PC-Compounds ::= { { id { id cid 23647193 }, 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 }, element { cl, s, o, o, 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, 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, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 30, 30, 31, 31 }, aid2 { 32, 29, 32, 16, 8, 28, 10, 12, 13, 9, 16, 41, 17, 18, 21, 24, 10, 11, 33, 34, 35, 12, 36, 37, 38, 39, 14, 15, 40, 42, 43, 44, 45, 46, 47, 17, 19, 20, 22, 20, 48, 23, 24, 49, 50, 25, 51, 26, 52, 27, 26, 53, 54, 28, 55, 29, 30, 31, 56, 32, 57 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 9, above 6, top 11, bottom 10, below 33, parity counterclockwise, 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 }, conformers { { x { { -46582, 10, -4 }, { -19615, 10, -4 }, { 6252, 10, -4 }, { 6796, 10, -4 }, { -33582, 10, -4 }, { 1718, 10, -4 }, { 27545, 10, -4 }, { 1797, 10, -3 }, { -10787, 10, -4 }, { -22612, 10, -4 }, { -14085, 10, -4 }, { -27959, 10, -4 }, { -45297, 10, -4 }, { -50356, 10, -4 }, { -56157, 10, -4 }, { 963, 10, -3 }, { 21984, 10, -4 }, { 38948, 10, -4 }, { 29321, 10, -4 }, { 40299, 10, -4 }, { 22506, 10, -4 }, { 48073, 10, -4 }, { 51289, 10, -4 }, { 13119, 10, -4 }, { 58899, 10, -4 }, { 60501, 10, -4 }, { -662, 10, -4 }, { -4238, 10, -4 }, { -17213, 10, -4 }, { -29027, 10, -4 }, { -40189, 10, -4 }, { -36486, 10, -4 }, { -1031, 10, -3 }, { -20784, 10, -4 }, { -24242, 10, -4 }, { -14292, 10, -4 }, { -6829, 10, -4 }, { -27019, 10, -4 }, { -33732, 10, -4 }, { -42777, 10, -4 }, { 4427, 10, -4 }, { -5211, 10, -3 }, { -43437, 10, -4 }, { -59865, 10, -4 }, { -53335, 10, -4 }, { -58545, 10, -4 }, { -65393, 10, -4 }, { 27387, 10, -4 }, { 31104, 10, -4 }, { 18005, 10, -4 }, { 46961, 10, -4 }, { 52658, 10, -4 }, { 66174, 10, -4 }, { 68997, 10, -4 }, { -7053, 10, -4 }, { -29828, 10, -4 }, { -50396, 10, -4 } }, y { { -56473, 10, -4 }, { -4696, 10, -3 }, { 1721, 10, -3 }, { -34907, 10, -4 }, { 33303, 10, -4 }, { 2728, 10, -3 }, { 249, 10, -3 }, { -28027, 10, -4 }, { 33007, 10, -4 }, { 23815, 10, -4 }, { 46054, 10, -4 }, { 43885, 10, -4 }, { 27093, 10, -4 }, { 1594, 10, -3 }, { 37534, 10, -4 }, { 19535, 10, -4 }, { 14102, 10, -4 }, { 266, 10, -4 }, { 19757, 10, -4 }, { 11016, 10, -4 }, { -633, 10, -3 }, { -10334, 10, -4 }, { 11221, 10, -4 }, { -16467, 10, -4 }, { -9913, 10, -4 }, { 688, 10, -4 }, { -15237, 10, -4 }, { -27188, 10, -4 }, { -31512, 10, -4 }, { -24536, 10, -4 }, { -31969, 10, -4 }, { -44344, 10, -4 }, { 35079, 10, -4 }, { 17762, 10, -4 }, { 17059, 10, -4 }, { 54312, 10, -4 }, { 48649, 10, -4 }, { 40743, 10, -4 }, { 53175, 10, -4 }, { 22604, 10, -4 }, { 28347, 10, -4 }, { 19522, 10, -4 }, { 7471, 10, -4 }, { 11973, 10, -4 }, { 44729, 10, -4 }, { 43075, 10, -4 }, { 32723, 10, -4 }, { 29095, 10, -4 }, { -11334, 10, -4 }, { -69, 10, -3 }, { -18652, 10, -4 }, { 19422, 10, -4 }, { -17991, 10, -4 }, { 792, 10, -4 }, { -6944, 10, -4 }, { -14575, 10, -4 }, { -28358, 10, -4 } }, z { { -13809, 10, -4 }, { -581, 10, -3 }, { 20895, 10, -4 }, { 3193, 10, -4 }, { 86, 10, -4 }, { 744, 10, -4 }, { 743, 10, -3 }, { 7766, 10, -4 }, { 4909, 10, -4 }, { 202, 10, -3 }, { -2382, 10, -4 }, { -831, 10, -3 }, { -5921, 10, -4 }, { 3173, 10, -4 }, { -8354, 10, -4 }, { 9273, 10, -4 }, { 3454, 10, -4 }, { 44, 10, -4 }, { -6404, 10, -4 }, { -8766, 10, -4 }, { 17755, 10, -4 }, { 48, 10, -3 }, { -17583, 10, -4 }, { 12039, 10, -4 }, { -8353, 10, -4 }, { -17255, 10, -4 }, { 10581, 10, -4 }, { 4921, 10, -4 }, { 1182, 10, -4 }, { 2471, 10, -4 }, { -2341, 10, -4 }, { -7128, 10, -4 }, { 15681, 10, -4 }, { -6963, 10, -4 }, { 10485, 10, -4 }, { 4836, 10, -4 }, { -10168, 10, -4 }, { -18786, 10, -4 }, { -7907, 10, -4 }, { -15628, 10, -4 }, { -8986, 10, -4 }, { 13382, 10, -4 }, { 362, 10, -3 }, { -571, 10, -4 }, { -16108, 10, -4 }, { 797, 10, -4 }, { -11772, 10, -4 }, { -1151, 10, -3 }, { 22382, 10, -4 }, { 25919, 10, -4 }, { 7347, 10, -4 }, { -24572, 10, -4 }, { -827, 10, -3 }, { -2403, 10, -3 }, { 13244, 10, -4 }, { 6643, 10, -4 }, { -2268, 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 "0168D3D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 482191, 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 { 55917, 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 { "11093857 51 17691107250447427771", "11513181 2 18125154931910932823", "12788726 201 18261958573957372306", "14114211 80 18199199382362825337", "14251757 5 18410859854085648357", "14556957 393 17828233165876900076", "14681490 219 18122347045332584366", "14930077 153 17899164803862323204", "15210252 30 17536872548254966388", "15264996 19 18335427884821706645", "16988056 13 17545599410382487725", "17138139 8 18127952170711290445", "18365409 1 18336554841064046836", "18681886 176 18117275849204242776", "19311894 1 18412265055905485159", "20775438 99 18128794470065452500", "21304303 94 18124883361012300692", "21344244 181 17911814483033615262", "21857420 4 17832416879727793477", "221357 26 18123189262475920494", "23559900 14 17548134892887053882", "244849 19 17632284714597167624", "3103668 31 18408882975582111735", "38695281 34 17975422313248583760", "4066623 53 18050845812852641844", "4173938 77 17689434206663562023", "437795 70 18341060725740553951", "563151 97 18042424572592999148", "6608658 132 18337386158344977439" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6326, 10, -1 }, { 1212, 10, -2 }, { 858, 10, -2 }, { 139, 10, -2 }, { 612, 10, -2 }, { 83, 10, -2 }, { -6, 10, -2 }, { 212, 10, -2 }, { 68, 10, -1 }, { -1797, 10, -2 }, { 233, 10, -2 }, { 113, 10, -2 }, { 2, 10, -1 }, { -102, 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 { 1363203, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 354, 10, 0 } } } } }, 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, 140, 238, 28, 118, 272, 224, 254, 27, 57, 107, 100, 246, 183, 159, 192, 285, 206, 160, 65, 235, 2, 135, 250, 103, 129, 138, 101, 255, 22, 141, 110, 271, 139, 128, 242, 40, 216, 116, 152, 236, 217, 113, 126, 214, 273, 158, 95, 221, 198, 15, 83, 195, 225, 148, 7, 287, 175, 111, 257, 186, 130, 276, 16, 249, 60, 119, 210, 229, 173, 222, 153, 67, 266, 102, 219, 180, 94, 168, 243, 165, 89, 251, 201, 268, 240, 62, 247, 6, 61, 137, 75, 42, 56, 125, 142, 149, 122, 45, 69, 176, 73, 55, 72, 289, 282, 245, 151, 14, 286, 76, 220, 87, 281, 24, 177, 143, 228, 241, 204, 162, 293, 98, 199, 35, 23, 81, 259, 68, 258, 280, 31, 115, 274, 64, 12, 85, 105, 93, 237, 233, 211, 134, 91, 170, 117, 212, 17, 166, 209, 234, 291, 270, 184, 290, 292, 78, 104, 227, 278, 54, 263, 202, 77, 161, 41, 260, 80, 163, 231, 19, 200, 215, 33, 114, 294, 58, 10, 277, 9, 208, 190, 205, 262, 79, 13, 284, 38, 239, 133, 181, 50, 29, 18, 172, 167, 131, 253, 92, 283, 132, 86, 248, 3, 25, 97, 232, 226, 179, 39, 106, 252, 36, 156, 264, 223, 66, 279, 82, 21, 218, 26, 109, 154, 267, 59, 144, 261, 96, 207, 71, 197, 112, 43, 88, 74, 5, 108, 32, 188, 47, 182, 147, 90, 127, 124, 265, 121, 20, 63, 123, 136, 185, 244, 164, 193, 230, 275, 70, 84, 99, 4, 155, 295, 288, 256, 46, 8, 269, 48, 196, 11, 51, 44, 146, 213, 120, 171, 194, 178, 189, 145, 49, 191, 157, 187, 34, 30, 37, 53, 174, 52, 150, 169, 203 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.12", "10 0.27", "12 0.27", "13 0.27", "16 0.71", "17 -0.24", "18 -0.15", "19 -0.15", "2 -0.08", "21 0.44", "22 -0.15", "23 -0.15", "24 0.11", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 0.04", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.16", "4 -0.02", "41 0.37", "48 0.15", "5 -0.81", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "7 0.05", "8 -0.41", "9 0.3" } }, { 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 { 8, 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 { "11", "1 3 acceptor", "1 5 cation", "1 6 donor", "1 7 cation", "1 8 acceptor", "3 13 14 15 hydrophobe", "5 2 29 30 31 32 rings", "5 4 8 24 27 28 rings", "5 5 9 10 11 12 rings", "5 7 17 18 19 20 rings", "6 18 20 22 23 25 26 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }