PC-Compounds ::= { { id { id cid 530 }, 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 }, element { o, o, o, o, o, o, n, n, n, 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, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 32, 32, 32 }, aid2 { 21, 31, 33, 57, 33, 34, 58, 34, 15, 18, 20, 16, 19, 40, 17, 22, 41, 19, 23, 43, 21, 23, 26, 31, 51, 20, 52, 23, 55, 56, 16, 17, 35, 36, 37, 38, 39, 19, 21, 42, 24, 25, 29, 44, 30, 45, 27, 33, 46, 32, 47, 48, 29, 30, 31, 49, 50, 34, 53, 54 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 16, bottom 17, below 35, parity any, type tetrahedral }, tetrahedral { center 26, above 12, top 27, bottom 33, below 46, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 47919, 10, -4 }, { -36062, 10, -4 }, { -74402, 10, -4 }, { -56707, 10, -4 }, { -80502, 10, -4 }, { -83555, 10, -4 }, { 44389, 10, -4 }, { 55421, 10, -4 }, { 16283, 10, -4 }, { 65944, 10, -4 }, { 64389, 10, -4 }, { -44229, 10, -4 }, { 34575, 10, -4 }, { 78533, 10, -4 }, { 38373, 10, -4 }, { 48688, 10, -4 }, { 25661, 10, -4 }, { 52583, 10, -4 }, { 57956, 10, -4 }, { 41944, 10, -4 }, { 54766, 10, -4 }, { 3847, 10, -4 }, { 69347, 10, -4 }, { -4775, 10, -4 }, { -278, 10, -4 }, { -57679, 10, -4 }, { -66943, 10, -4 }, { -2119, 10, -3 }, { -17219, 10, -4 }, { -12721, 10, -4 }, { -34159, 10, -4 }, { -69241, 10, -4 }, { -6261, 10, -3 }, { -78348, 10, -4 }, { 3559, 10, -3 }, { 56226, 10, -4 }, { 43971, 10, -4 }, { 21234, 10, -4 }, { 28179, 10, -4 }, { 59919, 10, -4 }, { 18314, 10, -4 }, { 47601, 10, -4 }, { 69871, 10, -4 }, { -1787, 10, -4 }, { 6, 10, -1 }, { -57018, 10, -4 }, { -76696, 10, -4 }, { -62887, 10, -4 }, { -23362, 10, -4 }, { -15649, 10, -4 }, { -42453, 10, -4 }, { 3504, 10, -3 }, { -59657, 10, -4 }, { -73757, 10, -4 }, { 8186, 10, -3 }, { 82249, 10, -4 }, { -77506, 10, -4 }, { -86545, 10, -4 } }, y { { 18729, 10, -4 }, { 13195, 10, -4 }, { 27366, 10, -4 }, { 21016, 10, -4 }, { -29325, 10, -4 }, { -19353, 10, -4 }, { -934, 10, -3 }, { -1763, 10, -3 }, { -10927, 10, -4 }, { 3915, 10, -4 }, { 20928, 10, -4 }, { 9473, 10, -4 }, { -15291, 10, -4 }, { 22979, 10, -4 }, { -2115, 10, -3 }, { -27691, 10, -4 }, { -1693, 10, -3 }, { -84, 10, -3 }, { -4806, 10, -4 }, { -7887, 10, -4 }, { 13636, 10, -4 }, { -5954, 10, -4 }, { 16194, 10, -4 }, { -189, 10, -4 }, { -6607, 10, -4 }, { 14127, 10, -4 }, { 301, 10, -3 }, { 409, 10, -3 }, { 4802, 10, -4 }, { -1615, 10, -4 }, { 9305, 10, -4 }, { -8695, 10, -4 }, { 20911, 10, -4 }, { -19449, 10, -4 }, { -28833, 10, -4 }, { -3293, 10, -3 }, { -3511, 10, -3 }, { -25806, 10, -4 }, { -9864, 10, -4 }, { -20365, 10, -4 }, { -1083, 10, -3 }, { 181, 10, -4 }, { 506, 10, -4 }, { 507, 10, -4 }, { -10984, 10, -4 }, { 2192, 10, -3 }, { 7367, 10, -4 }, { -967, 10, -4 }, { 9443, 10, -4 }, { -2305, 10, -4 }, { 5454, 10, -4 }, { -11864, 10, -4 }, { -13423, 10, -4 }, { -4973, 10, -4 }, { 32154, 10, -4 }, { 19057, 10, -4 }, { 31891, 10, -4 }, { -36228, 10, -4 } }, z { { 1607, 10, -3 }, { -21649, 10, -4 }, { 7849, 10, -4 }, { 20563, 10, -4 }, { 5355, 10, -4 }, { -14794, 10, -4 }, { 10877, 10, -4 }, { -13209, 10, -4 }, { 5626, 10, -4 }, { -15701, 10, -4 }, { 448, 10, -4 }, { -268, 10, -4 }, { 31759, 10, -4 }, { -18233, 10, -4 }, { 4067, 10, -4 }, { -5269, 10, -4 }, { -3347, 10, -4 }, { 3148, 10, -4 }, { -8677, 10, -4 }, { 2419, 10, -3 }, { 7247, 10, -4 }, { 1778, 10, -4 }, { -1066, 10, -3 }, { 11231, 10, -4 }, { -11621, 10, -4 }, { -2778, 10, -4 }, { -7852, 10, -4 }, { -5971, 10, -4 }, { 7381, 10, -4 }, { -15473, 10, -4 }, { -9989, 10, -4 }, { 1792, 10, -4 }, { 9838, 10, -4 }, { -3728, 10, -4 }, { 11406, 10, -4 }, { 733, 10, -4 }, { -11799, 10, -4 }, { -8036, 10, -4 }, { -11351, 10, -4 }, { -21879, 10, -4 }, { 15554, 10, -4 }, { 29061, 10, -4 }, { -24403, 10, -4 }, { 21667, 10, -4 }, { -19333, 10, -4 }, { -10475, 10, -4 }, { -10391, 10, -4 }, { -17251, 10, -4 }, { 15042, 10, -4 }, { -25918, 10, -4 }, { 888, 10, -3 }, { 41418, 10, -4 }, { 4203, 10, -4 }, { 11053, 10, -4 }, { -15477, 10, -4 }, { -26816, 10, -4 }, { 1598, 10, -3 }, { 1882, 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 "0000021200000033" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1048957, 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 { 106881, 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 { "11007060 377 17967816038121146579", "11115154 58 13110968652174284274", "11315181 36 18409167702513755389", "11719270 70 13623531234035289809", "11724838 91 17821728351606659254", "11991303 11 16415468368506987581", "1200032 147 18335144198727901040", "12120059 9 14273448206722964673", "13533116 47 17096082459974623650", "14444916 359 15051739702967074877", "14856354 85 17489582407837645375", "15183329 4 13758350055777720121", "15475509 8 14117802439768797363", "1577012 14 18412263909360590369", "17899979 129 18201999984893170352", "20105231 36 16343990221244165031", "21130935 74 18410576145990155531", "21781051 124 16702304576588694718", "23389318 12 18188203304017711455", "23424782 7 18410012165207361199", "24771293 8 17749112196534109020", "335507 130 18060131067947299607", "34797466 226 18334297522438685046", "394071 54 17967538978197223844", "397830 11 18114758091623661617", "3986486 107 18129961035292294724", "4073 2 18341616972009642291", "4625314 4 18265895761792742103", "4760202 70 18127403669787021255", "5109719 28 17386016082822847356", "531348 171 8214136366383556201", "5381727 24 18333726928187502626", "6126387 218 8790889566771966342", "9831232 110 18057045696813342774", "9962374 69 17459173115595621874" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62464, 10, -2 }, { 2725, 10, -2 }, { 283, 10, -2 }, { 198, 10, -2 }, { 2515, 10, -2 }, { 24, 10, -2 }, { 84, 10, -2 }, { -301, 10, -2 }, { -4, 10, 0 }, { 102, 10, -2 }, { 17, 10, -2 }, { -175, 10, -2 }, { -11, 10, -2 }, { -242, 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 { 1324924, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3428, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 51, 39, 105, 125, 101, 118, 132, 71, 6, 83, 179, 172, 53, 77, 139, 100, 88, 178, 120, 37, 161, 15, 104, 173, 108, 58, 47, 22, 62, 129, 174, 40, 90, 19, 28, 57, 119, 89, 133, 59, 122, 70, 92, 126, 145, 81, 9, 109, 12, 102, 136, 103, 128, 94, 50, 97, 68, 32, 150, 124, 63, 10, 25, 162, 95, 27, 43, 54, 116, 137, 167, 98, 112, 20, 163, 79, 142, 76, 84, 164, 152, 35, 8, 135, 61, 148, 114, 5, 106, 110, 2, 16, 55, 121, 113, 115, 86, 144, 49, 175, 141, 160, 156, 80, 64, 171, 42, 56, 127, 165, 123, 146, 24, 143, 147, 34, 169, 52, 153, 67, 13, 130, 31, 99, 78, 73, 26, 157, 72, 11, 85, 134, 41, 45, 138, 33, 111, 14, 7, 46, 74, 29, 82, 3, 149, 18, 38, 93, 65, 21, 117, 30, 48, 159, 151, 23, 1, 60, 17, 131, 36, 96, 91, 158, 87, 170, 66, 177, 75, 166, 107, 140, 69, 44, 4, 155, 168, 154, 176 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 -0.55", "11 -0.66", "12 -0.73", "13 -0.85", "14 -0.85", "15 0.37", "16 0.37", "17 0.37", "18 0.11", "19 0.2", "2 -0.57", "20 0.44", "21 0.77", "22 0.1", "23 0.55", "24 -0.15", "25 -0.15", "26 0.36", "28 0.09", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.54", "32 0.06", "33 0.66", "34 0.66", "4 -0.57", "40 0.4", "41 0.4", "42 0.06", "43 0.4", "44 0.15", "45 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.37", "52 0.4", "55 0.4", "56 0.4", "57 0.5", "58 0.5", "6 -0.57", "7 -0.52", "8 -0.87", "9 -0.87" } }, { 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 { 118, 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 { "21", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 12 donor", "1 13 donor", "1 14 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "3 3 4 33 anion", "3 5 6 34 anion", "3 7 13 20 cation", "6 10 11 18 19 21 23 rings", "6 22 24 25 28 29 30 rings", "6 7 8 15 16 18 19 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 27 } } }