PC-Compounds ::= { { id { id cid 46903037 }, 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 }, element { br, br, o, o, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 20, 31, 10, 14, 9, 10, 13, 14, 23, 44, 8, 9, 12, 32, 10, 11, 33, 34, 35, 14, 36, 37, 15, 16, 17, 38, 39, 18, 40, 19, 41, 21, 22, 20, 42, 20, 43, 24, 45, 25, 46, 27, 28, 26, 47, 26, 48, 49, 29, 50, 30, 51, 31, 52, 31, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 10, below 33, 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 }, conformers { { x { { 18184, 10, -4 }, { -88161, 10, -4 }, { 19816, 10, -4 }, { -21488, 10, -4 }, { 27758, 10, -4 }, { -27677, 10, -4 }, { 10014, 10, -4 }, { 5623, 10, -4 }, { 22624, 10, -4 }, { 18454, 10, -4 }, { -4564, 10, -4 }, { 12015, 10, -4 }, { 40992, 10, -4 }, { -18813, 10, -4 }, { 1482, 10, -4 }, { 24388, 10, -4 }, { 41128, 10, -4 }, { 3322, 10, -4 }, { 26228, 10, -4 }, { 15694, 10, -4 }, { 3894, 10, -3 }, { 43436, 10, -4 }, { -41721, 10, -4 }, { 39063, 10, -4 }, { 43557, 10, -4 }, { 41371, 10, -4 }, { -4913, 10, -3 }, { -48158, 10, -4 }, { -62972, 10, -4 }, { -62, 10, -1 }, { -69406, 10, -4 }, { 251, 10, -3 }, { 193, 10, -3 }, { 30159, 10, -4 }, { 19979, 10, -4 }, { -2216, 10, -4 }, { -4342, 10, -4 }, { 47924, 10, -4 }, { 44418, 10, -4 }, { -8204, 10, -4 }, { 32797, 10, -4 }, { -4989, 10, -4 }, { 35919, 10, -4 }, { -23779, 10, -4 }, { 37123, 10, -4 }, { 45152, 10, -4 }, { 37358, 10, -4 }, { 45351, 10, -4 }, { 41464, 10, -4 }, { -44239, 10, -4 }, { -43114, 10, -4 }, { -68597, 10, -4 }, { -66873, 10, -4 } }, y { { -71507, 10, -4 }, { 9386, 10, -4 }, { 5772, 10, -4 }, { -9875, 10, -4 }, { 2419, 10, -4 }, { 12575, 10, -4 }, { -1029, 10, -3 }, { -3906, 10, -4 }, { -2532, 10, -4 }, { 1922, 10, -4 }, { 7254, 10, -4 }, { -25309, 10, -4 }, { 8194, 10, -4 }, { 2059, 10, -4 }, { -34028, 10, -4 }, { -30362, 10, -4 }, { 22642, 10, -4 }, { -47799, 10, -4 }, { -44132, 10, -4 }, { -52851, 10, -4 }, { 32605, 10, -4 }, { 261, 10, -2 }, { 11835, 10, -4 }, { 46026, 10, -4 }, { 39521, 10, -4 }, { 49483, 10, -4 }, { 23469, 10, -4 }, { -529, 10, -4 }, { 2274, 10, -3 }, { -1259, 10, -4 }, { 10375, 10, -4 }, { -8811, 10, -4 }, { -1139, 10, -3 }, { -8349, 10, -4 }, { 6197, 10, -4 }, { 13201, 10, -4 }, { 14134, 10, -4 }, { 2273, 10, -4 }, { 7323, 10, -4 }, { -30226, 10, -4 }, { -23943, 10, -4 }, { -54456, 10, -4 }, { -47909, 10, -4 }, { 21964, 10, -4 }, { 30051, 10, -4 }, { 18432, 10, -4 }, { 53783, 10, -4 }, { 42214, 10, -4 }, { 59933, 10, -4 }, { 33167, 10, -4 }, { -9958, 10, -4 }, { 31899, 10, -4 }, { -10967, 10, -4 } }, z { { 325, 10, -4 }, { 4561, 10, -4 }, { -24724, 10, -4 }, { -53, 10, -2 }, { -2871, 10, -4 }, { -2229, 10, -4 }, { 5838, 10, -4 }, { -7531, 10, -4 }, { 9693, 10, -4 }, { -13198, 10, -4 }, { -5503, 10, -4 }, { 4479, 10, -4 }, { -3831, 10, -4 }, { -4369, 10, -4 }, { 7235, 10, -4 }, { 483, 10, -4 }, { 252, 10, -4 }, { 5997, 10, -4 }, { -754, 10, -4 }, { 2003, 10, -4 }, { -9263, 10, -4 }, { 13565, 10, -4 }, { -655, 10, -4 }, { -5464, 10, -4 }, { 17366, 10, -4 }, { 785, 10, -3 }, { 1427, 10, -4 }, { -1186, 10, -4 }, { 2981, 10, -4 }, { 368, 10, -4 }, { 2451, 10, -4 }, { 13719, 10, -4 }, { -14648, 10, -4 }, { 15085, 10, -4 }, { 15773, 10, -4 }, { 3413, 10, -4 }, { -14058, 10, -4 }, { 2257, 10, -4 }, { -14215, 10, -4 }, { 10362, 10, -4 }, { -1919, 10, -4 }, { 8184, 10, -4 }, { -3912, 10, -4 }, { -1713, 10, -4 }, { -19668, 10, -4 }, { 21073, 10, -4 }, { -12872, 10, -4 }, { 27733, 10, -4 }, { 10809, 10, -4 }, { 1861, 10, -4 }, { -2759, 10, -4 }, { 4598, 10, -4 }, { -68, 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 "02CBAEFD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 849321, 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 { 45672, 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 17761212111576618778", "10816530 23 18336829787917145651", "10937287 8 18338795740250233970", "11059845 2 17979325850527231056", "12107183 9 18191002682439874152", "12522641 24 18341055103949759489", "12788726 201 17107345114371220608", "13248334 5 18338235947393784930", "13533116 47 18265055739583883299", "13692114 37 18335979873734381450", "13835254 42 17256809422284744346", "13955234 65 18338798909920501707", "14400156 413 18337941287469401653", "14565420 104 18411698811802052417", "14790565 3 18266177416778173149", "14849402 71 18409730621542439160", "15142526 21 18268987751134803001", "15198563 99 17259066719129301846", "15400415 2 18337954605703420293", "16096371 109 18409731746797835121", "16114785 44 17981884460358845187", "17980427 26 18341878706830877406", "19319366 153 18343576365337028017", "19427546 62 18409449227716556291", "1979834 28 18041002838742634677", "21033648 29 18266458892145949600", "21049683 118 18192413376583820776", "21049683 271 18045792195708808174", "21120745 212 17187575945206090734", "21130935 74 18337961079046856187", "21716022 299 17685521765912651814", "22899556 105 17620491116713866654", "23523787 8 17901992691523465022", "23559900 14 18047748201261590763", "23845131 108 18337669848833170770", "27425 322 18271245035821614389", "34797466 226 17917721193159303549", "3627633 1 17113539770981824566", "44426701 97 18118397350716512450", "5219985 13 18268709583424990661", "5372103 7 14835262446564724048", "57634706 280 18128815416515148169", "6058803 2 18130217152670611245", "6371380 46 18411425038239468524", "653340 110 17977105978724644874", "6695519 79 18124061128357782963", "6697151 62 17686593781475808959", "6700243 42 16899093205450059676", "77188 2 17834674899002243106", "9555976 147 17474632498506792904", "9658208 31 18194129731736387996", "9777508 108 17978510059605379656", "9849439 229 18338233889887821561", "9962374 69 18266729196324277439", "9981440 41 18263926708081237121" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62815, 10, -2 }, { 1578, 10, -2 }, { 933, 10, -2 }, { 117, 10, -2 }, { 4686, 10, -2 }, { 1368, 10, -2 }, { -18, 10, -2 }, { -1775, 10, -2 }, { 274, 10, -2 }, { -1913, 10, -2 }, { 198, 10, -2 }, { -127, 10, -2 }, { -78, 10, -2 }, { 61, 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 { 1329827, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 5, 10, 118, 40, 114, 115, 70, 22, 120, 46, 108, 34, 97, 3, 63, 27, 74, 7, 76, 116, 125, 24, 87, 84, 61, 127, 94, 26, 117, 62, 39, 48, 12, 59, 106, 67, 124, 53, 73, 112, 58, 69, 75, 119, 23, 82, 57, 55, 72, 86, 50, 110, 113, 56, 96, 28, 85, 93, 42, 122, 98, 6, 64, 2, 111, 35, 47, 33, 66, 44, 100, 25, 21, 99, 14, 30, 126, 102, 83, 8, 91, 45, 51, 81, 88, 38, 79, 15, 20, 17, 123, 105, 4, 90, 121, 36, 54, 89, 104, 13, 29, 31, 52, 18, 103, 71, 107, 109, 60, 9, 43, 92, 77, 101, 80, 49, 19, 41, 32, 65, 68, 78, 95, 16, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.11", "10 0.57", "11 0.06", "12 -0.14", "13 0.44", "14 0.57", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.11", "20 0.11", "21 -0.15", "22 -0.15", "23 0.12", "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 0.11", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.55", "7 0.14", "8 0.06", "9 0.3" } }, { 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 { 78, 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 { "9", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 5 7 8 9 10 rings", "6 12 15 16 18 19 20 rings", "6 17 21 22 24 25 26 rings", "6 23 27 28 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }