PC-Compounds ::= { { id { id cid 70233326 }, 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, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 11, 20, 8, 11, 12, 9, 10, 13, 20, 26, 48, 21, 52, 53, 30, 32, 9, 34, 35, 36, 37, 11, 38, 39, 14, 15, 40, 41, 42, 16, 43, 17, 44, 18, 19, 18, 20, 45, 21, 22, 23, 25, 46, 24, 47, 25, 28, 49, 27, 50, 51, 29, 30, 54, 55, 56, 31, 57, 58, 32, 59, 33, 60, 61, 62 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -9126, 10, -4 }, { -13566, 10, -4 }, { 8078, 10, -4 }, { 8642, 10, -4 }, { -23585, 10, -4 }, { 32425, 10, -4 }, { -62561, 10, -4 }, { 18874, 10, -4 }, { 1491, 10, -3 }, { -3964, 10, -4 }, { -1776, 10, -4 }, { 9151, 10, -4 }, { 6257, 10, -4 }, { 21576, 10, -4 }, { -2235, 10, -4 }, { 22615, 10, -4 }, { -1196, 10, -4 }, { 11229, 10, -4 }, { 35505, 10, -4 }, { -13072, 10, -4 }, { 40143, 10, -4 }, { 43336, 10, -4 }, { 52612, 10, -4 }, { 60442, 10, -4 }, { 55804, 10, -4 }, { -35922, 10, -4 }, { -46269, 10, -4 }, { 73771, 10, -4 }, { -49264, 10, -4 }, { -53137, 10, -4 }, { -58899, 10, -4 }, { -65204, 10, -4 }, { -75595, 10, -4 }, { 22188, 10, -4 }, { 27212, 10, -4 }, { 23951, 10, -4 }, { 814, 10, -3 }, { -11052, 10, -4 }, { -8657, 10, -4 }, { 15718, 10, -4 }, { 1737, 10, -4 }, { -334, 10, -4 }, { 30645, 10, -4 }, { -12007, 10, -4 }, { 12088, 10, -4 }, { 39886, 10, -4 }, { 56241, 10, -4 }, { -22591, 10, -4 }, { 61802, 10, -4 }, { -39626, 10, -4 }, { -33836, 10, -4 }, { 36025, 10, -4 }, { 23348, 10, -4 }, { 80577, 10, -4 }, { 78522, 10, -4 }, { 7267, 10, -3 }, { -44157, 10, -4 }, { -51236, 10, -4 }, { -61319, 10, -4 }, { -83875, 10, -4 }, { -79669, 10, -4 }, { -71286, 10, -4 } }, y { { 29956, 10, -4 }, { -28641, 10, -4 }, { 27091, 10, -4 }, { 5521, 10, -3 }, { -10331, 10, -4 }, { -16689, 10, -4 }, { -228, 10, -3 }, { 34136, 10, -4 }, { 4787, 10, -3 }, { 48717, 10, -4 }, { 34404, 10, -4 }, { 12745, 10, -4 }, { 69116, 10, -4 }, { 653, 10, -3 }, { 5113, 10, -4 }, { -7317, 10, -4 }, { -8733, 10, -4 }, { -14948, 10, -4 }, { -13765, 10, -4 }, { -16688, 10, -4 }, { -18264, 10, -4 }, { -15448, 10, -4 }, { -24446, 10, -4 }, { -26131, 10, -4 }, { -21633, 10, -4 }, { -16944, 10, -4 }, { -15811, 10, -4 }, { -32747, 10, -4 }, { -26625, 10, -4 }, { -3964, 10, -4 }, { -25279, 10, -4 }, { -13008, 10, -4 }, { -11196, 10, -4 }, { 28159, 10, -4 }, { 35178, 10, -4 }, { 53002, 10, -4 }, { 46931, 10, -4 }, { 48565, 10, -4 }, { 54093, 10, -4 }, { 74121, 10, -4 }, { 74694, 10, -4 }, { 69934, 10, -4 }, { 1224, 10, -3 }, { 9824, 10, -4 }, { -25744, 10, -4 }, { -12009, 10, -4 }, { -27978, 10, -4 }, { -723, 10, -4 }, { -22904, 10, -4 }, { -12305, 10, -4 }, { -27454, 10, -4 }, { -20044, 10, -4 }, { -12258, 10, -4 }, { -29158, 10, -4 }, { -30596, 10, -4 }, { -43587, 10, -4 }, { -36135, 10, -4 }, { 4823, 10, -4 }, { -3364, 10, -3 }, { -18182, 10, -4 }, { -1034, 10, -4 }, { -1292, 10, -3 } }, z { { 15921, 10, -4 }, { 4825, 10, -4 }, { 227, 10, -4 }, { -1007, 10, -4 }, { 14928, 10, -4 }, { -23719, 10, -4 }, { -395, 10, -3 }, { -6793, 10, -4 }, { -11955, 10, -4 }, { 2498, 10, -4 }, { 706, 10, -3 }, { 1604, 10, -4 }, { -4885, 10, -4 }, { 347, 10, -4 }, { 4193, 10, -4 }, { 1681, 10, -4 }, { 5527, 10, -4 }, { 4273, 10, -4 }, { 383, 10, -4 }, { 8224, 10, -4 }, { -1198, 10, -3 }, { 11804, 10, -4 }, { -12921, 10, -4 }, { -1501, 10, -4 }, { 10862, 10, -4 }, { 18529, 10, -4 }, { 771, 10, -3 }, { -2502, 10, -4 }, { -503, 10, -4 }, { 5596, 10, -4 }, { -10438, 10, -4 }, { -11739, 10, -4 }, { -22299, 10, -4 }, { -15366, 10, -4 }, { 27, 10, -3 }, { -15453, 10, -4 }, { -2055, 10, -3 }, { -5878, 10, -4 }, { 1083, 10, -3 }, { -7233, 10, -4 }, { 3393, 10, -4 }, { -13605, 10, -4 }, { -1462, 10, -4 }, { 4271, 10, -4 }, { 5352, 10, -4 }, { 21528, 10, -4 }, { -22549, 10, -4 }, { 18024, 10, -4 }, { 19836, 10, -4 }, { 27741, 10, -4 }, { 20837, 10, -4 }, { -32558, 10, -4 }, { -23433, 10, -4 }, { 5294, 10, -4 }, { -12134, 10, -4 }, { -1465, 10, -4 }, { 727, 10, -4 }, { 11682, 10, -4 }, { -16911, 10, -4 }, { -2073, 10, -3 }, { -22109, 10, -4 }, { -32213, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042FACEE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1202939, 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 { 55822, 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 18409455769315946626", "10556698 54 17827317122588777045", "10815517 723 18126582123794734441", "10930396 42 18196908086225416410", "11331351 85 18059304153978492385", "11386260 185 18266440149308869685", "11720765 8 18338514243709646317", "11828422 8 17829057841672166237", "12166972 35 18272931661284860387", "12218070 45 17912943690393006169", "12788726 201 18042969778997797762", "13540713 4 17752491121190871179", "13590594 115 18409454661177428625", "13757389 114 17687771349918454340", "13782708 43 17896326986011109763", "14068700 675 18272932700328919987", "14347329 18 16226312739209224599", "14508225 48 18410017610845876624", "14674994 50 18055365643325500457", "15021287 119 18343299288876704031", "15082195 135 18052248785721900403", "15183329 4 18261107453036848651", "15198563 99 18265897960610379924", "15320295 44 18054215812488482695", "15950262 2 14638264137721351692", "15979999 66 18409448115573475060", "16087824 20 18121223074499690633", "16664035 7 18411133599244833032", "16988056 13 18263078967062462236", "16992727 255 17824261488984794037", "16993089 31 16271099082161794486", "18222031 100 18341899588730527946", "20238998 120 18409444808823345984", "21133665 82 17616262820574776300", "21304303 172 18339084766022141632", "21424621 283 10809348836451477502", "21968339 14 18125436668775250253", "23536364 44 18262792952779430247", "23559900 14 18337951315774185923", "23929065 36 18193265300848377192", "24771293 8 18272089426835099888", "24771750 20 17613450251832592516", "249057 3 18343016676176504927", "255183 313 17766585463809097705", "3103668 31 18191303767657119637", "3534868 343 18189351104163373446", "376196 1 17468753438868670536", "3882209 13 18410569578789844704", "4046055 4 18264213521824018412", "4339292 15 18200314300498020638", "4353968 344 18123471580100197286", "437815 12 18407758131794605623", "4394409 98 17248957736731779980", "4408954 87 17053328934013813217", "44317340 157 18193836175491576471", "44802255 64 16966619737239150909", "46939830 39 17749396948887189573", "508180 173 18335411345509453777", "5219985 13 17183629230616443285", "58902169 19 18201990067823753183", "5969126 39 18340769222257813038", "6004065 56 18338794632080886146", "6086070 43 18261106400922738563", "613672 6 18338811051867647650", "6697151 62 18263065738937671803", "6698420 124 7997681030987537798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64248, 10, -2 }, { 1608, 10, -2 }, { 791, 10, -2 }, { 155, 10, -2 }, { 1262, 10, -2 }, { 2127, 10, -2 }, { 41, 10, -2 }, { -2582, 10, -2 }, { 644, 10, -2 }, { -512, 10, -2 }, { 126, 10, -2 }, { 99, 10, -2 }, { -7, 10, -1 }, { -44, 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 { 1390302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3525, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 111, 159, 37, 172, 90, 145, 20, 153, 73, 152, 60, 169, 112, 133, 135, 80, 122, 94, 141, 109, 166, 101, 132, 70, 123, 170, 171, 165, 65, 163, 102, 175, 100, 148, 15, 78, 89, 128, 77, 162, 138, 120, 144, 124, 23, 72, 115, 36, 66, 125, 42, 30, 176, 79, 139, 96, 173, 14, 155, 126, 61, 174, 136, 161, 168, 117, 58, 43, 47, 74, 52, 87, 108, 167, 110, 22, 64, 146, 98, 12, 130, 41, 164, 86, 59, 160, 88, 116, 157, 121, 150, 134, 151, 92, 143, 46, 54, 95, 32, 140, 75, 107, 149, 56, 51, 49, 44, 55, 137, 76, 142, 156, 68, 62, 69, 11, 93, 29, 13, 103, 50, 45, 158, 10, 33, 19, 71, 127, 83, 31, 81, 24, 67, 106, 21, 97, 118, 25, 91, 57, 28, 18, 105, 9, 63, 119, 16, 53, 99, 85, 131, 26, 129, 27, 48, 40, 5, 113, 8, 154, 34, 114, 35, 84, 7, 82, 147, 4, 17, 39, 6, 38, 1, 104, 3 } } } } }, 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 -0.57", "10 0.33", "11 0.57", "12 0.12", "13 0.27", "14 -0.15", "15 -0.15", "17 0.09", "18 -0.15", "2 -0.57", "20 0.54", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 0.44", "27 -0.14", "28 0.14", "29 -0.15", "3 -0.48", "30 0.16", "31 -0.15", "32 0.17", "33 0.14", "4 -0.81", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.73", "52 0.4", "53 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.9", "7 -0.62", "8 0.3", "9 0.27" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 12 14 15 16 17 18 rings", "6 19 21 22 23 24 25 rings", "6 3 4 8 9 10 11 rings", "6 7 27 29 30 31 32 rings" } } }, count { heavy-atom 33, 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 4 } } }