PC-Compounds ::= { { id { id cid 43955024 }, 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 { s, o, o, o, 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, 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, 1, 1, 1, 2, 2, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 3, 4, 9, 11, 14, 23, 13, 21, 12, 13, 15, 21, 24, 44, 10, 14, 32, 13, 33, 34, 12, 16, 17, 18, 21, 35, 36, 19, 37, 20, 38, 22, 39, 20, 40, 41, 23, 42, 43, 25, 45, 46, 26, 47, 48, 27, 28, 29, 49, 30, 50, 31, 51, 31, 52, 53 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 14, below 32, 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 }, conformers { { x { { -2825, 10, -3 }, { -48201, 10, -4 }, { -35537, 10, -4 }, { -27064, 10, -4 }, { -19212, 10, -4 }, { 12055, 10, -4 }, { -5181, 10, -4 }, { 27084, 10, -4 }, { -3489, 10, -3 }, { -25048, 10, -4 }, { -11707, 10, -4 }, { -2109, 10, -4 }, { -16447, 10, -4 }, { -48361, 10, -4 }, { 4673, 10, -4 }, { -822, 10, -3 }, { 11218, 10, -4 }, { -61264, 10, -4 }, { 4989, 10, -4 }, { 14716, 10, -4 }, { 14687, 10, -4 }, { -69566, 10, -4 }, { -61144, 10, -4 }, { 38634, 10, -4 }, { 51761, 10, -4 }, { 52786, 10, -4 }, { 48182, 10, -4 }, { 58333, 10, -4 }, { 49128, 10, -4 }, { 59278, 10, -4 }, { 54676, 10, -4 }, { -36943, 10, -4 }, { -30435, 10, -4 }, { -18293, 10, -4 }, { -271, 10, -4 }, { 9495, 10, -4 }, { -15537, 10, -4 }, { 19264, 10, -4 }, { -64325, 10, -4 }, { 7713, 10, -4 }, { 25029, 10, -4 }, { -80339, 10, -4 }, { -62705, 10, -4 }, { 27929, 10, -4 }, { 37646, 10, -4 }, { 38447, 10, -4 }, { 60175, 10, -4 }, { 52896, 10, -4 }, { 43863, 10, -4 }, { 61932, 10, -4 }, { 45535, 10, -4 }, { 63587, 10, -4 }, { 55399, 10, -4 } }, y { { 13813, 10, -4 }, { -10601, 10, -4 }, { 2636, 10, -3 }, { 5746, 10, -4 }, { -25246, 10, -4 }, { -22994, 10, -4 }, { -6911, 10, -4 }, { -22599, 10, -4 }, { 4155, 10, -4 }, { -5955, 10, -4 }, { 17227, 10, -4 }, { 6967, 10, -4 }, { -1348, 10, -3 }, { -1253, 10, -4 }, { -14933, 10, -4 }, { 30597, 10, -4 }, { 10704, 10, -4 }, { 1318, 10, -4 }, { 3395, 10, -3 }, { 24032, 10, -4 }, { -2073, 10, -3 }, { -6985, 10, -4 }, { -14037, 10, -4 }, { -27547, 10, -4 }, { -2217, 10, -3 }, { -7136, 10, -4 }, { 73, 10, -3 }, { -1103, 10, -4 }, { 14628, 10, -4 }, { 12794, 10, -4 }, { 2066, 10, -3 }, { 11452, 10, -4 }, { -1337, 10, -3 }, { -932, 10, -4 }, { -23308, 10, -4 }, { -8821, 10, -4 }, { 38598, 10, -4 }, { 3482, 10, -4 }, { 83, 10, -2 }, { 44312, 10, -4 }, { 26647, 10, -4 }, { -7736, 10, -4 }, { -21474, 10, -4 }, { -21365, 10, -4 }, { -24997, 10, -4 }, { -3847, 10, -3 }, { -26695, 10, -4 }, { -25307, 10, -4 }, { -3827, 10, -4 }, { -7124, 10, -4 }, { 20753, 10, -4 }, { 17493, 10, -4 }, { 31481, 10, -4 } }, z { { -5387, 10, -4 }, { -6159, 10, -4 }, { -5744, 10, -4 }, { -17381, 10, -4 }, { 1268, 10, -4 }, { 12955, 10, -4 }, { -132, 10, -3 }, { -477, 10, -3 }, { 8042, 10, -4 }, { 13844, 10, -4 }, { 32, 10, -4 }, { 681, 10, -4 }, { 3827, 10, -4 }, { 3704, 10, -4 }, { -8591, 10, -4 }, { 2311, 10, -4 }, { 3227, 10, -4 }, { 7717, 10, -4 }, { 5152, 10, -4 }, { 5523, 10, -4 }, { 1171, 10, -4 }, { -185, 10, -4 }, { -8466, 10, -4 }, { 2372, 10, -4 }, { -3274, 10, -4 }, { -2484, 10, -4 }, { -13045, 10, -4 }, { 8802, 10, -4 }, { -12319, 10, -4 }, { 9528, 10, -4 }, { -1032, 10, -4 }, { 16007, 10, -4 }, { 19888, 10, -4 }, { 20891, 10, -4 }, { -13638, 10, -4 }, { -16306, 10, -4 }, { 1754, 10, -4 }, { 3889, 10, -4 }, { 15375, 10, -4 }, { 6921, 10, -4 }, { 7688, 10, -4 }, { 115, 10, -4 }, { -16142, 10, -4 }, { -14819, 10, -4 }, { 12986, 10, -4 }, { 1568, 10, -4 }, { 2122, 10, -4 }, { -13734, 10, -4 }, { -21913, 10, -4 }, { 17102, 10, -4 }, { -20535, 10, -4 }, { 18321, 10, -4 }, { -46, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "029EB35000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 783553, 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 { 50778, 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 { "10906281 52 18269293334211189435", "11112241 14 16915362532935330872", "11135609 187 18339081622038373112", "11578080 2 17169528737462105357", "12107698 1 18337955572414115730", "12166972 35 18041287578041715766", "12516196 113 18413108355475168195", "13402501 40 18409167731259708544", "13533116 47 18409172082821442526", "1361 2 18343023302593825710", "13617811 41 18261390091622447781", "14394314 77 18343026575158855073", "14784336 7 17844810480618215689", "14787075 74 18334298647366785947", "14790565 3 17620480112437506201", "14840074 17 17989208152723787212", "15183329 4 18409452517709062221", "15927050 60 17767121273911270748", "16067689 302 18267875063359953815", "17492 89 18124315996096931638", "19319366 153 18113613491256048234", "20721686 56 18409452479629486786", "21279426 13 18338233747969473124", "21792934 111 18339634530019841089", "22149856 69 18271536312034974665", "23352939 185 18272938206382041539", "23559900 14 18267298910565743025", "24771293 8 18130504227704901728", "24771750 20 17828778570166444533", "27425 322 15865201384859792356", "3004659 81 18187367632373106084", "3178227 256 18337123366433228633", "329604 57 18335987484494791022", "34797466 226 16056884654140684562", "350125 39 18411419501705188601", "392239 28 18265902345660985378", "4093350 32 17132123441646701852", "59755656 215 18410012173390750041", "6004065 56 18270116954187403209", "6669772 16 18197210576055144604" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60251, 10, -2 }, { 1568, 10, -2 }, { 348, 10, -2 }, { 112, 10, -2 }, { 225, 10, -2 }, { 85, 10, -2 }, { 9, 10, -2 }, { -289, 10, -2 }, { 74, 10, -2 }, { -221, 10, -2 }, { -2, 10, -1 }, { -13, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1292387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3302, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 133, 228, 135, 94, 193, 192, 37, 100, 218, 102, 121, 194, 253, 81, 261, 125, 277, 29, 114, 252, 106, 103, 23, 93, 268, 168, 190, 170, 60, 249, 65, 244, 176, 52, 283, 240, 242, 33, 169, 13, 124, 182, 145, 53, 154, 78, 245, 188, 239, 46, 164, 201, 236, 54, 251, 196, 49, 156, 204, 177, 2, 95, 231, 241, 117, 39, 119, 220, 85, 63, 9, 144, 69, 222, 90, 105, 282, 185, 276, 191, 136, 206, 254, 224, 86, 215, 32, 205, 132, 217, 41, 71, 12, 108, 158, 258, 195, 197, 238, 137, 223, 175, 171, 219, 184, 229, 7, 98, 271, 273, 165, 255, 234, 148, 131, 128, 262, 167, 82, 212, 208, 166, 209, 56, 269, 72, 57, 237, 58, 87, 174, 248, 139, 34, 147, 162, 235, 77, 187, 44, 263, 243, 4, 74, 246, 17, 122, 221, 36, 207, 43, 80, 28, 110, 143, 75, 59, 48, 274, 66, 26, 216, 96, 91, 83, 146, 22, 259, 97, 211, 79, 70, 172, 178, 181, 159, 5, 130, 265, 25, 142, 163, 180, 134, 200, 199, 38, 214, 267, 68, 20, 189, 111, 123, 280, 127, 141, 10, 16, 183, 186, 155, 230, 270, 3, 84, 40, 256, 250, 264, 233, 89, 15, 266, 104, 150, 109, 116, 203, 14, 179, 260, 279, 232, 120, 198, 31, 278, 11, 225, 149, 129, 213, 67, 138, 24, 112, 27, 92, 45, 257, 160, 275, 118, 115, 47, 73, 113, 99, 227, 210, 247, 151, 18, 161, 76, 126, 62, 281, 6, 140, 64, 202, 21, 152, 88, 50, 55, 173, 153, 272, 30, 101, 42, 226, 19, 61, 35, 51, 157, 8, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.2", "10 0.06", "11 -0.01", "12 0.12", "13 0.57", "14 -0.04", "15 0.36", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 0.57", "22 -0.15", "23 -0.01", "24 0.3", "25 0.14", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.48", "8 -0.73", "9 0.29" } }, { 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 { 76, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 2 14 18 22 23 rings", "6 11 12 16 17 19 20 rings", "6 26 27 28 29 30 31 rings", "7 1 7 9 10 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }