PC-Compounds ::= { { id { id cid 1895368 }, 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 }, element { s, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 17, 19, 9, 13, 18, 20, 18, 21, 16, 19, 39, 19, 21, 40, 10, 14, 15, 11, 29, 30, 12, 13, 16, 31, 32, 33, 34, 35, 36, 37, 38, 17, 18, 22, 41, 42, 23, 43, 44, 45, 24, 25, 26, 46, 27, 47, 28, 48, 28, 49, 50 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -3604, 10, -3 }, { 1423, 10, -4 }, { -37699, 10, -4 }, { 2179, 10, -4 }, { -15707, 10, -4 }, { 2144, 10, -3 }, { -163, 10, -3 }, { 19547, 10, -4 }, { -49694, 10, -4 }, { -50929, 10, -4 }, { -37785, 10, -4 }, { -2579, 10, -3 }, { -25327, 10, -4 }, { -61376, 10, -4 }, { -50077, 10, -4 }, { -1487, 10, -3 }, { -19033, 10, -4 }, { -11312, 10, -4 }, { 614, 10, -3 }, { 1095, 10, -3 }, { 26324, 10, -4 }, { 25184, 10, -4 }, { 4073, 10, -3 }, { 46727, 10, -4 }, { 47669, 10, -4 }, { 60259, 10, -4 }, { 61201, 10, -4 }, { 67496, 10, -4 }, { -53587, 10, -4 }, { -58857, 10, -4 }, { -22875, 10, -4 }, { -1755, 10, -3 }, { -71051, 10, -4 }, { -60681, 10, -4 }, { -61147, 10, -4 }, { -48415, 10, -4 }, { -59714, 10, -4 }, { -4227, 10, -3 }, { 3986, 10, -4 }, { 24682, 10, -4 }, { 10052, 10, -4 }, { 8172, 10, -4 }, { 28024, 10, -4 }, { 26175, 10, -4 }, { 32171, 10, -4 }, { 41217, 10, -4 }, { 43294, 10, -4 }, { 65162, 10, -4 }, { 66868, 10, -4 }, { 78038, 10, -4 } }, y { { -19109, 10, -4 }, { 1652, 10, -4 }, { 25496, 10, -4 }, { -27389, 10, -4 }, { -41516, 10, -4 }, { 4241, 10, -4 }, { -1132, 10, -4 }, { 5005, 10, -4 }, { 19368, 10, -4 }, { 4744, 10, -4 }, { -2236, 10, -4 }, { 4366, 10, -4 }, { 19227, 10, -4 }, { 27605, 10, -4 }, { 20224, 10, -4 }, { -4759, 10, -4 }, { -17868, 10, -4 }, { -29889, 10, -4 }, { 1565, 10, -4 }, { -38704, 10, -4 }, { 6151, 10, -4 }, { -33851, 10, -4 }, { 9612, 10, -4 }, { 16277, 10, -4 }, { 6052, 10, -4 }, { 19527, 10, -4 }, { 9302, 10, -4 }, { 16039, 10, -4 }, { 4738, 10, -4 }, { -56, 10, -3 }, { 22369, 10, -4 }, { 23202, 10, -4 }, { 23606, 10, -4 }, { 38054, 10, -4 }, { 27771, 10, -4 }, { 30532, 10, -4 }, { 16813, 10, -4 }, { 14149, 10, -4 }, { -4013, 10, -4 }, { 7348, 10, -4 }, { -44328, 10, -4 }, { -45148, 10, -4 }, { -2723, 10, -3 }, { -2803, 10, -3 }, { -42253, 10, -4 }, { 19107, 10, -4 }, { 441, 10, -4 }, { 24779, 10, -4 }, { 6503, 10, -4 }, { 18551, 10, -4 } }, z { { 434, 10, -3 }, { -27592, 10, -4 }, { 5128, 10, -4 }, { 734, 10, -4 }, { 3281, 10, -4 }, { 14559, 10, -4 }, { -118, 10, -4 }, { -8786, 10, -4 }, { -113, 10, -4 }, { 496, 10, -3 }, { 3695, 10, -4 }, { 2191, 10, -4 }, { 1238, 10, -4 }, { 5484, 10, -4 }, { -15459, 10, -4 }, { 1481, 10, -4 }, { 253, 10, -3 }, { 2277, 10, -4 }, { -11481, 10, -4 }, { 329, 10, -4 }, { 3461, 10, -4 }, { -1403, 10, -4 }, { 2462, 10, -4 }, { 1295, 10, -3 }, { -8921, 10, -4 }, { 12014, 10, -4 }, { -9855, 10, -4 }, { 612, 10, -4 }, { 15615, 10, -4 }, { -442, 10, -4 }, { -8964, 10, -4 }, { 7844, 10, -4 }, { 2276, 10, -4 }, { 2242, 10, -4 }, { 16442, 10, -4 }, { -18791, 10, -4 }, { -19391, 10, -4 }, { -20148, 10, -4 }, { 7864, 10, -4 }, { -17227, 10, -4 }, { 9687, 10, -4 }, { -8081, 10, -4 }, { 6843, 10, -4 }, { -10625, 10, -4 }, { -1758, 10, -4 }, { 2187, 10, -3 }, { -1711, 10, -3 }, { 2016, 10, -3 }, { -18689, 10, -4 }, { -108, 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 "001CEBC800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 957193, 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 { 50842, 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 { "10411042 1 17617661398637189867", "105312 117 18409727382709933991", "12107183 9 18263071138164841234", "12236239 1 17603867840561273944", "12390115 104 18341902887375583577", "12422481 6 17530959142750075870", "12597179 24 18343587326030329478", "12788726 201 17684669987613217295", "12930653 34 18411421738734491751", "13009979 54 17536882439243148759", "13140716 1 17759815028099001011", "13540713 4 18264507117415131907", "13583140 156 17774164646962507566", "14178342 30 18261400017117723958", "14840074 17 17095807710974434918", "15230672 131 18408605847730151718", "15420108 30 18409441492602535574", "15927050 60 18413107260122208671", "17980427 23 17676493877667998389", "20554085 129 18201138993234272488", "21033648 29 18130215069132035936", "21279426 13 18272100379202482734", "21756936 100 18271795882979246216", "21859007 373 17171228517766458189", "22149856 69 18118993321275122489", "23522609 53 17532106032764052740", "23559900 14 18340223894444080886", "2838139 119 17775000167745647905", "3298306 158 18273214205586964818", "3411729 13 18262236616675166314", "4015057 19 16629960061534237448", "4073 2 18337956809501074122", "469060 322 18192456228084079315", "5104073 3 18262247595376135083", "5171179 24 17540521432167904671", "5265222 85 18122358023901683980", "5385378 56 18337678490460461617", "59755656 520 18410851057855379004", "7064713 232 18261393403479387910", "7288768 16 18113617893570815171", "9981440 41 18335426776857618915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55049, 10, -2 }, { 1469, 10, -2 }, { 423, 10, -2 }, { 14, 10, -1 }, { 1092, 10, -2 }, { 507, 10, -2 }, { 91, 10, -2 }, { -156, 10, -1 }, { -205, 10, -2 }, { -226, 10, -2 }, { -68, 10, -2 }, { 6, 10, -1 }, { -54, 10, -2 }, { 101, 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 { 1147332, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3156, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 25, 10, 22, 27, 20, 18, 26, 4, 14, 13, 15, 23, 6, 24, 7, 9, 21, 8, 17, 16, 2, 3, 11, 12, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.18", "11 -0.14", "12 -0.18", "13 0.46", "16 0.06", "17 -0.05", "18 0.81", "19 0.5", "2 -0.38", "20 0.28", "21 0.54", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.56", "39 0.37", "4 -0.43", "40 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.57", "7 -0.49", "8 -0.49", "9 0.28" } }, { 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 { 88, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 9 14 15 hydrophobe", "5 1 11 12 16 17 rings", "6 23 24 25 26 27 28 rings", "6 3 9 10 11 12 13 rings" } } }, count { heavy-atom 28, 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 8 } } }