10, -4 }, { -15043, 10, -4 }, { 25094, 10, -4 }, { 44558, 10, -4 }, { 65775, 10, -4 }, { 37504, 10, -4 }, { 28051, 10, -4 }, { 30666, 10, -4 }, { 90281, 10, -4 }, { 83273, 10, -4 }, { 80659, 10, -4 } }, y { { 1573, 10, -4 }, { -19413, 10, -4 }, { 25592, 10, -4 }, { 10986, 10, -4 }, { 1013, 10, -3 }, { -15925, 10, -4 }, { -18759, 10, -4 }, { -8325, 10, -4 }, { -30658, 10, -4 }, { -28066, 10, -4 }, { 24014, 10, -4 }, { 33223, 10, -4 }, { 28358, 10, -4 }, { 34383, 10, -4 }, { 31675, 10, -4 }, { -74, 10, -4 }, { -13726, 10, -4 }, { -24674, 10, -4 }, { -17649, 10, -4 }, { -16251, 10, -4 }, { -17203, 10, -4 }, { -14649, 10, -4 }, { -8042, 10, -4 }, { 5718, 10, -4 }, { -15373, 10, -4 }, { 12148, 10, -4 }, { 4818, 10, -4 }, { -8943, 10, -4 }, { 32344, 10, -4 }, { 277, 10, -3 }, { 25551, 10, -4 }, { 43124, 10, -4 }, { 2954, 10, -3 }, { 20788, 10, -4 }, { 37438, 10, -4 }, { 4423, 10, -3 }, { 26911, 10, -4 }, { 23211, 10, -4 }, { 40286, 10, -4 }, { 7721, 10, -4 }, { -13455, 10, -4 }, { -3457, 10, -3 }, { -23436, 10, -4 }, { -2459, 10, -3 }, { -7564, 10, -4 }, { -1623, 10, -3 }, { -25446, 10, -4 }, { -25449, 10, -4 }, { -7564, 10, -4 }, { 11094, 10, -4 }, { -26107, 10, -4 }, { -15266, 10, -4 }, { 42934, 10, -4 }, { 31777, 10, -4 }, { 28874, 10, -4 }, { 9306, 10, -4 }, { -4665, 10, -4 }, { -1767, 10, -4 } }, z { { -9173, 10, -4 }, { 17313, 10, -4 }, { -438, 10, -3 }, { 1379, 10, -4 }, { -4764, 10, -4 }, { 4616, 10, -4 }, { -3981, 10, -4 }, { -4443, 10, -4 }, { -1233, 10, -4 }, { 253, 10, -4 }, { -4121, 10, -4 }, { -7897, 10, -4 }, { 10117, 10, -4 }, { 4848, 10, -4 }, { 16433, 10, -4 }, { -7271, 10, -4 }, { -7895, 10, -4 }, { -1068, 10, -3 }, { 6359, 10, -4 }, { 16547, 10, -4 }, { -6401, 10, -4 }, { -1726, 10, -4 }, { -932, 10, -4 }, { -3054, 10, -4 }, { 1957, 10, -4 }, { -2288, 10, -4 }, { 6, 10, -2 }, { 272, 10, -3 }, { -7278, 10, -4 }, { 4375, 10, -4 }, { -1074, 10, -3 }, { -10571, 10, -4 }, { -16329, 10, -4 }, { 15857, 10, -4 }, { 9871, 10, -4 }, { 5669, 10, -4 }, { 4859, 10, -4 }, { 22374, 10, -4 }, { 23147, 10, -4 }, { -2833, 10, -4 }, { -16274, 10, -4 }, { -10247, 10, -4 }, { -20687, 10, -4 }, { -3618, 10, -4 }, { 16877, 10, -4 }, { 25699, 10, -4 }, { 16472, 10, -4 }, { -13077, 10, -4 }, { -11455, 10, -4 }, { -5277, 10, -4 }, { 3656, 10, -4 }, { 5003, 10, -4 }, { -8648, 10, -4 }, { 111, 10, -3 }, { -16686, 10, -4 }, { 4601, 10, -4 }, { -3471, 10, -4 }, { 14309, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E067F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 866756, 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 { 45676, 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 { "100830 39 18410571760933781596", "10087517 78 18408882923673290725", "10291535 26 18408045104893704491", "10454371 7 18272373044441678845", "10670039 82 18412537725935637808", "10951579 204 18198361593563666380", "11101153 10 18339078302254610359", "11477941 20 18059559330997166917", "12107183 9 17976251349073927178", "14251764 38 18410859836800342629", "14347329 18 18341607084261327770", "14394314 77 18268997493012700129", "14466204 15 18409164386060414144", "15119646 57 17274269323210012761", "15183329 4 18333446543572906728", "15289351 153 18340477895295980218", "15347590 135 17968670401490103515", "15419008 145 18261939783850193752", "15604295 49 18129935819676638248", "15876981 60 18339639057796398231", "17844677 252 18411423903535165782", "19309040 13 17129019374657365861", "19611394 137 17899704745898044355", "21236236 1 18411699872268584277", "21315763 129 18410291428217911790", "21623110 236 18410859816016901389", "22122407 14 18335426802632235856", "245318 6 17678753451288256332", "2838139 119 18338232769012263550", "3493558 16 18335989713403671036", "373842 8 18261678193580669860", "4144715 1 18261404325471159970", "5104073 3 18113620036664517978", "6299153 45 18263076618432418786", "6371009 1 18410004468546722092", "9981440 41 18334581226577678427" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56402, 10, -2 }, { 1846, 10, -2 }, { 456, 10, -2 }, { 114, 10, -2 }, { 212, 10, -1 }, { 292, 10, -2 }, { 36, 10, -2 }, { 532, 10, -2 }, { -6, 10, -2 }, { -457, 10, -2 }, { 25, 10, -2 }, { -163, 10, -2 }, { 6, 10, -2 }, { -119, 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 { 1180538, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3202, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 119, 5, 116, 45, 4, 111, 63, 29, 31, 39, 50, 79, 38, 65, 106, 86, 30, 41, 104, 103, 62, 95, 99, 53, 125, 22, 36, 17, 33, 118, 57, 32, 13, 47, 100, 14, 26, 91, 28, 8, 23, 82, 90, 11, 112, 51, 21, 64, 35, 74, 60, 55, 43, 48, 2, 77, 34, 46, 110, 109, 66, 105, 88, 93, 25, 76, 72, 27, 97, 94, 6, 114, 10, 3, 78, 49, 87, 96, 52, 70, 58, 108, 113, 24, 15, 19, 12, 102, 16, 122, 9, 68, 18, 67, 37, 69, 124, 85, 101, 89, 7, 98, 84, 73, 115, 40, 123, 117, 80, 61, 44, 126, 56, 120, 107, 59, 54, 20, 92, 42, 83, 71, 81, 75, 121 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "29", "1 -0.57", "10 -0.23", "11 0.3", "16 0.57", "17 0.36", "19 0.57", "2 -0.57", "20 0.3", "21 0.32", "22 0.46", "23 0.05", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "4 -0.36", "40 0.37", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "6 -0.66", "7 0.58", "8 -0.71", "9 -0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 8 10 22 cation", "5 11 12 13 14 15 rings", "5 7 8 9 10 22 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 } }