PC-Compounds ::= { { id { id cid 67778722 }, 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 }, element { cl, cl, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 14, 18, 10, 5, 6, 19, 20, 7, 21, 22, 9, 10, 23, 8, 24, 25, 11, 26, 27, 28, 29, 30, 12, 13, 31, 32, 14, 15, 33, 34, 35, 16, 17, 36, 18, 37, 18, 38 }, 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, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 10, below 23, 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 }, conformers { { x { { 3965, 10, -4 }, { 4658, 10, -3 }, { 7528, 10, -4 }, { -15222, 10, -4 }, { -21036, 10, -4 }, { -198, 10, -4 }, { -35823, 10, -4 }, { -40877, 10, -4 }, { 3487, 10, -4 }, { 8221, 10, -4 }, { -55394, 10, -4 }, { 17545, 10, -4 }, { -60363, 10, -4 }, { 16381, 10, -4 }, { 27685, 10, -4 }, { 25358, 10, -4 }, { 36664, 10, -4 }, { 355, 10, -2 }, { -17225, 10, -4 }, { -20852, 10, -4 }, { -19619, 10, -4 }, { -15212, 10, -4 }, { 2076, 10, -4 }, { -4184, 10, -3 }, { -37277, 10, -4 }, { -40018, 10, -4 }, { -3455, 10, -3 }, { -182, 10, -3 }, { 14233, 10, -4 }, { 968, 10, -4 }, { -56289, 10, -4 }, { -61809, 10, -4 }, { -59889, 10, -4 }, { -70761, 10, -4 }, { -54354, 10, -4 }, { 28772, 10, -4 }, { 24466, 10, -4 }, { 44524, 10, -4 } }, y { { -11787, 10, -4 }, { -28534, 10, -4 }, { 19289, 10, -4 }, { 20084, 10, -4 }, { 619, 10, -3 }, { 21601, 10, -4 }, { 4206, 10, -4 }, { -9971, 10, -4 }, { 36389, 10, -4 }, { 15357, 10, -4 }, { -11632, 10, -4 }, { 4239, 10, -4 }, { -2581, 10, -3 }, { -8345, 10, -4 }, { 6686, 10, -4 }, { -1848, 10, -3 }, { -345, 10, -3 }, { -16033, 10, -4 }, { 22573, 10, -4 }, { 27339, 10, -4 }, { 4032, 10, -4 }, { -1321, 10, -4 }, { 16696, 10, -4 }, { 11391, 10, -4 }, { 6577, 10, -4 }, { -12177, 10, -4 }, { -17188, 10, -4 }, { 41062, 10, -4 }, { 3762, 10, -3 }, { 41898, 10, -4 }, { -9244, 10, -4 }, { -461, 10, -3 }, { -28429, 10, -4 }, { -26771, 10, -4 }, { -33047, 10, -4 }, { 16443, 10, -4 }, { -28303, 10, -4 }, { -1397, 10, -4 } }, z { { 19844, 10, -4 }, { -8413, 10, -4 }, { 17337, 10, -4 }, { -2402, 10, -4 }, { -5379, 10, -4 }, { -5405, 10, -4 }, { -1913, 10, -4 }, { -4649, 10, -4 }, { -6603, 10, -4 }, { 5705, 10, -4 }, { -139, 10, -4 }, { 2437, 10, -4 }, { -2477, 10, -4 }, { 8343, 10, -4 }, { -6824, 10, -4 }, { 4988, 10, -4 }, { -10177, 10, -4 }, { -4271, 10, -4 }, { 8097, 10, -4 }, { -8419, 10, -4 }, { -16045, 10, -4 }, { 45, 10, -4 }, { -14942, 10, -4 }, { -7611, 10, -4 }, { 87, 10, -2 }, { -15356, 10, -4 }, { 659, 10, -4 }, { -14963, 10, -4 }, { -8327, 10, -4 }, { 2528, 10, -4 }, { 10522, 10, -4 }, { -5589, 10, -4 }, { -13096, 10, -4 }, { 799, 10, -4 }, { 3122, 10, -4 }, { -11484, 10, -4 }, { 9582, 10, -4 }, { -174, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040A38A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 311927, 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 { 30473, 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 { "12403259 327 15554443050484092335", "12553582 1 18261948540787148817", "12633257 1 15123500428665055191", "13103583 49 17846233124468597987", "13464513 79 18339078301848421813", "13533116 47 18125441058964731603", "13955234 65 17982735470017278113", "13965767 371 11600008721552105183", "14251731 5 18411698760072378511", "14251740 57 18197212753914624559", "14251757 5 18044085757989336741", "14251764 30 18343025458467124143", "14251764 38 8573838270531014815", "14252887 29 18341885346581667841", "14576447 43 18188493467518056518", "14863182 85 18123181578626362653", "15061688 2 8070018974029076317", "15342816 4 18410018714747372116", "17492 54 17531824574412907388", "17859628 70 18195245748812576101", "20291156 8 18411415099094483661", "20388580 30 18410015476579706365", "20645477 70 18117549850821176933", "20775438 99 17905592647522964919", "21401589 2 8213841722372088821", "21403212 168 8748800180315012908", "21634736 98 18261395494964833094", "21713013 43 18041837316359236399", "221357 26 18333449855035292471", "2215653 11 18335408098635477799", "22950370 63 18411707560571040295", "23379529 103 18270688545515622638", "23466295 7 16764821454534382567", "23503958 8 18060141999123994249", "23559900 14 18338789109617372485", "239999 70 17825097362708684329", "270888 7 8646762288052565783", "2871803 45 18113052736124866375", "3421961 26 18341328998066761821", "46194498 28 17386848486191706869", "465052 167 18272375308475052111", "6786 2 16550561191318623112", "7970288 3 18412261727401705487", "94968 8 18335135423228896653" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3683, 10, -1 }, { 1036, 10, -2 }, { 365, 10, -2 }, { 126, 10, -2 }, { 146, 10, -1 }, { 147, 10, -2 }, { -6, 10, -1 }, { -126, 10, -1 }, { 347, 10, -2 }, { -25, 10, -2 }, { 58, 10, -2 }, { -71, 10, -2 }, { -12, 10, -2 }, { 35, 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 { 717842, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2241, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 75, 186, 76, 45, 111, 192, 310, 135, 143, 339, 83, 139, 66, 50, 342, 324, 285, 330, 116, 210, 131, 82, 38, 56, 17, 14, 162, 130, 152, 327, 231, 333, 22, 53, 91, 168, 214, 278, 24, 104, 179, 37, 208, 138, 86, 65, 329, 54, 97, 254, 226, 9, 42, 156, 161, 30, 297, 15, 183, 148, 126, 78, 201, 336, 320, 296, 334, 172, 105, 136, 199, 341, 279, 262, 184, 309, 252, 283, 28, 147, 140, 300, 69, 306, 263, 260, 321, 204, 213, 230, 4, 149, 63, 284, 270, 35, 123, 57, 122, 99, 212, 167, 129, 220, 261, 174, 155, 328, 182, 273, 235, 325, 128, 177, 282, 302, 317, 158, 216, 295, 197, 145, 157, 332, 176, 31, 159, 335, 89, 18, 240, 289, 194, 132, 304, 165, 44, 11, 206, 287, 337, 242, 269, 265, 41, 338, 345, 79, 266, 46, 298, 280, 323, 10, 74, 52, 343, 292, 119, 264, 211, 163, 188, 346, 268, 224, 16, 55, 222, 256, 178, 251, 276, 207, 112, 267, 351, 219, 319, 348, 249, 228, 102, 43, 33, 2, 80, 101, 21, 245, 166, 307, 92, 253, 73, 246, 20, 124, 195, 19, 59, 3, 311, 281, 68, 60, 40, 344, 153, 141, 27, 93, 313, 234, 108, 90, 322, 125, 133, 84, 154, 150, 171, 77, 181, 293, 146, 169, 113, 115, 106, 215, 305, 25, 7, 47, 103, 64, 95, 294, 109, 299, 134, 221, 36, 170, 340, 227, 218, 118, 193, 243, 196, 6, 350, 286, 13, 308, 238, 229, 259, 88, 190, 180, 247, 202, 303, 23, 34, 81, 331, 236, 205, 347, 144, 164, 58, 151, 248, 349, 255, 291, 225, 173, 316, 120, 258, 26, 85, 98, 185, 160, 94, 70, 237, 233, 39, 203, 61, 5, 209, 117, 127, 232, 274, 175, 8, 121, 32, 315, 272, 100, 326, 71, 48, 62, 223, 107, 239, 217, 49, 312, 72, 198, 110, 318, 96, 200, 288, 191, 301, 275, 187, 314, 12, 257, 277, 290, 67, 114, 142, 29, 244, 271, 51, 189, 250, 87, 137, 241 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.18", "10 0.42", "12 0.09", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "2 -0.18", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "6 0.06" } }, { 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 { 7, 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 { "6", "1 13 hydrophobe", "1 3 acceptor", "1 9 hydrophobe", "3 4 5 6 hydrophobe", "3 7 8 11 hydrophobe", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 } } }