PC-Compounds ::= { { id { id cid 16187761 }, 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 }, element { s, s, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 4, 5, 7, 20, 20, 28, 17, 13, 15, 17, 16, 41, 9, 21, 22, 18, 21, 25, 12, 13, 16, 30, 14, 31, 32, 33, 34, 15, 35, 36, 37, 38, 39, 40, 18, 19, 21, 42, 23, 24, 26, 27, 43, 25, 44, 29, 45, 46, 47, 28, 48, 49, 50, 51, 52 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 16, below 30, 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 }, conformers { { x { { 24371, 10, -4 }, { 15192, 10, -4 }, { -14189, 10, -4 }, { 3675, 10, -3 }, { 13041, 10, -4 }, { 5064, 10, -4 }, { 1919, 10, -3 }, { -27761, 10, -4 }, { -19999, 10, -4 }, { -37047, 10, -4 }, { 20955, 10, -4 }, { 30559, 10, -4 }, { 12057, 10, -4 }, { 22947, 10, -4 }, { 13904, 10, -4 }, { 28689, 10, -4 }, { -881, 10, -3 }, { -17116, 10, -4 }, { -22762, 10, -4 }, { 28611, 10, -4 }, { -2962, 10, -3 }, { -3351, 10, -3 }, { 40475, 10, -4 }, { -40909, 10, -4 }, { -42336, 10, -4 }, { -31169, 10, -4 }, { 38654, 10, -4 }, { 25388, 10, -4 }, { -50619, 10, -4 }, { 14449, 10, -4 }, { 3782, 10, -3 }, { 36276, 10, -4 }, { 18077, 10, -4 }, { 4904, 10, -4 }, { 16855, 10, -4 }, { 30029, 10, -4 }, { 19877, 10, -4 }, { 8133, 10, -4 }, { 35643, 10, -4 }, { 34534, 10, -4 }, { 133, 10, -2 }, { -22028, 10, -4 }, { 5007, 10, -3 }, { -45687, 10, -4 }, { -20467, 10, -4 }, { -35024, 10, -4 }, { -36151, 10, -4 }, { 46668, 10, -4 }, { 21193, 10, -4 }, { -44428, 10, -4 }, { -54539, 10, -4 }, { -59012, 10, -4 } }, y { { -2182, 10, -3 }, { -21381, 10, -4 }, { 39658, 10, -4 }, { -24398, 10, -4 }, { -30799, 10, -4 }, { 27806, 10, -4 }, { -5812, 10, -4 }, { -438, 10, -4 }, { 8911, 10, -4 }, { -5212, 10, -4 }, { 17834, 10, -4 }, { 29557, 10, -4 }, { 15436, 10, -4 }, { 42052, 10, -4 }, { 39096, 10, -4 }, { 5192, 10, -4 }, { 2925, 10, -3 }, { 17678, 10, -4 }, { 14398, 10, -4 }, { -22483, 10, -4 }, { 2687, 10, -4 }, { -11918, 10, -4 }, { -2369, 10, -3 }, { -19986, 10, -4 }, { -1584, 10, -3 }, { -14751, 10, -4 }, { -23734, 10, -4 }, { -22544, 10, -4 }, { -24751, 10, -4 }, { 20553, 10, -4 }, { 26808, 10, -4 }, { 3181, 10, -3 }, { 12391, 10, -4 }, { 7426, 10, -4 }, { 45701, 10, -4 }, { 50005, 10, -4 }, { 36412, 10, -4 }, { 48036, 10, -4 }, { 2646, 10, -4 }, { 6815, 10, -4 }, { -4519, 10, -4 }, { 19714, 10, -4 }, { -24503, 10, -4 }, { -29018, 10, -4 }, { -15909, 10, -4 }, { -6577, 10, -4 }, { -23962, 10, -4 }, { -24589, 10, -4 }, { -22297, 10, -4 }, { -28314, 10, -4 }, { -33382, 10, -4 }, { -19009, 10, -4 } }, z { { -14293, 10, -4 }, { 13462, 10, -4 }, { 9814, 10, -4 }, { -21389, 10, -4 }, { -15389, 10, -4 }, { 4491, 10, -4 }, { -17613, 10, -4 }, { 6343, 10, -4 }, { 12497, 10, -4 }, { -15368, 10, -4 }, { -11563, 10, -4 }, { -8974, 10, -4 }, { 701, 10, -4 }, { -4517, 10, -4 }, { 7419, 10, -4 }, { -15209, 10, -4 }, { 6048, 10, -4 }, { 2928, 10, -4 }, { -9422, 10, -4 }, { 3113, 10, -4 }, { -7136, 10, -4 }, { 11985, 10, -4 }, { 9529, 10, -4 }, { 422, 10, -3 }, { -10055, 10, -4 }, { 26518, 10, -4 }, { 23659, 10, -4 }, { 2717, 10, -3 }, { -18969, 10, -4 }, { -19996, 10, -4 }, { -1216, 10, -4 }, { -18053, 10, -4 }, { 9352, 10, -4 }, { -1213, 10, -4 }, { -1288, 10, -3 }, { -195, 10, -3 }, { 16212, 10, -4 }, { 9977, 10, -4 }, { -715, 10, -3 }, { -24331, 10, -4 }, { -25943, 10, -4 }, { -18802, 10, -4 }, { 4594, 10, -4 }, { 7774, 10, -4 }, { 28534, 10, -4 }, { 32702, 10, -4 }, { 29731, 10, -4 }, { 30883, 10, -4 }, { 37128, 10, -4 }, { -27255, 10, -4 }, { -1353, 10, -3 }, { -23004, 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 "00F7017100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 521673, 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 { 50894, 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 { "11991303 11 17323244083762372052", "12156800 1 15317354026266837740", "12539773 59 16884416438130394440", "12553582 1 18049173171919247928", "12788726 201 17903645077021076844", "13615921 28 18114739343738415050", "13911987 19 17684657906039350285", "14081887 123 17763732197049001642", "14114206 34 17898031048011695174", "14508693 111 18188486857494855610", "14674994 50 15945103620784474718", "14705955 166 16553959331099833512", "17138139 8 16192539336706586495", "17809404 112 18055053394422505271", "19026451 147 18339912813957754407", "20567600 347 18049716614168238132", "20600515 1 17393276045840993945", "20775530 9 18334588914183600557", "21315764 21 15937251062782636699", "21421861 104 18339376183653451113", "21452121 199 18411692175829757728", "238 59 18264773335960391166", "238918 7 17398135101725948322", "35225 105 17184172385133409130", "4017518 198 16174514440997046870", "463206 1 18265326386299525723", "469060 322 16549111726303843378", "5265222 85 16107578376700980894", "613672 6 18198888237271914823", "66674814 147 16174538226510478699", "6669772 16 17905884026873192816", "70251023 43 18341623611422472655", "86090 222 17394197724632787435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56199, 10, -2 }, { 865, 10, -2 }, { 57, 10, -1 }, { 243, 10, -2 }, { 726, 10, -2 }, { 444, 10, -2 }, { -37, 10, -2 }, { -703, 10, -2 }, { 169, 10, -2 }, { -51, 10, -1 }, { -107, 10, -2 }, { -45, 10, -2 }, { -221, 10, -2 }, { -162, 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 { 1173364, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3207, 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 { 1, 71, 107, 50, 105, 263, 339, 77, 298, 200, 197, 314, 30, 328, 133, 122, 178, 98, 115, 47, 127, 165, 317, 48, 3, 312, 216, 10, 255, 267, 22, 58, 74, 129, 270, 295, 213, 147, 189, 154, 202, 266, 296, 309, 294, 275, 245, 244, 23, 176, 172, 199, 60, 86, 237, 35, 91, 280, 82, 171, 169, 227, 42, 32, 240, 141, 333, 95, 76, 282, 87, 59, 180, 251, 177, 253, 318, 241, 18, 162, 155, 150, 146, 41, 119, 131, 4, 278, 242, 14, 2, 223, 100, 99, 26, 208, 291, 93, 130, 336, 51, 88, 102, 114, 231, 117, 182, 38, 306, 20, 83, 46, 118, 274, 128, 164, 179, 311, 139, 222, 113, 235, 250, 70, 39, 181, 6, 135, 321, 167, 193, 338, 301, 75, 103, 116, 159, 143, 320, 44, 288, 289, 313, 303, 337, 214, 81, 40, 186, 195, 123, 188, 73, 232, 225, 212, 174, 43, 34, 90, 218, 80, 55, 248, 308, 112, 175, 258, 94, 161, 151, 5, 124, 21, 190, 49, 11, 279, 322, 319, 300, 144, 246, 152, 53, 65, 27, 316, 108, 305, 233, 33, 29, 78, 84, 257, 331, 120, 249, 269, 17, 281, 68, 36, 79, 271, 126, 261, 277, 145, 325, 62, 111, 97, 110, 12, 85, 230, 24, 315, 64, 7, 260, 206, 166, 31, 299, 149, 324, 173, 184, 37, 268, 335, 264, 96, 136, 8, 15, 293, 194, 285, 183, 252, 198, 148, 125, 45, 284, 158, 239, 259, 56, 168, 66, 157, 254, 72, 28, 191, 160, 25, 192, 67, 52, 121, 210, 185, 203, 61, 89, 273, 332, 217, 204, 226, 297, 109, 106, 153, 196, 137, 304, 201, 187, 16, 265, 215, 140, 219, 334, 205, 323, 310, 134, 229, 247, 238, 327, 69, 243, 290, 287, 101, 256, 272, 207, 104, 211, 283, 156, 330, 221, 286, 329, 163, 92, 63, 142, 19, 220, 326, 170, 228, 236, 307, 209, 292, 234, 57, 13, 262, 9, 276, 138, 54, 132, 224, 302 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.5", "10 -0.58", "13 0.3", "15 0.3", "16 0.36", "17 0.72", "18 0.2", "19 -0.15", "2 -0.08", "20 -0.02", "21 -0.03", "22 -0.17", "23 -0.15", "24 -0.14", "25 0.37", "26 0.14", "27 -0.15", "28 -0.11", "29 0.06", "3 -0.57", "4 -0.65", "41 0.42", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.65", "6 -0.66", "7 -0.91", "8 0.6", "9 -0.71" } }, { 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 { 72, 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 10 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 9 acceptor", "5 2 20 23 27 28 rings", "5 8 9 18 19 21 rings", "6 6 11 12 13 14 15 rings", "6 8 10 21 22 24 25 rings" } } }, count { heavy-atom 29, 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 1 } } }