PC-Compounds ::= { { id { id cid 9956119 }, 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 }, element { cl, cl, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 15, 15, 16, 16, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 20, 27, 13, 17, 37, 14, 19, 39, 12, 17, 16, 23, 40, 17, 18, 14, 22, 23, 31, 32, 12, 14, 18, 15, 16, 33, 34, 20, 21, 35, 36, 38, 22, 24, 25, 26, 41, 42, 28, 43, 44, 45, 27, 46, 27, 47, 29, 48, 30, 49, 31, 32, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, triple, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -264, 10, -2 }, { -5783, 10, -3 }, { 13422, 10, -4 }, { -43875, 10, -4 }, { -8612, 10, -4 }, { 4008, 10, -3 }, { -3498, 10, -4 }, { -5046, 10, -3 }, { 59302, 10, -4 }, { 107023, 10, -4 }, { -26213, 10, -4 }, { -21561, 10, -4 }, { 18369, 10, -4 }, { -40068, 10, -4 }, { -30342, 10, -4 }, { 3345, 10, -3 }, { -237, 10, -4 }, { -16625, 10, -4 }, { -57535, 10, -4 }, { -33162, 10, -4 }, { -36021, 10, -4 }, { -61369, 10, -4 }, { 53839, 10, -4 }, { -65186, 10, -4 }, { -41664, 10, -4 }, { -44523, 10, -4 }, { -47343, 10, -4 }, { 61819, 10, -4 }, { 75649, 10, -4 }, { 81317, 10, -4 }, { 72783, 10, -4 }, { 9547, 10, -3 }, { 15949, 10, -4 }, { 13673, 10, -4 }, { 36765, 10, -4 }, { 35797, 10, -4 }, { 19726, 10, -4 }, { -19035, 10, -4 }, { -37778, 10, -4 }, { 34526, 10, -4 }, { -33935, 10, -4 }, { -7142, 10, -3 }, { -62855, 10, -4 }, { -62837, 10, -4 }, { -75959, 10, -4 }, { -43883, 10, -4 }, { -48878, 10, -4 }, { 57745, 10, -4 }, { 81888, 10, -4 }, { 76577, 10, -4 } }, y { { 8827, 10, -4 }, { 46643, 10, -4 }, { -3834, 10, -4 }, { -28613, 10, -4 }, { 3341, 10, -4 }, { 2173, 10, -4 }, { -20059, 10, -4 }, { -9288, 10, -4 }, { -64, 10, -2 }, { -3574, 10, -4 }, { -13039, 10, -4 }, { -74, 10, -4 }, { 9569, 10, -4 }, { -16646, 10, -4 }, { 1127, 10, -3 }, { 9741, 10, -4 }, { -7008, 10, -4 }, { -22729, 10, -4 }, { -289, 10, -2 }, { 16061, 10, -4 }, { 17416, 10, -4 }, { -16869, 10, -4 }, { 97, 10, -3 }, { -40335, 10, -4 }, { 26998, 10, -4 }, { 28354, 10, -4 }, { 33145, 10, -4 }, { 7433, 10, -4 }, { 6318, 10, -4 }, { -115, 10, -3 }, { -7257, 10, -4 }, { -2484, 10, -4 }, { 14181, 10, -4 }, { 15597, 10, -4 }, { 20192, 10, -4 }, { 5508, 10, -4 }, { -1162, 10, -3 }, { -33296, 10, -4 }, { -35924, 10, -4 }, { -262, 10, -3 }, { 13826, 10, -4 }, { -13253, 10, -4 }, { -42089, 10, -4 }, { -49442, 10, -4 }, { -38569, 10, -4 }, { 30755, 10, -4 }, { 33044, 10, -4 }, { 13318, 10, -4 }, { 11311, 10, -4 }, { -13227, 10, -4 } }, z { { -25791, 10, -4 }, { -4086, 10, -4 }, { 8569, 10, -4 }, { -3307, 10, -4 }, { 488, 10, -3 }, { -186, 10, -4 }, { 7528, 10, -4 }, { 5433, 10, -4 }, { -11357, 10, -4 }, { -4988, 10, -4 }, { 3764, 10, -4 }, { 3346, 10, -4 }, { 8158, 10, -4 }, { 2119, 10, -4 }, { 1185, 10, -4 }, { 10185, 10, -4 }, { 6909, 10, -4 }, { 5908, 10, -4 }, { -3457, 10, -4 }, { -11608, 10, -4 }, { 12344, 10, -4 }, { 1989, 10, -4 }, { -1213, 10, -4 }, { -8652, 10, -4 }, { -13241, 10, -4 }, { 10711, 10, -4 }, { -2082, 10, -4 }, { 831, 10, -3 }, { 7416, 10, -4 }, { -2854, 10, -4 }, { -11902, 10, -4 }, { -4029, 10, -4 }, { -1499, 10, -4 }, { 16021, 10, -4 }, { 1001, 10, -3 }, { 20032, 10, -4 }, { 10104, 10, -4 }, { 6566, 10, -4 }, { -6733, 10, -4 }, { -7182, 10, -4 }, { 22396, 10, -4 }, { 3607, 10, -4 }, { -19203, 10, -4 }, { -3048, 10, -4 }, { -7835, 10, -4 }, { -23208, 10, -4 }, { 19497, 10, -4 }, { 16461, 10, -4 }, { 14789, 10, -4 }, { -20146, 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 "0097EB1700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 859385, 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 { 60899, 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 { "10050765 1 18337950069938614987", "10165383 225 18337392626629204329", "10411042 1 18122342639519266275", "10669705 176 18408601431490259052", "10670039 82 18186798088916729202", "11315181 36 14129054824682493923", "11411753 29 17988356074257256568", "12082328 90 18342175562328126100", "12089408 11 18040155107768547280", "12522641 68 18197207058940692333", "12954195 1 18412260645185055827", "13540713 5 17970328357423701643", "13885169 127 18412265039073749594", "14068700 675 18262797510019306197", "14118638 360 18113892754471969738", "14294032 229 17968090863592230172", "14856354 85 15936706916464797072", "15065858 18 18202280287849535602", "15183329 4 17530963601601238466", "15198563 99 18042105675165507493", "15419008 91 18130772466257389032", "15439362 3 17980480058035668485", "1577012 14 17822287951860006272", "21756936 100 17560247916828245657", "21927370 108 18115316699982396683", "23081809 10 17530677694060055776", "23523766 6 17904761434528790775", "23523788 1 17129887121418197495", "23576562 1 18259984907045881572", "249057 25 17749394801587962486", "283562 15 18334284397630837707", "4353968 344 18341326764441415583", "44280117 145 18410576227177276958", "44880568 143 18411141338396689732", "58083652 198 15574997312717256228", "6009941 240 18271808982645706564", "6691757 9 16443351983550689410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62244, 10, -2 }, { 2675, 10, -2 }, { 421, 10, -2 }, { 134, 10, -2 }, { 8282, 10, -2 }, { 114, 10, -2 }, { -6, 10, -1 }, { -298, 10, -2 }, { -562, 10, -2 }, { -1585, 10, -2 }, { -65, 10, -2 }, { -48, 10, -2 }, { 45, 10, -2 }, { 68, 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 { 1342216, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3408, 10, -1 } } } } }, 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, 354, 136, 107, 102, 218, 229, 96, 317, 117, 313, 119, 181, 342, 232, 200, 173, 116, 187, 197, 191, 350, 274, 134, 240, 290, 139, 77, 186, 156, 54, 63, 5, 14, 171, 366, 213, 355, 56, 53, 357, 270, 22, 33, 98, 302, 145, 372, 306, 291, 190, 174, 106, 41, 9, 123, 193, 263, 220, 110, 60, 210, 85, 258, 289, 18, 293, 324, 161, 30, 12, 8, 164, 192, 126, 177, 199, 65, 172, 322, 262, 168, 326, 227, 203, 68, 238, 120, 148, 209, 221, 361, 292, 104, 256, 345, 167, 3, 66, 144, 51, 358, 369, 178, 247, 124, 241, 182, 368, 321, 208, 165, 196, 194, 281, 352, 356, 254, 316, 27, 87, 100, 82, 198, 330, 20, 364, 158, 112, 154, 214, 31, 371, 175, 69, 127, 81, 353, 285, 17, 228, 282, 140, 4, 159, 7, 300, 230, 11, 307, 38, 252, 6, 43, 67, 320, 97, 34, 2, 314, 125, 264, 122, 73, 91, 297, 75, 332, 234, 201, 133, 176, 35, 204, 184, 337, 231, 10, 266, 312, 253, 113, 375, 160, 295, 109, 267, 29, 93, 163, 146, 195, 265, 21, 277, 32, 207, 250, 339, 101, 185, 118, 319, 180, 72, 327, 233, 121, 13, 162, 37, 86, 370, 304, 114, 142, 349, 150, 346, 259, 243, 59, 245, 226, 343, 135, 40, 255, 212, 305, 360, 288, 99, 329, 131, 26, 130, 268, 222, 42, 80, 280, 49, 318, 115, 89, 128, 303, 216, 362, 236, 166, 50, 373, 137, 105, 58, 19, 61, 311, 363, 249, 211, 348, 84, 70, 90, 239, 275, 344, 23, 315, 149, 138, 16, 374, 94, 74, 179, 45, 71, 284, 225, 169, 202, 347, 244, 44, 286, 129, 88, 153, 323, 141, 55, 224, 365, 24, 261, 219, 83, 273, 206, 272, 336, 76, 271, 92, 15, 296, 340, 359, 248, 205, 47, 235, 103, 62, 351, 132, 294, 36, 46, 308, 279, 237, 152, 223, 301, 111, 338, 79, 189, 170, 298, 260, 331, 334, 299, 287, 310, 157, 283, 278, 151, 257, 78, 108, 276, 217, 25, 251, 28, 215, 242, 147, 341, 95, 333, 325, 367, 269, 57, 64, 143, 188, 335, 52, 155, 246, 328, 39, 183, 48, 309 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 -0.56", "11 0.05", "12 0.31", "13 0.37", "14 0.13", "16 0.37", "17 0.72", "18 0.16", "19 -0.33", "2 -0.18", "20 0.18", "21 -0.15", "22 0.08", "23 0.41", "24 0.18", "25 -0.15", "26 -0.15", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.87", "30 0.07", "31 0.16", "32 0.48", "37 0.4", "38 0.15", "39 0.27", "4 0.03", "40 0.4", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "6 -0.87", "7 -0.62", "8 -0.57", "9 -0.62" } }, { 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 { "12", "1 10 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 donor", "3 4 8 14 cation", "3 6 9 23 cation", "4 3 5 7 17 cation", "5 4 8 14 19 22 rings", "6 15 20 21 25 26 27 rings", "6 5 7 11 12 17 18 rings", "6 9 23 28 29 30 31 rings" } } }, count { heavy-atom 32, 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 14 } } }