PC-Compounds ::= { { id { id cid 54644181 }, 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, 59, 60, 61, 62 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 11, 13, 16, 48, 18, 23, 33, 10, 18, 45, 8, 17, 19, 18, 21, 50, 9, 20, 12, 13, 34, 14, 15, 35, 14, 36, 37, 16, 38, 39, 40, 17, 41, 42, 43, 44, 46, 47, 20, 49, 22, 23, 24, 25, 26, 27, 28, 51, 30, 52, 31, 53, 29, 54, 29, 55, 56, 32, 57, 32, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 14, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 16, bottom 10, below 38, parity counterclockwise, 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, 59, 60, 61, 62 }, conformers { { x { { -4514, 10, -4 }, { -9874, 10, -4 }, { 3717, 10, -3 }, { 63552, 10, -4 }, { 22978, 10, -4 }, { -36631, 10, -4 }, { 45589, 10, -4 }, { -43219, 10, -4 }, { -53702, 10, -4 }, { 1063, 10, -3 }, { -9133, 10, -4 }, { 7036, 10, -4 }, { -953, 10, -4 }, { 1915, 10, -4 }, { -134, 10, -2 }, { 2282, 10, -4 }, { -24124, 10, -4 }, { 35562, 10, -4 }, { -42693, 10, -4 }, { -53524, 10, -4 }, { 59582, 10, -4 }, { -63196, 10, -4 }, { 68293, 10, -4 }, { 64645, 10, -4 }, { -59496, 10, -4 }, { -7634, 10, -3 }, { 82069, 10, -4 }, { 78421, 10, -4 }, { 87133, 10, -4 }, { -6894, 10, -3 }, { -85784, 10, -4 }, { -82084, 10, -4 }, { 60751, 10, -4 }, { 12316, 10, -4 }, { -17717, 10, -4 }, { 15622, 10, -4 }, { -833, 10, -4 }, { -9773, 10, -4 }, { -1742, 10, -4 }, { 10307, 10, -4 }, { -17, 10, -1 }, { -4795, 10, -4 }, { 7655, 10, -4 }, { 8152, 10, -4 }, { 22498, 10, -4 }, { -20898, 10, -4 }, { -27363, 10, -4 }, { -758, 10, -3 }, { -38885, 10, -4 }, { 42557, 10, -4 }, { 58604, 10, -4 }, { -49314, 10, -4 }, { -79458, 10, -4 }, { 88918, 10, -4 }, { 82379, 10, -4 }, { 97859, 10, -4 }, { -66057, 10, -4 }, { -96022, 10, -4 }, { -89437, 10, -4 }, { 56667, 10, -4 }, { 53357, 10, -4 }, { 69934, 10, -4 } }, y { { 5982, 10, -4 }, { -18464, 10, -4 }, { -15581, 10, -4 }, { 13194, 10, -4 }, { -2769, 10, -4 }, { 19524, 10, -4 }, { -972, 10, -4 }, { 24749, 10, -4 }, { 16938, 10, -4 }, { -7493, 10, -4 }, { 13571, 10, -4 }, { 1024, 10, -4 }, { -7434, 10, -4 }, { 14812, 10, -4 }, { 27266, 10, -4 }, { -14988, 10, -4 }, { 26083, 10, -4 }, { -7265, 10, -4 }, { 8251, 10, -4 }, { 6786, 10, -4 }, { -2743, 10, -4 }, { -3691, 10, -4 }, { 4369, 10, -4 }, { -11726, 10, -4 }, { -16275, 10, -4 }, { -1348, 10, -4 }, { 2499, 10, -4 }, { -13597, 10, -4 }, { -6484, 10, -4 }, { -26516, 10, -4 }, { -11588, 10, -4 }, { -24173, 10, -4 }, { 8061, 10, -4 }, { -17798, 10, -4 }, { 8398, 10, -4 }, { 213, 10, -3 }, { -4074, 10, -4 }, { -12081, 10, -4 }, { 2022, 10, -3 }, { 2057, 10, -3 }, { 33425, 10, -4 }, { 32446, 10, -4 }, { -24277, 10, -4 }, { -8868, 10, -4 }, { 4666, 10, -4 }, { 20163, 10, -4 }, { 35952, 10, -4 }, { -23284, 10, -4 }, { 2631, 10, -4 }, { 5735, 10, -4 }, { -17611, 10, -4 }, { -18468, 10, -4 }, { 8391, 10, -4 }, { 801, 10, -3 }, { -20589, 10, -4 }, { -7939, 10, -4 }, { -36323, 10, -4 }, { -9765, 10, -4 }, { -32147, 10, -4 }, { 16181, 10, -4 }, { 5, 10, -4 }, { 4435, 10, -4 } }, z { { -4303, 10, -4 }, { -19991, 10, -4 }, { 16465, 10, -4 }, { -1631, 10, -3 }, { 3474, 10, -4 }, { -3742, 10, -4 }, { 131, 10, -4 }, { 6729, 10, -4 }, { 909, 10, -3 }, { 9349, 10, -4 }, { 6916, 10, -4 }, { 21552, 10, -4 }, { -77, 10, -3 }, { 17418, 10, -4 }, { 1818, 10, -4 }, { -13613, 10, -4 }, { -9008, 10, -4 }, { 7563, 10, -4 }, { -8365, 10, -4 }, { -67, 10, -4 }, { 1184, 10, -4 }, { -787, 10, -4 }, { -7066, 10, -4 }, { 10577, 10, -4 }, { -5533, 10, -4 }, { 325, 10, -3 }, { -5924, 10, -4 }, { 11719, 10, -4 }, { 3469, 10, -4 }, { -6243, 10, -4 }, { 2541, 10, -4 }, { -2207, 10, -4 }, { -29316, 10, -4 }, { 12713, 10, -4 }, { 11382, 10, -4 }, { 28279, 10, -4 }, { 27258, 10, -4 }, { 3855, 10, -4 }, { 26219, 10, -4 }, { 13314, 10, -4 }, { 10143, 10, -4 }, { -2599, 10, -4 }, { -11461, 10, -4 }, { -20538, 10, -4 }, { -3425, 10, -4 }, { -17631, 10, -4 }, { -12486, 10, -4 }, { -28118, 10, -4 }, { -16782, 10, -4 }, { -6884, 10, -4 }, { 17327, 10, -4 }, { -8652, 10, -4 }, { 6949, 10, -4 }, { -12312, 10, -4 }, { 19029, 10, -4 }, { 436, 10, -3 }, { -9913, 10, -4 }, { 5678, 10, -4 }, { -2755, 10, -4 }, { -35394, 10, -4 }, { -28827, 10, -4 }, { -34043, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341CDD500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 856441, 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 { 55877, 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 { "10076449 9 18131350829808568618", "10162869 55 17530964696828428970", "10299344 5 18335137596424573099", "10591671 39 18343304743347428564", "10674148 151 11239993443980356454", "11497681 19 18187078412900668658", "11828532 37 18131350826531680280", "12144603 126 18113617842864416761", "1361 4 18339921498313243738", "13673619 4 17988918985835722169", "13690498 29 18113606877802432189", "13914758 101 9079114475098045880", "14429380 56 16732704969764391508", "1454969 45 18334294275548715695", "14767858 380 17967816058904983761", "14856354 85 18060419097629750397", "15461852 350 18410297982891477516", "16992752 21 18410577284530937949", "16992787 43 15123795080727939694", "18335252 98 18202565056006112454", "18608769 82 18059852874399449414", "20105231 36 16487256565036962796", "21150785 3 18187082862301800883", "21344244 246 18041845154638589589", "21781051 124 17989210335068872630", "21796203 349 18193585426679045889", "23569917 315 18269276769129678778", "23729398 52 18045229482069005669", "2747138 104 17632572747240002665", "3178227 256 17060617810793460490", "3525247 94 18336539419081659770", "4149490 64 17917710146841177734", "4325135 7 18187645782396341565", "4461854 278 18059582442665424263", "5381727 24 18334571327516610266", "54039377 194 18334015034625353827", "58260988 521 17846780719581886639", "6009941 240 11599716298788530213", "999808 66 16773795892120785009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63074, 10, -2 }, { 2875, 10, -2 }, { 256, 10, -2 }, { 17, 10, -1 }, { 813, 10, -2 }, { 68, 10, -2 }, { -53, 10, -2 }, { -1301, 10, -2 }, { -294, 10, -2 }, { -467, 10, -2 }, { -21, 10, -2 }, { 275, 10, -2 }, { 12, 10, -2 }, { -27, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1340874, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 349, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 113, 114, 76, 39, 108, 85, 9, 99, 23, 31, 43, 104, 82, 96, 101, 115, 29, 102, 91, 37, 80, 98, 69, 109, 56, 48, 107, 30, 40, 17, 62, 103, 38, 45, 97, 60, 47, 72, 65, 94, 61, 41, 93, 78, 57, 75, 90, 100, 71, 87, 10, 18, 8, 92, 21, 42, 83, 58, 67, 32, 106, 16, 111, 52, 14, 55, 112, 36, 86, 59, 84, 73, 20, 105, 66, 77, 89, 46, 68, 33, 53, 50, 79, 25, 13, 44, 95, 88, 49, 64, 11, 15, 2, 35, 6, 34, 19, 28, 12, 24, 27, 63, 26, 3, 4, 81, 51, 22, 5, 70, 7, 110, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.56", "10 0.3", "11 0.28", "13 0.28", "16 0.28", "17 0.26", "18 0.69", "19 -0.3", "2 -0.68", "20 0.17", "21 0.12", "22 0.05", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.36", "45 0.37", "48 0.4", "49 0.15", "5 -0.73", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.31", "7 -0.55", "8 -0.42", "9 -0.23" } }, { 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 { 112, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 6 8 9 19 20 rings", "6 1 10 11 12 13 14 rings", "6 21 23 24 27 28 29 rings", "6 22 25 26 30 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }