PC-Compounds ::= { { id { id cid 15559396 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, element { o, c, c, c, c, c, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 69, 3, 7, 8, 16, 4, 11, 31, 5, 12, 32, 6, 10, 33, 9, 15, 19, 13, 17, 34, 10, 35, 36, 14, 18, 37, 38, 39, 13, 40, 41, 14, 42, 43, 44, 45, 46, 47, 20, 48, 49, 50, 51, 52, 22, 23, 53, 21, 54, 55, 56, 57, 58, 21, 59, 60, 61, 24, 62, 63, 64, 65, 66, 25, 67, 68, 26, 27, 70, 28, 29, 71, 30, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 7, bottom 8, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 11, bottom 4, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 10, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 15, bottom 9, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 17, bottom 13, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 14, bottom 18, below 37, parity any, type tetrahedral }, tetrahedral { center 17, above 7, top 22, bottom 23, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 20, bottom 18, below 61, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 24, top 27, bottom 26, below 70, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 7524, 10, -3 }, { -1554, 10, -4 }, { 8317, 10, -4 }, { 21698, 10, -4 }, { 2832, 10, -3 }, { 42386, 10, -4 }, { -13686, 10, -4 }, { 4764, 10, -4 }, { 5149, 10, -3 }, { 18578, 10, -4 }, { 5, 10, -4 }, { 30951, 10, -4 }, { -14144, 10, -4 }, { 44748, 10, -4 }, { 49622, 10, -4 }, { -5218, 10, -4 }, { -26985, 10, -4 }, { 56197, 10, -4 }, { 40953, 10, -4 }, { 53987, 10, -4 }, { 62871, 10, -4 }, { -38037, 10, -4 }, { -25642, 10, -4 }, { -51921, 10, -4 }, { -59024, 10, -4 }, { -72501, 10, -4 }, { -60566, 10, -4 }, { -70624, 10, -4 }, { -83431, 10, -4 }, { -66792, 10, -4 }, { 10617, 10, -4 }, { 19811, 10, -4 }, { 30008, 10, -4 }, { -11266, 10, -4 }, { 5939, 10, -4 }, { -1194, 10, -4 }, { 60563, 10, -4 }, { 22838, 10, -4 }, { 1726, 10, -3 }, { -94, 10, -4 }, { 3818, 10, -4 }, { 26515, 10, -4 }, { 31932, 10, -4 }, { -16939, 10, -4 }, { -21373, 10, -4 }, { 51146, 10, -4 }, { 43813, 10, -4 }, { 5858, 10, -3 }, { 43403, 10, -4 }, { -11746, 10, -4 }, { -104, 10, -2 }, { 3558, 10, -4 }, { -2996, 10, -3 }, { 47803, 10, -4 }, { 63303, 10, -4 }, { 35724, 10, -4 }, { 50803, 10, -4 }, { 35543, 10, -4 }, { 5949, 10, -3 }, { 45211, 10, -4 }, { 65163, 10, -4 }, { -3899, 10, -3 }, { -3486, 10, -3 }, { -35353, 10, -4 }, { -20482, 10, -4 }, { -20625, 10, -4 }, { -58241, 10, -4 }, { -51277, 10, -4 }, { 80799, 10, -4 }, { -52481, 10, -4 }, { -76213, 10, -4 }, { -6631, 10, -3 }, { -50674, 10, -4 }, { -68668, 10, -4 }, { -79693, 10, -4 }, { -62373, 10, -4 }, { -9269, 10, -3 }, { -80551, 10, -4 }, { -85793, 10, -4 }, { -61477, 10, -4 }, { -66272, 10, -4 }, { -77336, 10, -4 } }, y { { 9163, 10, -4 }, { -226, 10, -4 }, { -10443, 10, -4 }, { -10948, 10, -4 }, { 3199, 10, -4 }, { 3441, 10, -4 }, { -2727, 10, -4 }, { 13701, 10, -4 }, { -7744, 10, -4 }, { 14335, 10, -4 }, { -23182, 10, -4 }, { -217, 10, -2 }, { -18129, 10, -4 }, { -21568, 10, -4 }, { 17125, 10, -4 }, { -2944, 10, -4 }, { 3227, 10, -4 }, { -4459, 10, -4 }, { 112, 10, -3 }, { 20241, 10, -4 }, { 9227, 10, -4 }, { -488, 10, -4 }, { 18394, 10, -4 }, { 5602, 10, -4 }, { 1264, 10, -4 }, { 8836, 10, -4 }, { -1414, 10, -3 }, { 24059, 10, -4 }, { 5214, 10, -4 }, { -19451, 10, -4 }, { -7352, 10, -4 }, { -13669, 10, -4 }, { 5273, 10, -4 }, { 1298, 10, -4 }, { 16368, 10, -4 }, { 21596, 10, -4 }, { -8504, 10, -4 }, { 24181, 10, -4 }, { 13903, 10, -4 }, { -28821, 10, -4 }, { -29832, 10, -4 }, { -31622, 10, -4 }, { -20351, 10, -4 }, { -21034, 10, -4 }, { -22704, 10, -4 }, { -28965, 10, -4 }, { -24945, 10, -4 }, { 17198, 10, -4 }, { 25327, 10, -4 }, { 4848, 10, -4 }, { -12494, 10, -4 }, { -3225, 10, -4 }, { -1013, 10, -4 }, { -4815, 10, -4 }, { -12194, 10, -4 }, { 9427, 10, -4 }, { 371, 10, -4 }, { -805, 10, -3 }, { 29728, 10, -4 }, { 21657, 10, -4 }, { 11428, 10, -4 }, { -1135, 10, -3 }, { 2949, 10, -4 }, { 23307, 10, -4 }, { 23066, 10, -4 }, { 20919, 10, -4 }, { 2598, 10, -4 }, { 1648, 10, -3 }, { 2179, 10, -4 }, { 4109, 10, -4 }, { 6072, 10, -4 }, { -17728, 10, -4 }, { -18786, 10, -4 }, { 28181, 10, -4 }, { 28915, 10, -4 }, { 26865, 10, -4 }, { 10604, 10, -4 }, { 7858, 10, -4 }, { -5461, 10, -4 }, { -15677, 10, -4 }, { -30387, 10, -4 }, { -16671, 10, -4 } }, z { { 5362, 10, -4 }, { -1236, 10, -4 }, { 4808, 10, -4 }, { -2652, 10, -4 }, { -2021, 10, -4 }, { -911, 10, -3 }, { 8053, 10, -4 }, { 34, 10, -4 }, { -3011, 10, -4 }, { -6743, 10, -4 }, { 6017, 10, -4 }, { 3184, 10, -4 }, { 94, 10, -2 }, { -3328, 10, -4 }, { -7509, 10, -4 }, { -16042, 10, -4 }, { 3659, 10, -4 }, { 11363, 10, -4 }, { -2438, 10, -3 }, { 6795, 10, -4 }, { 12461, 10, -4 }, { 13772, 10, -4 }, { 1924, 10, -4 }, { 11215, 10, -4 }, { -1873, 10, -4 }, { -4119, 10, -4 }, { -2363, 10, -4 }, { -4423, 10, -4 }, { 5973, 10, -4 }, { -15206, 10, -4 }, { 15145, 10, -4 }, { -13085, 10, -4 }, { 8636, 10, -4 }, { 18013, 10, -4 }, { 10616, 10, -4 }, { -453, 10, -3 }, { -9179, 10, -4 }, { -4533, 10, -4 }, { -17598, 10, -4 }, { -3378, 10, -4 }, { 13834, 10, -4 }, { 1727, 10, -4 }, { 1402, 10, -3 }, { 19588, 10, -4 }, { 2548, 10, -4 }, { 1638, 10, -4 }, { -1372, 10, -3 }, { -13876, 10, -4 }, { -11256, 10, -4 }, { -20089, 10, -4 }, { -1737, 10, -3 }, { -22557, 10, -4 }, { -6004, 10, -4 }, { 18387, 10, -4 }, { 14547, 10, -4 }, { -29233, 10, -4 }, { -29141, 10, -4 }, { -26829, 10, -4 }, { 6731, 10, -4 }, { 13195, 10, -4 }, { 22947, 10, -4 }, { 14684, 10, -4 }, { 23718, 10, -4 }, { 961, 10, -4 }, { 1037, 10, -3 }, { -7424, 10, -4 }, { 19679, 10, -4 }, { 11937, 10, -4 }, { 9218, 10, -4 }, { -10226, 10, -4 }, { -1407, 10, -3 }, { 6252, 10, -4 }, { -1622, 10, -4 }, { 5523, 10, -4 }, { -8198, 10, -4 }, { -1105, 10, -3 }, { 3668, 10, -4 }, { 16194, 10, -4 }, { 5726, 10, -4 }, { -23998, 10, -4 }, { -15375, 10, -4 }, { -16038, 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 "00ED6AE400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 988618, 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 { 50882, 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 17967534601435378360", "10299344 5 9727637215370321753", "10554248 39 17458064884535127998", "11135926 11 18187076248996975491", "11315181 36 17418374697786275913", "11456790 92 18186514393627095808", "11719270 70 18260550000234904027", "12236239 1 18202001032210406591", "12516196 113 18413672400740422905", "12596602 18 17703794699619215546", "13533116 47 18339366271285539626", "14170010 4 18260271836941410445", "14251764 18 18334293197511963308", "14856354 85 15195563529304873517", "15131766 46 15649333180256834286", "15142383 8 15791722023682029566", "15183329 4 18335709334118218541", "15461852 350 18271527593230374750", "18335252 98 16415483791423251927", "20105231 36 10087640429265952277", "20157964 124 18341897368226647786", "20511986 3 18412536618061162467", "21033648 29 17894354384476619801", "21150785 3 15051733096806297272", "21223535 225 17168413871685066013", "21792934 111 18261947449701938480", "21859007 373 17385991837326019661", "22149856 69 18338254677993531257", "23559900 14 17845927520640081161", "24771293 8 18335980964735117996", "2838139 119 17968094244427408093", "335352 9 18335428941979987222", "34797466 226 17275390888866871404", "3633792 109 18341616962612177224", "4073 2 17895203229202562251", "4093350 32 18059576849593767159", "4340502 62 18334293163062651654", "4760202 170 18338787941334547005", "5104073 3 18262527970071292592", "513532 50 17988093214475687718", "59755656 520 17022906770560462371", "6371009 1 18334297573825831253" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61152, 10, -2 }, { 215, 10, -1 }, { 231, 10, -2 }, { 138, 10, -2 }, { 2342, 10, -2 }, { 32, 10, -2 }, { -46, 10, -2 }, { -612, 10, -2 }, { 3, 10, -1 }, { 7, 10, -2 }, { -3, 10, -2 }, { -54, 10, -2 }, { 8, 10, -2 }, { -32, 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 { 1253358, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 353, 10, 0 } } } } }, 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, 9, 6, 7, 10, 8, 4, 3, 2, 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 { "3", "1 -0.68", "21 0.28", "69 0.4" } }, { 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 { 82, 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 1 acceptor", "1 1 donor", "1 23 hydrophobe", "1 30 hydrophobe", "3 26 28 29 hydrophobe", "5 2 3 7 11 13 rings", "6 17 22 24 25 26 27 hydrophobe", "6 2 3 4 5 8 10 rings", "6 4 5 6 9 12 14 rings", "6 6 9 15 18 20 21 rings" } } }, count { heavy-atom 30, atom-chiral 10, atom-chiral-def 9, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }