PC-Compounds ::= { { id { id cid 49795816 }, 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 }, element { s, 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, 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, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 20, 22, 12, 17, 21, 27, 28, 7, 9, 11, 12, 14, 38, 8, 10, 12, 9, 29, 30, 31, 32, 33, 34, 35, 13, 36, 37, 15, 16, 17, 39, 40, 18, 41, 19, 42, 43, 44, 20, 45, 20, 46, 23, 24, 47, 48, 49, 25, 50, 26, 51, 27, 52, 27, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 12, 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 }, conformers { { x { { -34064, 10, -4 }, { 50569, 10, -4 }, { 4111, 10, -4 }, { -49109, 10, -4 }, { 26208, 10, -4 }, { 27479, 10, -4 }, { 39098, 10, -4 }, { 46291, 10, -4 }, { 33412, 10, -4 }, { 41818, 10, -4 }, { 17145, 10, -4 }, { 39892, 10, -4 }, { 4549, 10, -4 }, { 25732, 10, -4 }, { 1042, 10, -4 }, { -3725, 10, -4 }, { 11078, 10, -4 }, { -10738, 10, -4 }, { -15507, 10, -4 }, { -19013, 10, -4 }, { -91, 10, -2 }, { -46593, 10, -4 }, { -14912, 10, -4 }, { -16733, 10, -4 }, { -28356, 10, -4 }, { -30177, 10, -4 }, { -3599, 10, -3 }, { -54408, 10, -4 }, { 55368, 10, -4 }, { 48249, 10, -4 }, { 30134, 10, -4 }, { 33914, 10, -4 }, { 35007, 10, -4 }, { 51886, 10, -4 }, { 41869, 10, -4 }, { 21444, 10, -4 }, { 14182, 10, -4 }, { 19175, 10, -4 }, { 30102, 10, -4 }, { 31424, 10, -4 }, { 7377, 10, -4 }, { -1152, 10, -4 }, { 10152, 10, -4 }, { 7163, 10, -4 }, { -13306, 10, -4 }, { -2177, 10, -3 }, { -45461, 10, -4 }, { -45771, 10, -4 }, { -56535, 10, -4 }, { -8995, 10, -4 }, { -12674, 10, -4 }, { -32228, 10, -4 }, { -36094, 10, -4 }, { -64908, 10, -4 }, { -49386, 10, -4 }, { -54243, 10, -4 } }, y { { 40409, 10, -4 }, { -16107, 10, -4 }, { -3082, 10, -3 }, { -16729, 10, -4 }, { 10798, 10, -4 }, { -15729, 10, -4 }, { 5191, 10, -4 }, { 14967, 10, -4 }, { 23257, 10, -4 }, { 7544, 10, -4 }, { 13782, 10, -4 }, { -9927, 10, -4 }, { 20337, 10, -4 }, { -29702, 10, -4 }, { 3291, 10, -3 }, { 13891, 10, -4 }, { -33216, 10, -4 }, { 39034, 10, -4 }, { 20015, 10, -4 }, { 32586, 10, -4 }, { -27323, 10, -4 }, { 2837, 10, -3 }, { -19086, 10, -4 }, { -32, 10, -1 }, { -15527, 10, -4 }, { -2844, 10, -3 }, { -20203, 10, -4 }, { -8281, 10, -4 }, { 19753, 10, -4 }, { 11046, 10, -4 }, { 27818, 10, -4 }, { 31151, 10, -4 }, { 1994, 10, -4 }, { 3905, 10, -4 }, { 18105, 10, -4 }, { 20134, 10, -4 }, { 4454, 10, -4 }, { -9928, 10, -4 }, { -35487, 10, -4 }, { -31838, 10, -4 }, { 38084, 10, -4 }, { 4082, 10, -4 }, { -43812, 10, -4 }, { -27071, 10, -4 }, { 48835, 10, -4 }, { 1482, 10, -3 }, { 18963, 10, -4 }, { 26499, 10, -4 }, { 32407, 10, -4 }, { -15402, 10, -4 }, { -38657, 10, -4 }, { -91, 10, -2 }, { -3216, 10, -3 }, { -6408, 10, -4 }, { 1441, 10, -4 }, { -13223, 10, -4 } }, z { { -9876, 10, -4 }, { -1746, 10, -4 }, { 3824, 10, -4 }, { -36, 10, -3 }, { -2405, 10, -4 }, { -327, 10, -3 }, { 2337, 10, -4 }, { -7064, 10, -4 }, { -6004, 10, -4 }, { 1705, 10, -3 }, { 8696, 10, -4 }, { -1103, 10, -4 }, { 4136, 10, -4 }, { -6526, 10, -4 }, { 9059, 10, -4 }, { -5059, 10, -4 }, { -8335, 10, -4 }, { 4788, 10, -4 }, { -933, 10, -3 }, { -4407, 10, -4 }, { 2785, 10, -4 }, { -4629, 10, -4 }, { 12428, 10, -4 }, { -7911, 10, -4 }, { 1137, 10, -3 }, { -8968, 10, -4 }, { 672, 10, -4 }, { 9847, 10, -4 }, { -3293, 10, -4 }, { -17118, 10, -4 }, { -15401, 10, -4 }, { 1609, 10, -4 }, { 23602, 10, -4 }, { 195, 10, -2 }, { 19969, 10, -4 }, { 16528, 10, -4 }, { 13689, 10, -4 }, { -2724, 10, -4 }, { 169, 10, -3 }, { -15632, 10, -4 }, { 16215, 10, -4 }, { -8966, 10, -4 }, { -10966, 10, -4 }, { -16551, 10, -4 }, { 8732, 10, -4 }, { -16538, 10, -4 }, { -10075, 10, -4 }, { 6111, 10, -4 }, { -6718, 10, -4 }, { 20764, 10, -4 }, { -1547, 10, -3 }, { 19202, 10, -4 }, { -17289, 10, -4 }, { 7373, 10, -4 }, { 10054, 10, -4 }, { 1962, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D2E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 943119, 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 { 45671, 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 { "1100329 8 17688303491322459027", "12422481 6 18121529928310748033", "12553582 1 18121781896355628088", "12788726 201 18261390100338567272", "13075007 39 17753354220317091931", "13122387 1 17619070534155757546", "13402501 40 18410293631261756331", "13561361 72 18335137540584684441", "14114211 80 17980788217332959582", "14251757 5 18190466149943878061", "14363568 33 17180266902308885505", "144659 178 18335426742218708485", "14681490 219 18339065069840342359", "14725015 67 18336251397192356498", "14790565 3 17040638860073804572", "15210252 30 17972606760327848660", "15927050 60 18123461688874274117", "15968369 153 18199446836887493437", "20764821 26 18410570648141340391", "20775438 99 17837742583746511983", "22113638 7 17908984649056632198", "238 59 17689439278222431152", "3014063 31 18411420617695052623", "3027735 51 18413103970529726369", "338550 245 18334301941611853604", "5047190 48 17835793471410555776", "653340 110 18340759416657494472", "66674814 147 17546442280945791560" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55251, 10, -2 }, { 981, 10, -2 }, { 638, 10, -2 }, { 117, 10, -2 }, { 85, 10, -2 }, { 112, 10, -2 }, { 22, 10, -2 }, { -9, 10, -2 }, { 17, 10, -2 }, { -48, 10, -1 }, { -118, 10, -2 }, { -5, 10, -2 }, { 5, 10, -2 }, { 138, 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 { 1145627, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3199, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 95, 355, 79, 90, 46, 314, 14, 220, 22, 379, 316, 418, 56, 7, 26, 374, 219, 497, 82, 159, 250, 68, 110, 19, 267, 148, 334, 300, 167, 377, 233, 359, 125, 388, 483, 178, 337, 440, 10, 295, 191, 358, 460, 351, 188, 24, 152, 476, 285, 100, 28, 135, 338, 173, 226, 368, 292, 246, 441, 196, 433, 115, 157, 265, 207, 8, 16, 150, 394, 348, 435, 395, 294, 228, 248, 34, 278, 200, 364, 84, 237, 49, 144, 120, 215, 4, 60, 143, 54, 339, 5, 134, 216, 451, 123, 32, 231, 137, 206, 55, 281, 25, 210, 72, 116, 194, 12, 263, 234, 53, 67, 303, 31, 6, 2, 107, 44, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.33", "11 0.41", "12 0.58", "13 -0.14", "14 0.3", "15 -0.15", "16 -0.15", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.1", "21 0.08", "22 0.23", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 0.28", "3 -0.36", "38 0.37", "4 -0.36", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "5 -0.69", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.73", "7 0.26", "9 0.21" } }, { 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 { 108, 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 { "9", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "4 5 7 8 9 rings", "6 13 15 16 18 19 20 rings", "6 21 23 24 25 26 27 rings" } } }, count { heavy-atom 28, 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 2 } } }