PC-Compound ::= { id { id cid 3560386 }, 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 }, element { cl, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 18, 23, 15, 25, 26, 9, 9, 10, 11, 14, 12, 13, 15, 22, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 17, 18, 19, 40, 20, 41, 21, 22, 42, 22, 43, 24, 44, 24, 25, 45, 46, 47, 27, 28, 29, 48, 30, 49, 31, 50, 31, 51 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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, 51 }, conformers { { x { { -57687, 10, -4 }, { -23194, 10, -4 }, { -44, 10, -2 }, { -40287, 10, -4 }, { 74945, 10, -4 }, { 73683, 10, -4 }, { 26085, 10, -4 }, { 3636, 10, -4 }, { 69623, 10, -4 }, { 23703, 10, -4 }, { 16907, 10, -4 }, { 16226, 10, -4 }, { 3086, 10, -4 }, { 36832, 10, -4 }, { -6687, 10, -4 }, { 4321, 10, -3 }, { 41822, 10, -4 }, { -204, 10, -2 }, { 53976, 10, -4 }, { 52586, 10, -4 }, { -31486, 10, -4 }, { 58664, 10, -4 }, { -36383, 10, -4 }, { -41934, 10, -4 }, { -41807, 10, -4 }, { -44327, 10, -4 }, { -49588, 10, -4 }, { -43169, 10, -4 }, { -5373, 10, -3 }, { -47309, 10, -4 }, { -52592, 10, -4 }, { 1786, 10, -3 }, { 33171, 10, -4 }, { 20988, 10, -4 }, { 15726, 10, -4 }, { 14216, 10, -4 }, { 22294, 10, -4 }, { -3637, 10, -4 }, { -1213, 10, -4 }, { 39898, 10, -4 }, { 37244, 10, -4 }, { 58482, 10, -4 }, { 55953, 10, -4 }, { -32082, 10, -4 }, { -5222, 10, -3 }, { -36169, 10, -4 }, { -52415, 10, -4 }, { -50831, 10, -4 }, { -39064, 10, -4 }, { -57839, 10, -4 }, { -4636, 10, -3 } }, y { { 58067, 10, -4 }, { -21433, 10, -4 }, { -50707, 10, -4 }, { 2831, 10, -4 }, { 28064, 10, -4 }, { 29925, 10, -4 }, { -10749, 10, -4 }, { -29073, 10, -4 }, { 25127, 10, -4 }, { -19507, 10, -4 }, { -1165, 10, -3 }, { -32109, 10, -4 }, { -1634, 10, -3 }, { -1891, 10, -4 }, { -38656, 10, -4 }, { 1772, 10, -4 }, { 3815, 10, -4 }, { -33836, 10, -4 }, { 10641, 10, -4 }, { 12686, 10, -4 }, { -39734, 10, -4 }, { 16098, 10, -4 }, { -19328, 10, -4 }, { -30289, 10, -4 }, { -6333, 10, -4 }, { 15696, 10, -4 }, { 19213, 10, -4 }, { 25184, 10, -4 }, { 32332, 10, -4 }, { 38304, 10, -4 }, { 41878, 10, -4 }, { -14078, 10, -4 }, { -22583, 10, -4 }, { -18658, 10, -4 }, { -189, 10, -3 }, { -38526, 10, -4 }, { -37933, 10, -4 }, { -17338, 10, -4 }, { -8926, 10, -4 }, { -2392, 10, -4 }, { 1473, 10, -4 }, { 13051, 10, -4 }, { 16765, 10, -4 }, { -49577, 10, -4 }, { -31358, 10, -4 }, { -2945, 10, -4 }, { -7581, 10, -4 }, { 12344, 10, -4 }, { 22445, 10, -4 }, { 34984, 10, -4 }, { 45637, 10, -4 } }, z { { 4554, 10, -4 }, { 4025, 10, -4 }, { 2106, 10, -4 }, { -513, 10, -3 }, { -11276, 10, -4 }, { 10561, 10, -4 }, { 238, 10, -4 }, { 679, 10, -4 }, { -299, 10, -4 }, { 11742, 10, -4 }, { -11149, 10, -4 }, { 7445, 10, -4 }, { -6593, 10, -4 }, { 105, 10, -4 }, { 852, 10, -4 }, { -11981, 10, -4 }, { 12052, 10, -4 }, { -623, 10, -4 }, { -12115, 10, -4 }, { 11919, 10, -4 }, { -6049, 10, -4 }, { -165, 10, -4 }, { 1521, 10, -4 }, { -4663, 10, -4 }, { 5729, 10, -4 }, { -2872, 10, -4 }, { 9523, 10, -4 }, { -12989, 10, -4 }, { 11824, 10, -4 }, { -10688, 10, -4 }, { 1717, 10, -4 }, { 19271, 10, -4 }, { 16342, 10, -4 }, { -18534, 10, -4 }, { -16014, 10, -4 }, { 16099, 10, -4 }, { 4, 10, -2 }, { -1518, 10, -3 }, { 249, 10, -4 }, { -2147, 10, -3 }, { 21637, 10, -4 }, { -21709, 10, -4 }, { 21416, 10, -4 }, { -10472, 10, -4 }, { -7798, 10, -4 }, { 14514, 10, -4 }, { 8235, 10, -4 }, { 17819, 10, -4 }, { -22667, 10, -4 }, { 21534, 10, -4 }, { -18656, 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 "003653C200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 962815, 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 { 55906, 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 2 18333455339349989492", "10675989 125 17906735800175733793", "10864689 126 18339932498299352292", "10883706 163 18262797509460812469", "10917259 69 18337957784574805244", "10937287 8 18339078169216775043", "10951579 204 18265915678036538516", "11059845 2 18194370391623431666", "11135609 187 18263352617753465381", "11135609 201 18411986858295036715", "11386260 185 16972792920346462421", "11408170 253 18122076548604363116", "11477941 20 17841420737830631815", "11479125 193 18265904549407106753", "11720765 8 17625555484055107118", "11761917 142 18340198713267875056", "11828042 53 18411143554806121172", "12107183 9 18190163612817346218", "12717326 150 8931565500105888177", "13726171 33 18411706465344324841", "13944108 23 17474398976058420287", "14251764 75 18266744589069704873", "14294032 229 18260263084405353204", "14347329 18 18412257354918354138", "14849402 71 17762057640851071743", "15400415 2 18338796689539220509", "15419008 47 17770506644111548083", "15513586 35 17098356477348280165", "155225 5 18410855503157267857", "155225 6 18194968444302578585", "16126227 98 18341901779664547673", "16728433 281 18337687394677493412", "16990350 14 18336826390566605754", "19053607 189 18267008475976348185", "19304152 47 18262253199965902723", "19304671 126 17702393857302187557", "19309040 13 18059290938464349589", "20691028 202 18267586814892737269", "21302155 148 18335138687114047221", "21772524 286 18266176309484895096", "21792965 25 18189033336939740896", "21859007 373 17984977353157145760", "22033318 11 17894622640061400120", "23516275 100 17478310394296892377", "23522609 53 17677341640679269524", "23569914 152 17484825727199249798", "23576562 1 17696468478463159471", "2748736 6 18338507543623961361", "2835820 25 18128231529345284960", "3146122 72 17322095734505183037", "3418910 222 17472146545116735112", "3525247 154 17917426557828279592", "376196 1 18266462001760476035", "3918712 181 18409719682240299861", "437795 171 17972595489996878941", "44249763 50 17702369831555508650", "4487111 67 18410008823559411017", "5047190 92 18267023861161138025", "5219985 13 18411982438299045543", "5951187 136 17697320620978912789", "6058803 2 18264466443753637691", "6176135 31 18048870797779901073", "6201320 215 18341042038706653168", "636775 72 18124312964166629256", "6371009 1 18262233434552409901", "6608658 132 18197484337022821743", "7808743 9 18410855469061488147", "9849439 229 18265333915814616567" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59555, 10, -2 }, { 1891, 10, -2 }, { 804, 10, -2 }, { 121, 10, -2 }, { 1712, 10, -2 }, { 11, 10, -2 }, { -4, 10, -2 }, { 3303, 10, -2 }, { 47, 10, -2 }, { -1031, 10, -2 }, { 34, 10, -2 }, { 56, 10, -2 }, { 58, 10, -2 }, { -92, 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 { 1280697, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3287, 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 { 2, 10, 48, 132, 120, 49, 56, 16, 101, 74, 9, 128, 94, 32, 129, 106, 107, 127, 67, 84, 108, 26, 89, 50, 59, 102, 15, 95, 99, 39, 69, 111, 42, 45, 52, 70, 131, 6, 117, 23, 85, 66, 65, 20, 104, 86, 28, 96, 5, 130, 77, 40, 41, 78, 53, 75, 100, 123, 63, 21, 121, 25, 61, 72, 109, 76, 103, 31, 71, 7, 124, 125, 80, 43, 73, 11, 33, 12, 3, 58, 24, 110, 37, 36, 91, 30, 83, 68, 19, 97, 116, 105, 81, 57, 88, 133, 112, 44, 118, 46, 64, 27, 55, 82, 93, 135, 34, 4, 136, 51, 22, 14, 8, 13, 92, 29, 79, 98, 62, 38, 87, 47, 122, 119, 1, 60, 35, 90, 126, 17, 115, 114, 18, 54, 134, 113 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.18", "10 0.37", "11 0.37", "12 0.3", "13 0.3", "14 0.1", "15 0.71", "16 -0.15", "17 -0.15", "18 0.05", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.13", "23 -0.04", "24 -0.15", "25 0.46", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.18", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.52", "50 0.15", "51 0.15", "6 -0.52", "7 -0.84", "8 -0.66", "9 0.91" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 cation", "5 2 18 21 23 24 rings", "6 14 16 17 19 20 22 rings", "6 26 27 28 29 30 31 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 31, 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 } }