PC-Compounds ::= { { id { id cid 46947920 }, 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 }, element { cl, s, o, n, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 24, 13, 16, 20, 9, 32, 33, 11, 16, 16, 20, 40, 20, 21, 41, 9, 10, 27, 28, 11, 29, 12, 30, 31, 13, 14, 15, 34, 17, 35, 18, 36, 19, 37, 19, 38, 39, 22, 23, 24, 42, 25, 43, 26, 26, 44, 45 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 8, bottom 11, below 29, parity any, 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 }, conformers { { x { { 82879, 10, -4 }, { -3028, 10, -4 }, { 1729, 10, -3 }, { -2652, 10, -3 }, { -6727, 10, -4 }, { 14893, 10, -4 }, { 35042, 10, -4 }, { -35232, 10, -4 }, { -30094, 10, -4 }, { -41659, 10, -4 }, { -18411, 10, -4 }, { -48137, 10, -4 }, { -18318, 10, -4 }, { -6159, 10, -3 }, { -40673, 10, -4 }, { 2076, 10, -4 }, { -67579, 10, -4 }, { -46662, 10, -4 }, { -60116, 10, -4 }, { 22038, 10, -4 }, { 4514, 10, -3 }, { 57582, 10, -4 }, { 42646, 10, -4 }, { 67529, 10, -4 }, { 52594, 10, -4 }, { 65036, 10, -4 }, { -42742, 10, -4 }, { -27056, 10, -4 }, { -3844, 10, -3 }, { -4919, 10, -3 }, { -34108, 10, -4 }, { -34508, 10, -4 }, { -24537, 10, -4 }, { -26216, 10, -4 }, { -67503, 10, -4 }, { -30179, 10, -4 }, { -78053, 10, -4 }, { -4085, 10, -3 }, { -64777, 10, -4 }, { 1996, 10, -3 }, { 37594, 10, -4 }, { 59515, 10, -4 }, { 33301, 10, -4 }, { 50665, 10, -4 }, { 72692, 10, -4 } }, y { { 12318, 10, -4 }, { -33968, 10, -4 }, { -879, 10, -4 }, { -25655, 10, -4 }, { -17766, 10, -4 }, { -17181, 10, -4 }, { -5616, 10, -4 }, { -7456, 10, -4 }, { -22051, 10, -4 }, { -3241, 10, -4 }, { -24909, 10, -4 }, { 1037, 10, -3 }, { -34145, 10, -4 }, { 11722, 10, -4 }, { 21615, 10, -4 }, { -21707, 10, -4 }, { 2432, 10, -3 }, { 34213, 10, -4 }, { 35564, 10, -4 }, { -7164, 10, -4 }, { 3219, 10, -4 }, { 3384, 10, -4 }, { 11771, 10, -4 }, { 12102, 10, -4 }, { 20488, 10, -4 }, { 20653, 10, -4 }, { -6145, 10, -4 }, { -52, 10, -3 }, { -28565, 10, -4 }, { -10703, 10, -4 }, { -361, 10, -3 }, { -24057, 10, -4 }, { -35645, 10, -4 }, { -40785, 10, -4 }, { 3039, 10, -4 }, { 2069, 10, -3 }, { 25374, 10, -4 }, { 4297, 10, -3 }, { 45373, 10, -4 }, { -21665, 10, -4 }, { -11537, 10, -4 }, { -3288, 10, -4 }, { 12249, 10, -4 }, { 27152, 10, -4 }, { 27499, 10, -4 } }, z { { -10515, 10, -4 }, { -16805, 10, -4 }, { 9121, 10, -4 }, { 2425, 10, -3 }, { 2996, 10, -4 }, { -7618, 10, -4 }, { -5347, 10, -4 }, { 10077, 10, -4 }, { 10447, 10, -4 }, { -326, 10, -3 }, { 1202, 10, -4 }, { -3362, 10, -4 }, { -9038, 10, -4 }, { 67, 10, -4 }, { -6883, 10, -4 }, { -5937, 10, -4 }, { -24, 10, -4 }, { -6972, 10, -4 }, { -3544, 10, -4 }, { -285, 10, -4 }, { -858, 10, -4 }, { -7162, 10, -4 }, { 9877, 10, -4 }, { -2734, 10, -4 }, { 14305, 10, -4 }, { 8001, 10, -4 }, { 17993, 10, -4 }, { 12466, 10, -4 }, { 7529, 10, -4 }, { -6128, 10, -4 }, { -11221, 10, -4 }, { 30379, 10, -4 }, { 24755, 10, -4 }, { -12255, 10, -4 }, { 285, 10, -3 }, { -9551, 10, -4 }, { 2651, 10, -4 }, { -9706, 10, -4 }, { -3612, 10, -4 }, { -15204, 10, -4 }, { -13211, 10, -4 }, { -15535, 10, -4 }, { 15278, 10, -4 }, { 22663, 10, -4 }, { 11561, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC5E5000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 550121, 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 { 4064, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 18412825772919258325", "105312 117 18341610438493999335", "10864689 126 18271804597463388392", "11409948 8 18261407646509190633", "13631057 29 10231761076049127420", "13911987 19 17775851207531785091", "13947920 24 18342741801652042345", "14251764 30 8430308052568243733", "14347329 18 18341323440078368640", "14429114 114 18122341277651149605", "14647877 103 18187373142505027916", "14904525 67 18190184684264608060", "14919807 6 18340221713413188612", "14950920 106 16444201982868219081", "14951699 99 18186802469967974498", "15198563 99 18055901346333398407", "15604295 49 18267582606510868736", "15803439 3 16988835064935316799", "16120349 189 18335130961047910205", "17899979 129 17914338974948219229", "19053607 189 18196358243868662129", "19438510 23 18261393317363783947", "20501277 279 18412270524364457945", "21033648 29 18272077344923531384", "21401589 2 18261396607799206451", "21859007 373 18410859828711445086", "21927370 108 17978234086978810083", "23522609 53 17169003321507283404", "23569914 2 16984577837760156896", "270888 7 18338233765729207557", "2748736 6 18339068316192318613", "2838139 119 18340478972567977775", "3418910 222 17185875533256448712", "376196 1 18265894645244143683", "3862424 121 13181866304310127229", "393628 179 18341315743687631233", "393628 194 18408324367873301877", "44249763 50 18058999726749149560", "44802255 64 18202008775884058790", "508706 21 18127960008978794875", "5219985 13 18411979144132976215", "57307002 19 17822566093895473941", "6327066 14 18411134710886793989", "7288768 16 18187643570989415479", "7808743 9 18409442583961338035", "9980921 52 10812495639490561937", "9981440 41 18334861610875457875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51499, 10, -2 }, { 211, 10, -1 }, { 471, 10, -2 }, { 137, 10, -2 }, { 2251, 10, -2 }, { 94, 10, -2 }, { -44, 10, -2 }, { -2573, 10, -2 }, { 194, 10, -2 }, { -729, 10, -2 }, { 93, 10, -2 }, { 2, 10, -1 }, { 72, 10, -2 }, { 251, 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 { 1071267, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2946, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 107, 128, 139, 193, 116, 174, 45, 85, 79, 124, 187, 164, 115, 113, 97, 134, 170, 91, 101, 20, 150, 123, 58, 110, 152, 75, 109, 2, 18, 137, 108, 178, 125, 117, 28, 34, 145, 160, 166, 133, 176, 142, 86, 49, 48, 67, 33, 148, 19, 165, 185, 98, 83, 132, 12, 159, 183, 121, 47, 191, 78, 36, 71, 111, 95, 60, 122, 119, 129, 179, 59, 146, 184, 6, 69, 147, 118, 70, 8, 143, 112, 158, 37, 180, 106, 156, 88, 127, 196, 68, 50, 141, 120, 66, 171, 73, 43, 167, 4, 168, 154, 114, 93, 189, 135, 26, 126, 65, 14, 46, 169, 181, 94, 186, 29, 173, 76, 15, 53, 81, 55, 144, 153, 17, 72, 7, 99, 89, 163, 103, 192, 3, 105, 182, 74, 32, 39, 11, 188, 90, 51, 140, 172, 64, 100, 10, 162, 31, 5, 194, 61, 44, 82, 149, 138, 27, 130, 197, 136, 157, 96, 177, 23, 92, 190, 35, 56, 104, 175, 195, 40, 52, 25, 57, 42, 161, 131, 80, 54, 16, 21, 155, 9, 84, 13, 151, 77, 22, 24, 63, 102, 30, 38, 41, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 0.14", "11 0.05", "12 -0.14", "13 -0.11", "14 -0.15", "15 -0.15", "16 0.44", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.69", "21 0.12", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 -0.15", "3 -0.57", "32 0.36", "33 0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.99", "40 0.37", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.49", "7 -0.55", "9 0.45" } }, { 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 { 8, 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 3 acceptor", "1 4 cation", "1 4 donor", "1 6 donor", "1 7 donor", "5 2 5 11 13 16 rings", "6 12 14 15 17 18 19 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }