PC-Compounds ::= { { id { id cid 67562672 }, 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 { cl, s, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 32, 32, 33, 34, 35, 35, 36, 36 }, aid2 { 37, 34, 37, 17, 10, 33, 14, 15, 16, 11, 17, 47, 18, 19, 22, 20, 54, 55, 28, 29, 27, 12, 13, 38, 14, 39, 40, 15, 41, 42, 43, 44, 45, 46, 23, 24, 18, 20, 21, 25, 21, 26, 27, 48, 49, 28, 50, 29, 51, 30, 52, 31, 53, 32, 56, 57, 31, 58, 59, 33, 60, 34, 35, 36, 61, 37, 62 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, 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 { { -56641, 10, -4 }, { -27747, 10, -4 }, { 21513, 10, -4 }, { 1788, 10, -4 }, { -25583, 10, -4 }, { 9249, 10, -4 }, { 34943, 10, -4 }, { 374, 10, -2 }, { -59253, 10, -4 }, { 15096, 10, -4 }, { -186, 10, -3 }, { -12565, 10, -4 }, { -7993, 10, -4 }, { -20426, 10, -4 }, { -1579, 10, -3 }, { -36821, 10, -4 }, { 20142, 10, -4 }, { 30867, 10, -4 }, { 45027, 10, -4 }, { 38391, 10, -4 }, { 47398, 10, -4 }, { 29444, 10, -4 }, { -48751, 10, -4 }, { -36093, 10, -4 }, { 52162, 10, -4 }, { 57369, 10, -4 }, { 16159, 10, -4 }, { -59578, 10, -4 }, { -47487, 10, -4 }, { 62003, 10, -4 }, { 64583, 10, -4 }, { 3967, 10, -4 }, { -4737, 10, -4 }, { -18523, 10, -4 }, { -26092, 10, -4 }, { -39645, 10, -4 }, { -41917, 10, -4 }, { 2061, 10, -4 }, { -19615, 10, -4 }, { -8122, 10, -4 }, { -215, 10, -4 }, { -14843, 10, -4 }, { -28494, 10, -4 }, { -14006, 10, -4 }, { -8916, 10, -4 }, { -208, 10, -2 }, { 8861, 10, -4 }, { 28532, 10, -4 }, { 36592, 10, -4 }, { -49781, 10, -4 }, { -27023, 10, -4 }, { 50244, 10, -4 }, { 59507, 10, -4 }, { 43251, 10, -4 }, { 30734, 10, -4 }, { -69118, 10, -4 }, { -47435, 10, -4 }, { 6772, 10, -3 }, { 72284, 10, -4 }, { 197, 10, -3 }, { -22287, 10, -4 }, { -47297, 10, -4 } }, y { { -40557, 10, -4 }, { -34022, 10, -4 }, { 8197, 10, -4 }, { -26898, 10, -4 }, { 22431, 10, -4 }, { 18068, 10, -4 }, { -4959, 10, -4 }, { 29871, 10, -4 }, { 21477, 10, -4 }, { -23408, 10, -4 }, { 2232, 10, -3 }, { 1145, 10, -3 }, { 35288, 10, -4 }, { 9563, 10, -4 }, { 33242, 10, -4 }, { 22114, 10, -4 }, { 11269, 10, -4 }, { 7828, 10, -4 }, { -4843, 10, -4 }, { 16392, 10, -4 }, { 8512, 10, -4 }, { -16891, 10, -4 }, { 16618, 10, -4 }, { 27294, 10, -4 }, { -15432, 10, -4 }, { 11468, 10, -4 }, { -21011, 10, -4 }, { 16541, 10, -4 }, { 2674, 10, -3 }, { -12257, 10, -4 }, { 978, 10, -4 }, { -22809, 10, -4 }, { -26504, 10, -4 }, { -29587, 10, -4 }, { -29506, 10, -4 }, { -33133, 10, -4 }, { -35846, 10, -4 }, { 24255, 10, -4 }, { 14296, 10, -4 }, { 1913, 10, -4 }, { 42859, 10, -4 }, { 39274, 10, -4 }, { 241, 10, -3 }, { 5121, 10, -4 }, { 30967, 10, -4 }, { 42714, 10, -4 }, { 19759, 10, -4 }, { -15069, 10, -4 }, { -25118, 10, -4 }, { 12588, 10, -4 }, { 31564, 10, -4 }, { -25787, 10, -4 }, { 2173, 10, -3 }, { 3569, 10, -3 }, { 3497, 10, -3 }, { 12393, 10, -4 }, { 3061, 10, -3 }, { -20249, 10, -4 }, { 3197, 10, -4 }, { -2158, 10, -3 }, { -2698, 10, -3 }, { -33697, 10, -4 } }, z { { -8504, 10, -4 }, { -10547, 10, -4 }, { 29047, 10, -4 }, { -9946, 10, -4 }, { 3444, 10, -4 }, { 12022, 10, -4 }, { 4841, 10, -4 }, { -373, 10, -4 }, { -21575, 10, -4 }, { -7997, 10, -4 }, { 20206, 10, -4 }, { 21294, 10, -4 }, { 14933, 10, -4 }, { 8309, 10, -4 }, { 1932, 10, -4 }, { -4908, 10, -4 }, { 17235, 10, -4 }, { 7548, 10, -4 }, { -453, 10, -3 }, { -156, 10, -4 }, { -7854, 10, -4 }, { 10942, 10, -4 }, { -347, 10, -4 }, { -17791, 10, -4 }, { -1026, 10, -3 }, { -17362, 10, -4 }, { 5103, 10, -4 }, { -8993, 10, -4 }, { -25656, 10, -4 }, { -19664, 10, -4 }, { -23176, 10, -4 }, { 11864, 10, -4 }, { 1954, 10, -4 }, { 3181, 10, -4 }, { 14689, 10, -4 }, { 12206, 10, -4 }, { -1108, 10, -4 }, { 30269, 10, -4 }, { 29218, 10, -4 }, { 2433, 10, -3 }, { 13367, 10, -4 }, { 22532, 10, -4 }, { 10257, 10, -4 }, { 601, 10, -4 }, { -6305, 10, -4 }, { -436, 10, -4 }, { 2012, 10, -4 }, { 21704, 10, -4 }, { 9918, 10, -4 }, { 9672, 10, -4 }, { -21923, 10, -4 }, { -7678, 10, -4 }, { -20213, 10, -4 }, { -6293, 10, -4 }, { 5348, 10, -4 }, { -5908, 10, -4 }, { -35793, 10, -4 }, { -24314, 10, -4 }, { -30517, 10, -4 }, { 22411, 10, -4 }, { 24509, 10, -4 }, { 19845, 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 "0406ECB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 788287, 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 { 71141, 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 { "10670039 82 18335707199424851862", "11991303 11 18187364303557226023", "12539747 363 17028555129249515827", "12788726 201 17970054750541850651", "13165053 103 16842499842946208662", "13911987 19 18265897960979605425", "14347329 18 18333725823288845271", "14930077 153 17751099078575556668", "14932702 115 18270949198706569097", "15001296 14 18188768486752811101", "15968369 153 17915438675617677939", "15975801 100 17677035838279728997", "16067689 391 17416137070437058958", "17138139 8 17916010275155438800", "17852330 162 18265346165578777892", "18603816 31 14688943549397115318", "19311894 1 18127151696887931616", "20764821 26 18267001930804540699", "20775438 99 17914868028598137492", "221357 26 18199196259747722238", "23536364 44 18272374191155547319", "23576562 1 18115888411690604004", "24941158 1 14997943781131883891", "4058900 60 18048038467772820009", "437795 70 18265605658580362699", "463206 1 18200014171781335233", "508706 21 18336819892655451131", "5171179 24 18057034938246332283", "66674814 147 17908989803481415950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72554, 10, -2 }, { 1436, 10, -2 }, { 585, 10, -2 }, { 233, 10, -2 }, { 664, 10, -2 }, { 212, 10, -2 }, { 1, 10, -1 }, { -1, 10, -1 }, { 117, 10, -1 }, { -964, 10, -2 }, { 34, 10, -2 }, { 28, 10, -2 }, { -122, 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 { 1581347, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3987, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 23, 171, 168, 27, 162, 28, 158, 142, 64, 88, 77, 93, 78, 42, 135, 72, 55, 11, 100, 12, 97, 163, 61, 119, 109, 166, 124, 50, 104, 65, 178, 90, 24, 129, 83, 154, 53, 136, 8, 51, 169, 45, 140, 81, 176, 40, 149, 145, 101, 125, 177, 66, 86, 2, 102, 43, 121, 80, 110, 31, 6, 95, 150, 30, 60, 73, 172, 3, 57, 134, 91, 48, 117, 127, 38, 14, 108, 165, 76, 39, 52, 146, 130, 174, 137, 103, 112, 71, 7, 25, 159, 181, 63, 138, 161, 106, 113, 141, 128, 41, 44, 182, 82, 59, 143, 94, 131, 147, 62, 157, 47, 155, 114, 132, 156, 139, 151, 19, 167, 170, 49, 120, 148, 70, 46, 92, 84, 22, 10, 79, 58, 16, 179, 107, 164, 87, 29, 111, 69, 34, 133, 9, 26, 116, 160, 20, 4, 144, 123, 68, 17, 74, 152, 13, 35, 98, 32, 115, 33, 126, 99, 36, 180, 175, 173, 54, 21, 118, 67, 18, 105, 153, 122, 15, 56, 85, 96, 89, 75, 5, 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 { "48", "1 -0.12", "10 -0.41", "11 0.3", "14 0.37", "15 0.37", "16 0.1", "17 0.71", "18 -0.24", "19 -0.15", "2 -0.08", "20 0.08", "22 0.44", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.11", "28 0.16", "29 0.16", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.14", "34 0.04", "35 -0.15", "36 -0.15", "37 0.16", "4 -0.02", "47 0.37", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "7 0.05", "8 -0.88", "9 -0.62" } }, { 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 { "14", "1 10 acceptor", "1 3 acceptor", "1 5 cation", "1 6 donor", "1 7 cation", "1 8 cation", "1 8 donor", "1 9 acceptor", "5 2 34 35 36 37 rings", "5 4 10 27 32 33 rings", "5 7 18 19 20 21 rings", "6 19 21 25 26 30 31 rings", "6 5 11 12 13 14 15 rings", "6 9 16 23 24 28 29 rings" } } }, count { heavy-atom 37, 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 5 } } }