PC-Compounds ::= { { id { id cid 53224533 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23 }, aid2 { 7, 9, 22, 38, 22, 6, 19, 6, 8, 10, 12, 8, 13, 24, 11, 25, 26, 14, 27, 15, 16, 17, 22, 14, 28, 29, 20, 30, 21, 31, 18, 32, 19, 33, 34, 23, 35, 23, 36, 37 }, order { single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 18827, 10, -4 }, { -42813, 10, -4 }, { -20627, 10, -4 }, { -33026, 10, -4 }, { -17338, 10, -4 }, { -29407, 10, -4 }, { 6716, 10, -4 }, { -4926, 10, -4 }, { 30321, 10, -4 }, { -18109, 10, -4 }, { 42576, 10, -4 }, { -36448, 10, -4 }, { 5944, 10, -4 }, { -6469, 10, -4 }, { 49347, 10, -4 }, { 47198, 10, -4 }, { -47942, 10, -4 }, { -51986, 10, -4 }, { -44251, 10, -4 }, { 60742, 10, -4 }, { 58592, 10, -4 }, { -32283, 10, -4 }, { 65362, 10, -4 }, { -4214, 10, -4 }, { 31289, 10, -4 }, { 29759, 10, -4 }, { -27706, 10, -4 }, { 1455, 10, -3 }, { -7081, 10, -4 }, { 45834, 10, -4 }, { 41999, 10, -4 }, { -5388, 10, -3 }, { -60894, 10, -4 }, { -4697, 10, -3 }, { 66011, 10, -4 }, { 62189, 10, -4 }, { 7423, 10, -3 }, { -39915, 10, -4 } }, y { { -2654, 10, -4 }, { 26516, 10, -4 }, { 21622, 10, -4 }, { -16631, 10, -4 }, { -6665, 10, -4 }, { -5321, 10, -4 }, { -5273, 10, -4 }, { -3971, 10, -4 }, { -4199, 10, -4 }, { -10663, 10, -4 }, { -573, 10, -4 }, { 6594, 10, -4 }, { -927, 10, -3 }, { -11967, 10, -4 }, { -10365, 10, -4 }, { 12588, 10, -4 }, { 6923, 10, -4 }, { -4511, 10, -4 }, { -15929, 10, -4 }, { -6994, 10, -4 }, { 15958, 10, -4 }, { 18618, 10, -4 }, { 6168, 10, -4 }, { -854, 10, -4 }, { -14592, 10, -4 }, { 2433, 10, -4 }, { -12803, 10, -4 }, { -10519, 10, -4 }, { -15086, 10, -4 }, { -20649, 10, -4 }, { 20313, 10, -4 }, { 15958, 10, -4 }, { -4482, 10, -4 }, { -25109, 10, -4 }, { -14615, 10, -4 }, { 26206, 10, -4 }, { 8793, 10, -4 }, { 34589, 10, -4 } }, z { { 883, 10, -4 }, { 6691, 10, -4 }, { 5977, 10, -4 }, { -9618, 10, -4 }, { 4707, 10, -4 }, { -3154, 10, -4 }, { 6514, 10, -4 }, { -106, 10, -3 }, { 9196, 10, -4 }, { 1805, 10, -3 }, { 1334, 10, -4 }, { -3837, 10, -4 }, { 19857, 10, -4 }, { 25623, 10, -4 }, { -5936, 10, -4 }, { 1299, 10, -4 }, { -11655, 10, -4 }, { -18456, 10, -4 }, { -1712, 10, -3 }, { -13245, 10, -4 }, { -6011, 10, -4 }, { 3245, 10, -4 }, { -13284, 10, -4 }, { -11459, 10, -4 }, { 12608, 10, -4 }, { 1793, 10, -3 }, { 22694, 10, -4 }, { 26335, 10, -4 }, { 36009, 10, -4 }, { -6007, 10, -4 }, { 6902, 10, -4 }, { -12746, 10, -4 }, { -24632, 10, -4 }, { -22225, 10, -4 }, { -18912, 10, -4 }, { -6045, 10, -4 }, { -18977, 10, -4 }, { 11452, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032C245500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 821077, 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 { 40656, 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 14201403785059374630", "10014705 185 16805603702586850874", "10165383 225 17274269327910999337", "105312 117 16732700562453212578", "10595046 47 18342173380147285518", "10871710 139 18042399145690904693", "11089746 13 18333728027492953792", "12166972 35 17060339660533036568", "12236239 1 18187353299887761391", "12390115 104 17313395525550502466", "12596602 18 12107789610141269340", "12760667 363 14908184165687530126", "13631057 29 17168989049199771963", "13668630 136 16200157603725391076", "13673619 4 16916779756221019647", "13782708 43 16271345522678249455", "13862211 1 14476957908597046950", "14528608 73 18410853283218091974", "15183329 4 18342739594444643782", "15348495 7 11963394055174239420", "15575132 122 17968934180906089997", "16994733 274 16154250734466665941", "17857418 61 11527946725610834636", "17870717 6 17632573860079630415", "1813 80 12966851294321461144", "18222031 100 14333406770482183498", "193927 3 14764351561122307946", "20281389 69 16298386885871346980", "204376 136 16515681122100006819", "21756936 100 18188218606764420009", "22061861 79 16559031584581485108", "22393880 68 17917988356782341298", "2297311 6 18131626816518668815", "23198884 109 18411138026037264814", "23516275 100 18122612019442063568", "23522609 53 13109576773363865538", "23559900 14 17488445520639632947", "255183 451 17697018603696592663", "2767999 5 16732974345427988622", "283562 15 16878513474145389899", "2838139 119 18114178601746083432", "314173 85 12823296801499717594", "34797466 226 17702937158022517616", "351380 3 13614524073619552012", "3610482 184 18268730349671364932", "484985 159 15698005141546476895", "497634 4 17275112746716249961", "5104073 3 16660363710427488176", "531348 171 18129949970570030590", "5364581 5 12324827746196919518", "543368 44 18113899381178784572", "59682541 52 18339071593474015862", "59755656 520 17822020778444182339", "633830 44 17968658190185676890", "7970288 3 14261343686948596317" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45074, 10, -2 }, { 1541, 10, -2 }, { 197, 10, -2 }, { 185, 10, -2 }, { 1854, 10, -2 }, { 118, 10, -2 }, { -6, 10, -2 }, { -1023, 10, -2 }, { 4, 10, 0 }, { -37, 10, -2 }, { -65, 10, -2 }, { -234, 10, -2 }, { -68, 10, -2 }, { -12, 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 { 990087, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2417, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 14, 33, 45, 18, 65, 16, 54, 43, 30, 74, 9, 56, 3, 27, 47, 57, 59, 24, 55, 42, 12, 13, 41, 28, 6, 76, 66, 37, 40, 48, 62, 23, 46, 68, 75, 21, 63, 69, 60, 70, 50, 44, 34, 32, 61, 51, 10, 67, 53, 19, 39, 29, 58, 4, 35, 38, 36, 25, 64, 26, 49, 22, 17, 7, 11, 71, 8, 73, 72, 15, 52, 5, 2, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 -0.15", "11 -0.14", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.63", "23 -0.15", "24 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "4 -0.62", "6 0.31", "7 0.08", "8 -0.15", "9 0.42" } }, { 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 { 5, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 22 anion", "6 11 15 16 20 21 23 rings", "6 4 6 12 17 18 19 rings", "6 5 7 8 10 13 14 rings" } } }, count { heavy-atom 23, 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 1 } } }