PC-Compounds ::= { { id { id cid 1232910 }, 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 }, element { s, o, 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, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 27, 28, 28, 28 }, aid2 { 10, 12, 11, 17, 21, 25, 8, 10, 11, 9, 10, 20, 25, 40, 9, 29, 30, 31, 32, 12, 13, 14, 33, 15, 16, 18, 34, 19, 35, 18, 19, 36, 37, 23, 24, 25, 38, 39, 26, 27, 28, 26, 41, 27, 42, 43, 44, 45, 46, 47 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 11, right 13, rtop 14, rbottom 33, parity any, type planar } }, 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 }, conformers { { x { { 41159, 10, -4 }, { 69568, 10, -4 }, { -15115, 10, -4 }, { -38353, 10, -4 }, { 66329, 10, -4 }, { 60602, 10, -4 }, { -44467, 10, -4 }, { 79106, 10, -4 }, { 75468, 10, -4 }, { 56835, 10, -4 }, { 62492, 10, -4 }, { 47638, 10, -4 }, { 40499, 10, -4 }, { 25865, 10, -4 }, { 17826, 10, -4 }, { 20474, 10, -4 }, { -1611, 10, -4 }, { 3985, 10, -4 }, { 6634, 10, -4 }, { -57356, 10, -4 }, { -23137, 10, -4 }, { -82585, 10, -4 }, { -64186, 10, -4 }, { -62871, 10, -4 }, { -36165, 10, -4 }, { -76891, 10, -4 }, { -75576, 10, -4 }, { -96169, 10, -4 }, { 85636, 10, -4 }, { 83675, 10, -4 }, { 78416, 10, -4 }, { 80401, 10, -4 }, { 45454, 10, -4 }, { 22079, 10, -4 }, { 26793, 10, -4 }, { -2061, 10, -4 }, { 2329, 10, -4 }, { -18342, 10, -4 }, { -25298, 10, -4 }, { -4102, 10, -3 }, { -59843, 10, -4 }, { -58085, 10, -4 }, { -82261, 10, -4 }, { -79925, 10, -4 }, { -103796, 10, -4 }, { -98139, 10, -4 }, { -97157, 10, -4 } }, y { { 11727, 10, -4 }, { -12907, 10, -4 }, { -19459, 10, -4 }, { -12124, 10, -4 }, { 9614, 10, -4 }, { 31035, 10, -4 }, { -779, 10, -4 }, { 15977, 10, -4 }, { 30453, 10, -4 }, { 18867, 10, -4 }, { -3358, 10, -4 }, { -3903, 10, -4 }, { -15066, 10, -4 }, { -1623, 10, -3 }, { -14548, 10, -4 }, { -1897, 10, -3 }, { -18398, 10, -4 }, { -15641, 10, -4 }, { -20061, 10, -4 }, { 4218, 10, -4 }, { -11724, 10, -4 }, { 14, 10, -1 }, { 11569, 10, -4 }, { 1651, 10, -4 }, { -8289, 10, -4 }, { 16494, 10, -4 }, { 6579, 10, -4 }, { 19271, 10, -4 }, { 11347, 10, -4 }, { 14898, 10, -4 }, { 37241, 10, -4 }, { 33707, 10, -4 }, { -24419, 10, -4 }, { -12457, 10, -4 }, { -20293, 10, -4 }, { -14542, 10, -4 }, { -22207, 10, -4 }, { -2206, 10, -4 }, { -17585, 10, -4 }, { 1478, 10, -4 }, { 13567, 10, -4 }, { -3995, 10, -4 }, { 22247, 10, -4 }, { 4561, 10, -4 }, { 11943, 10, -4 }, { 2862, 10, -3 }, { 21438, 10, -4 } }, z { { -2898, 10, -4 }, { 5436, 10, -4 }, { -2842, 10, -4 }, { -12275, 10, -4 }, { 402, 10, -4 }, { -4654, 10, -4 }, { 74, 10, -2 }, { 548, 10, -4 }, { -283, 10, -3 }, { -2585, 10, -4 }, { 2649, 10, -4 }, { 1071, 10, -4 }, { 2574, 10, -4 }, { 115, 10, -3 }, { 12298, 10, -4 }, { -11306, 10, -4 }, { -1526, 10, -4 }, { 10951, 10, -4 }, { -12653, 10, -4 }, { 4376, 10, -4 }, { 6067, 10, -4 }, { -1545, 10, -4 }, { 13924, 10, -4 }, { -8068, 10, -4 }, { -823, 10, -4 }, { 10942, 10, -4 }, { -1105, 10, -3 }, { -4733, 10, -4 }, { -6911, 10, -4 }, { 10431, 10, -4 }, { 5241, 10, -4 }, { -12049, 10, -4 }, { 509, 10, -3 }, { 22077, 10, -4 }, { -20048, 10, -4 }, { 19905, 10, -4 }, { -22397, 10, -4 }, { 87, 10, -2 }, { 15067, 10, -4 }, { 16708, 10, -4 }, { 2368, 10, -3 }, { -15931, 10, -4 }, { 18437, 10, -4 }, { -20804, 10, -4 }, { -1919, 10, -4 }, { 623, 10, -4 }, { -15424, 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 "0012D00E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 860188, 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 { 40838, 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 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74 12463575058824784348", "1768 4 18411145740816653377", "17686467 74 17967817163887776929", "1818759 1 10159693616951569621", "18335252 114 18202284693541553684", "19301679 30 12396843477336156178", "19841028 212 9943811075531804020", "20691028 202 18339640156717376144", "20721686 124 18271527494695288094", "20812841 46 17822570512904539914", "21033648 29 17313108592108357786", "21298829 104 18411420643544244220", "21344244 181 11600001055083306300", "21521239 73 12175626174718720030", "21585482 111 18263367053012329604", "23522609 53 17201940145699982435", "23524908 199 17917721167700164974", "23576562 1 16916209122064638585", "24771293 8 18113899398653936471", "2838139 119 18408598167468147150", "306946 40 17168132414114986877", "312425 54 16950563320178151986", "33532 11 9223227447187022309", "3383291 50 8935001460313403389", "3633792 109 18131641080506290558", "3711267 37 18342466898613922505", "397638 26 16732706056037715801", "397830 11 17968671513390637027", "4073 2 18341614798704053671", "4169191 19 18413109446877162569", "4258327 124 18202003244556459287", "4403749 210 18186524328651569795", "45377200 153 12678593401380531437", "465052 167 10953455237382571834", "5047190 47 18059287781263493305", "5104073 3 14780132881617620515", "5470011 282 11815890167476221226", "5718773 13 9223235139088282179", "5911458 16 18272091595498574385", "59682541 35 17675930893913760761", "6328613 192 18413671322650507441", "9953998 17 16950004734291044875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 3054, 10, -2 }, { 297, 10, -2 }, { 112, 10, -2 }, { 3018, 10, -2 }, { 127, 10, -2 }, { -3, 10, -2 }, { 2933, 10, -2 }, { 74, 10, -2 }, { -452, 10, -2 }, { 35, 10, -2 }, { 126, 10, -2 }, { -22, 10, -2 }, { -115, 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 { 1181963, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3027, 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, 89, 34, 109, 5, 110, 63, 43, 100, 107, 14, 26, 71, 78, 38, 61, 32, 85, 91, 77, 72, 10, 90, 15, 115, 57, 74, 111, 35, 62, 73, 44, 116, 114, 24, 52, 105, 112, 59, 37, 113, 92, 76, 28, 25, 64, 31, 12, 93, 42, 81, 7, 103, 68, 45, 97, 4, 67, 82, 11, 29, 8, 106, 9, 18, 53, 87, 86, 13, 104, 48, 3, 98, 47, 2, 94, 20, 102, 39, 36, 21, 96, 30, 56, 95, 99, 17, 83, 6, 22, 60, 19, 54, 84, 65, 46, 16, 70, 50, 69, 66, 23, 51, 80, 108, 101, 58, 88, 75, 33, 55, 49, 40, 79, 27, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.24", "10 0.65", "11 0.62", "12 0.12", "13 -0.18", "14 0.03", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.12", "21 0.34", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.57", "26 -0.15", "27 -0.15", "28 0.14", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.42", "6 -0.7", "7 -0.55", "8 0.3", "9 0.25" } }, { 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 { 64, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 5 10 11 12 rings", "5 5 6 8 9 10 rings", "6 14 15 16 17 18 19 rings", "6 20 22 23 24 26 27 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }