PC-Compounds ::= { { id { id cid 70236842 }, 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 }, 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, 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, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 12, 20, 8, 10, 12, 9, 11, 39, 20, 25, 46, 19, 49, 50, 29, 31, 9, 33, 34, 35, 36, 13, 15, 12, 37, 38, 14, 40, 17, 18, 16, 41, 17, 20, 42, 19, 21, 22, 24, 43, 23, 44, 24, 27, 45, 26, 47, 48, 28, 29, 51, 52, 53, 30, 54, 55, 31, 56, 32, 57, 58, 59 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 9012, 10, -4 }, { 13346, 10, -4 }, { -8192, 10, -4 }, { -8699, 10, -4 }, { 23368, 10, -4 }, { -32545, 10, -4 }, { 58272, 10, -4 }, { -18949, 10, -4 }, { -14911, 10, -4 }, { -9293, 10, -4 }, { 382, 10, -3 }, { 1661, 10, -4 }, { -21724, 10, -4 }, { -2279, 10, -3 }, { 2074, 10, -4 }, { 1008, 10, -4 }, { -11425, 10, -4 }, { -35686, 10, -4 }, { -40299, 10, -4 }, { 12862, 10, -4 }, { -43552, 10, -4 }, { -52776, 10, -4 }, { -60639, 10, -4 }, { -56027, 10, -4 }, { 35683, 10, -4 }, { 46064, 10, -4 }, { -73977, 10, -4 }, { 52971, 10, -4 }, { 49057, 10, -4 }, { 62528, 10, -4 }, { 64784, 10, -4 }, { 74974, 10, -4 }, { -27329, 10, -4 }, { -22214, 10, -4 }, { -23796, 10, -4 }, { -8069, 10, -4 }, { 1095, 10, -3 }, { 8326, 10, -4 }, { -6759, 10, -4 }, { -30777, 10, -4 }, { 11854, 10, -4 }, { -12304, 10, -4 }, { -40123, 10, -4 }, { -56384, 10, -4 }, { -62051, 10, -4 }, { 22383, 10, -4 }, { 3937, 10, -3 }, { 33574, 10, -4 }, { -36127, 10, -4 }, { -23462, 10, -4 }, { -72897, 10, -4 }, { -78697, 10, -4 }, { -80798, 10, -4 }, { 50984, 10, -4 }, { 43999, 10, -4 }, { 67981, 10, -4 }, { 72307, 10, -4 }, { 75636, 10, -4 }, { 8485, 10, -3 } }, y { { -32736, 10, -4 }, { 2617, 10, -3 }, { -29447, 10, -4 }, { -57481, 10, -4 }, { 7601, 10, -4 }, { 14946, 10, -4 }, { 24248, 10, -4 }, { -36304, 10, -4 }, { -49863, 10, -4 }, { -15145, 10, -4 }, { -51126, 10, -4 }, { -36944, 10, -4 }, { -8918, 10, -4 }, { 4884, 10, -4 }, { -7572, 10, -4 }, { 6231, 10, -4 }, { 12458, 10, -4 }, { 11347, 10, -4 }, { 1618, 10, -3 }, { 14127, 10, -4 }, { 12697, 10, -4 }, { 22366, 10, -4 }, { 2372, 10, -3 }, { 18886, 10, -4 }, { 14131, 10, -4 }, { 13316, 10, -4 }, { 30341, 10, -4 }, { 1494, 10, -4 }, { 24311, 10, -4 }, { 1038, 10, -4 }, { 12582, 10, -4 }, { 12464, 10, -4 }, { -3755, 10, -3 }, { -30093, 10, -4 }, { -55132, 10, -4 }, { -48787, 10, -4 }, { -50918, 10, -4 }, { -56906, 10, -4 }, { -66936, 10, -4 }, { -14591, 10, -4 }, { -12268, 10, -4 }, { 23218, 10, -4 }, { 8994, 10, -4 }, { 26159, 10, -4 }, { 19897, 10, -4 }, { -2092, 10, -4 }, { 9243, 10, -4 }, { 2457, 10, -3 }, { 18538, 10, -4 }, { 10521, 10, -4 }, { 41149, 10, -4 }, { 28455, 10, -4 }, { 26523, 10, -4 }, { -7408, 10, -4 }, { 33816, 10, -4 }, { -8126, 10, -4 }, { 5073, 10, -4 }, { 22248, 10, -4 }, { 10033, 10, -4 } }, z { { 14916, 10, -4 }, { 5496, 10, -4 }, { -716, 10, -4 }, { -2784, 10, -4 }, { 15113, 10, -4 }, { -23498, 10, -4 }, { -966, 10, -3 }, { -8006, 10, -4 }, { -13497, 10, -4 }, { 1059, 10, -4 }, { 1028, 10, -4 }, { 5941, 10, -4 }, { -59, 10, -4 }, { 1659, 10, -4 }, { 3891, 10, -4 }, { 5608, 10, -4 }, { 4494, 10, -4 }, { 505, 10, -4 }, { -11741, 10, -4 }, { 856, 10, -3 }, { 11946, 10, -4 }, { -12544, 10, -4 }, { -1103, 10, -4 }, { 11143, 10, -4 }, { 18931, 10, -4 }, { 8113, 10, -4 }, { -1955, 10, -4 }, { 5687, 10, -4 }, { 233, 10, -4 }, { -4404, 10, -4 }, { -11726, 10, -4 }, { -22631, 10, -4 }, { -1026, 10, -4 }, { -1643, 10, -3 }, { -17138, 10, -4 }, { -22005, 10, -4 }, { -7294, 10, -4 }, { 917, 10, -3 }, { -6073, 10, -4 }, { -2054, 10, -4 }, { 3865, 10, -4 }, { 587, 10, -3 }, { 2158, 10, -3 }, { -2208, 10, -3 }, { 20132, 10, -4 }, { 17935, 10, -4 }, { 28021, 10, -4 }, { 21523, 10, -4 }, { -3225, 10, -3 }, { -2331, 10, -3 }, { -611, 10, -4 }, { -11658, 10, -4 }, { 5717, 10, -4 }, { 11591, 10, -4 }, { 1624, 10, -4 }, { -6392, 10, -4 }, { -30252, 10, -4 }, { -27504, 10, -4 }, { -18586, 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 "042FBAAA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1137954, 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 { 60897, 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 { "102385 1 17907856563006661520", "10369192 42 18187368709998895989", "10940486 97 18263368164791382148", "11445158 3 17828741977140274614", "11991303 11 18336267932821616543", "12516196 113 9079110072894321857", "12597179 24 18273498965928710470", "12643181 29 18343023298994534676", "12788726 201 17903898299592450682", "13008946 113 17978803302672026313", "13540713 4 17772746320060439448", "1361 87 17772779215499354468", "13690498 29 17979926226561476526", "13757389 114 18335991972593639188", "13782708 43 12390922680641877733", "13911987 19 18409159992209351749", "14117953 113 18339361843596107958", "14150023 79 18339921516146356923", "14790565 3 18411979135315850449", "14856354 85 16878231973013493000", "15183329 4 18272092677983723048", "15188451 53 12535348974547042964", "15230672 131 18409172104639475542", "15361156 5 17905898329061098902", "15392192 104 18334580102050478033", "15664445 248 17554618287812179343", "15927050 60 18343014498069371551", "16090146 7 18341631311966759096", "16993427 108 10591762026270256940", "19301679 30 8934735408411330248", "19958102 18 18267287897631188742", "20505436 4 17894914044806722792", "21033648 29 18341317985481049993", "21120745 212 17542794556499781237", "21307412 95 18059592286597629948", "22440779 20 17174080985878167442", "22849339 104 18340771558677557926", "23559900 14 18130787923665390944", "24771750 20 18265335014757078175", "249057 3 18334579023944776460", "3411729 13 18116430345814709361", "38570 142 18131350774512277809", "38695281 34 18410571756211260795", "4058900 60 18339931389975802417", "44062 13 18198630020017637662", "5265222 85 18264778825224358384", "5385378 56 18267864982886646065", "563151 40 18343015610665900255", "59755656 520 18059586814450397337", "613672 6 9150889533355874825", "6376802 90 18054780943715558480", "6669772 16 18271247118701917726", "6698420 124 18059872674272732593", "6898599 12 18264774448911257404", "9658208 31 18271514403422784440" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6219, 10, -1 }, { 1657, 10, -2 }, { 649, 10, -2 }, { 158, 10, -2 }, { 1135, 10, -2 }, { 1499, 10, -2 }, { 45, 10, -2 }, { -2364, 10, -2 }, { 63, 10, -1 }, { -377, 10, -2 }, { 108, 10, -2 }, { 103, 10, -2 }, { -57, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 134987, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3388, 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, 110, 27, 77, 70, 87, 88, 57, 62, 111, 23, 133, 135, 131, 124, 49, 91, 92, 106, 129, 42, 101, 94, 45, 98, 39, 90, 136, 66, 132, 59, 120, 35, 99, 24, 71, 118, 123, 64, 125, 30, 20, 126, 54, 134, 82, 89, 73, 52, 41, 114, 128, 56, 63, 46, 122, 69, 100, 61, 97, 112, 13, 130, 28, 80, 116, 47, 67, 31, 108, 96, 51, 17, 58, 55, 37, 79, 1, 117, 34, 115, 32, 36, 38, 76, 10, 26, 121, 12, 78, 43, 81, 83, 86, 8, 104, 105, 119, 60, 75, 14, 127, 95, 40, 65, 44, 33, 53, 102, 25, 29, 15, 103, 16, 85, 21, 68, 22, 93, 7, 19, 50, 113, 74, 72, 11, 48, 107, 4, 9, 109, 18, 5, 84, 6, 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 0.12", "11 0.33", "12 0.57", "13 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "19 0.1", "2 -0.57", "20 0.54", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.44", "26 -0.14", "27 0.14", "28 -0.15", "29 0.16", "3 -0.48", "30 -0.15", "31 0.17", "32 0.14", "39 0.36", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "49 0.4", "5 -0.73", "50 0.4", "54 0.15", "55 0.15", "56 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 10 13 14 15 16 17 rings", "6 18 19 21 22 23 24 rings", "6 3 4 8 9 11 12 rings", "6 7 26 28 29 30 31 rings" } } }, count { heavy-atom 32, 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 } } }