PC-Compound ::= { id { id cid 139096 }, 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 }, element { o, o, 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, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 7, 9, 8, 10, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 29, 30, 31, 32, 11, 13, 12, 14, 15, 33, 16, 34, 17, 35, 18, 36, 19, 37, 20, 38, 19, 39, 20, 40, 41, 42 }, order { single, 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, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 42501, 10, -4 }, { -425, 10, -2 }, { 658, 10, -3 }, { -6578, 10, -4 }, { 18612, 10, -4 }, { -18611, 10, -4 }, { 31749, 10, -4 }, { -31746, 10, -4 }, { 5405, 10, -3 }, { -54051, 10, -4 }, { 57455, 10, -4 }, { -57453, 10, -4 }, { 62237, 10, -4 }, { -6224, 10, -3 }, { 69212, 10, -4 }, { -69211, 10, -4 }, { 73994, 10, -4 }, { -73998, 10, -4 }, { 77481, 10, -4 }, { -77482, 10, -4 }, { 7025, 10, -4 }, { 696, 10, -3 }, { -6962, 10, -4 }, { -7018, 10, -4 }, { 18372, 10, -4 }, { 18166, 10, -4 }, { -18372, 10, -4 }, { -18166, 10, -4 }, { 31732, 10, -4 }, { 32586, 10, -4 }, { -31729, 10, -4 }, { -32582, 10, -4 }, { 51449, 10, -4 }, { -51445, 10, -4 }, { 59557, 10, -4 }, { -59561, 10, -4 }, { 71966, 10, -4 }, { -71963, 10, -4 }, { 80435, 10, -4 }, { -80442, 10, -4 }, { 86643, 10, -4 }, { -86645, 10, -4 } }, y { { 7105, 10, -4 }, { -7118, 10, -4 }, { -3908, 10, -4 }, { 389, 10, -3 }, { 5494, 10, -4 }, { -5511, 10, -4 }, { -2184, 10, -4 }, { 217, 10, -3 }, { 322, 10, -3 }, { -3221, 10, -4 }, { -1025, 10, -3 }, { 1025, 10, -3 }, { 12796, 10, -4 }, { -12786, 10, -4 }, { -14201, 10, -4 }, { 14213, 10, -4 }, { 8844, 10, -4 }, { -8823, 10, -4 }, { -4656, 10, -4 }, { 4677, 10, -4 }, { -10312, 10, -4 }, { -10503, 10, -4 }, { 10478, 10, -4 }, { 10302, 10, -4 }, { 11813, 10, -4 }, { 1238, 10, -3 }, { -11842, 10, -4 }, { -12385, 10, -4 }, { -833, 10, -3 }, { -8684, 10, -4 }, { 8328, 10, -4 }, { 8658, 10, -4 }, { -17961, 10, -4 }, { 17953, 10, -4 }, { 23317, 10, -4 }, { -23309, 10, -4 }, { -24703, 10, -4 }, { 24716, 10, -4 }, { 16277, 10, -4 }, { -16248, 10, -4 }, { -773, 10, -3 }, { 776, 10, -3 } }, z { { 7516, 10, -4 }, { 7501, 10, -4 }, { 7737, 10, -4 }, { 7736, 10, -4 }, { 7913, 10, -4 }, { 7899, 10, -4 }, { 7484, 10, -4 }, { 748, 10, -3 }, { 1238, 10, -4 }, { 1233, 10, -4 }, { 82, 10, -3 }, { 834, 10, -4 }, { -4636, 10, -4 }, { -4655, 10, -4 }, { -5562, 10, -4 }, { -5538, 10, -4 }, { -11018, 10, -4 }, { -11028, 10, -4 }, { -11481, 10, -4 }, { -1147, 10, -3 }, { -1156, 10, -4 }, { 16492, 10, -4 }, { 16497, 10, -4 }, { -1152, 10, -4 }, { 1688, 10, -3 }, { -619, 10, -4 }, { 16857, 10, -4 }, { -643, 10, -4 }, { -1614, 10, -4 }, { 16272, 10, -4 }, { -1609, 10, -4 }, { 16277, 10, -4 }, { 5546, 10, -4 }, { 557, 10, -3 }, { -4297, 10, -4 }, { -4332, 10, -4 }, { -5868, 10, -4 }, { -5828, 10, -4 }, { -15625, 10, -4 }, { -15645, 10, -4 }, { -16437, 10, -4 }, { -16419, 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 "00021F5800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 549276, 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 { 25372, 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 { "10 15 11314310542190966961", "10066227 49 17775008934238013006", "10299344 5 17917997173954457242", "10454371 7 18187643549214445013", "11135609 127 18336828719425570644", "11315181 36 16877942751102248355", "11386260 185 18411987996746882188", "11524674 6 14979955887087079557", "11638347 137 11095891458565740804", "11719270 70 17703789193798670502", "125118 31 12757142468195827078", "13073987 5 9439140740061178378", "13668630 136 16845574214188767877", "13673619 4 15697998530800095962", "13685833 64 13902189283556766890", "13885169 127 14117526415775420763", "14251752 14 18060134340917860263", "14251757 52 17240763999728755264", "14251764 46 17131834265925511162", "14729087 3 14996278124443021087", "14849402 71 8430014478337240823", "15183329 4 18410575063188242939", "15461852 350 18187645838990708103", "15690457 1 15339115736613197628", "15716309 27 12319734778546225521", "17093844 174 9871754594686704491", "1754908 1 10375867476416174341", "1818759 1 15985110738154967359", "195137 175 17967253079155959661", "20281389 69 15285350713199995364", "20735858 18 11455892459808557800", "21095123 145 14779562192396772633", "21095123 293 16081369614382096565", "21130983 4 14273455881507508602", "21150785 3 18410855464423129107", "221357 26 18408324380989811488", "22224240 67 7925912573614973249", "22956985 138 15623442735745869724", "23035841 295 14333126390732474693", "23576562 1 17970348324731246615", "246663 6 15841554084732253607", "33532 11 14836130935905879588", "3711267 37 15647061438572162636", "4340502 62 9943812179660282232", "445580 37 18334575707644896717", "5758199 1 14923943444658346521", "59682541 52 18412266112926655330", "636775 8 18261110842662753091", "6438161 24 18271802386008593354", "9953998 17 9007059080974722221" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39985, 10, -2 }, { 3051, 10, -2 }, { 129, 10, -2 }, { 115, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 13, 10, -2 }, { 1, 10, -2 }, { 145, 10, -1 }, { 0, 10, 0 }, { 22, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 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 { 821829, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2303, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 150, 338, 138, 263, 18, 343, 22, 151, 374, 3, 31, 293, 164, 349, 306, 207, 88, 101, 298, 407, 385, 30, 75, 252, 48, 56, 13, 99, 167, 6, 308, 197, 301, 160, 366, 16, 350, 383, 389, 7, 262, 270, 335, 98, 94, 381, 235, 4, 95, 191, 83, 170, 106, 330, 280, 54, 394, 121, 35, 386, 248, 183, 141, 214, 25, 114, 316, 37, 103, 33, 391, 282, 152, 93, 365, 23, 302, 117, 347, 81, 212, 130, 387, 202, 247, 390, 179, 367, 136, 128, 45, 360, 227, 144, 66, 314, 44, 145, 72, 236, 240, 24, 392, 278, 268, 189, 133, 162, 289, 107, 175, 73, 173, 354, 395, 51, 384, 148, 303, 357, 274, 216, 206, 112, 53, 261, 369, 356, 46, 339, 32, 27, 131, 333, 142, 68, 253, 228, 120, 317, 222, 393, 345, 272, 190, 126, 297, 233, 21, 2, 57, 244, 129, 90, 373, 313, 76, 198, 43, 78, 310, 5, 62, 11, 213, 299, 311, 14, 234, 208, 353, 77, 161, 237, 388, 312, 181, 246, 123, 156, 291, 217, 201, 15, 260, 241, 325, 17, 59, 359, 10, 47, 108, 178, 8, 372, 250, 307, 315, 61, 363, 85, 69, 406, 97, 180, 87, 64, 229, 209, 184, 266, 67, 322, 376, 219, 71, 82, 19, 327, 230, 100, 41, 218, 52, 134, 137, 110, 194, 346, 177, 119, 362, 135, 351, 39, 401, 344, 220, 281, 331, 105, 188, 70, 404, 86, 232, 79, 254, 65, 96, 286, 200, 211, 115, 258, 320, 36, 238, 199, 341, 118, 9, 20, 42, 271, 89, 226, 111, 40, 273, 192, 147, 215, 50, 60, 185, 55, 91, 80, 309, 403, 264, 259, 352, 155, 397, 182, 225, 49, 204, 12, 169, 158, 361, 242, 323, 58, 295, 279, 277, 243, 326, 172, 328, 324, 380, 28, 400, 223, 378, 196, 159, 305, 127, 364, 63, 104, 256, 399, 329, 249, 143, 321, 267, 38, 163, 84, 290, 34, 102, 342, 265, 171, 124, 300, 203, 168, 26, 113, 276, 269, 283, 186, 239, 318, 379, 193, 187, 257, 245, 29, 402, 122, 292, 205, 375, 74, 221, 285, 139, 348, 398, 149, 294, 176, 336, 132, 116, 275, 157, 296, 405, 174, 340, 355, 140, 231, 288, 153, 166, 377, 370, 304, 125, 251, 154, 284, 195, 358, 396, 146, 371, 368, 332, 334, 210, 255, 319, 382, 337, 109, 165, 92, 224, 287 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "26", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "7 0.28", "8 0.28", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 1 acceptor", "1 2 acceptor", "4 3 4 5 6 hydrophobe", "6 10 12 14 16 18 20 rings", "6 9 11 13 15 17 19 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }