PC-Compounds ::= { { id { id cid 51359915 }, 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 }, element { s, o, o, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23 }, aid2 { 2, 3, 4, 11, 9, 10, 7, 15, 16, 14, 17, 18, 9, 11, 24, 12, 13, 14, 25, 26, 27, 19, 20, 28, 29, 30, 13, 31, 32, 33, 34, 35, 36, 17, 37, 38, 18, 39, 40, 45, 46, 47, 48, 21, 41, 42, 22, 43, 44, 23, 49, 50, 23, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 9, bottom 11, below 24, 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, 53, 54 }, conformers { { x { { 23641, 10, -4 }, { 25578, 10, -4 }, { 30793, 10, -4 }, { 2483, 10, -3 }, { -11778, 10, -4 }, { -39836, 10, -4 }, { 1175, 10, -4 }, { -63961, 10, -4 }, { 12083, 10, -4 }, { 36953, 10, -4 }, { 6168, 10, -4 }, { -77349, 10, -4 }, { -68751, 10, -4 }, { -52796, 10, -4 }, { -21858, 10, -4 }, { -1616, 10, -3 }, { -35453, 10, -4 }, { -29761, 10, -4 }, { 49239, 10, -4 }, { 35805, 10, -4 }, { 61999, 10, -4 }, { 48573, 10, -4 }, { 60865, 10, -4 }, { 513, 10, -4 }, { -64062, 10, -4 }, { 12138, 10, -4 }, { 10792, 10, -4 }, { 37667, 10, -4 }, { 5192, 10, -4 }, { 1471, 10, -4 }, { -86179, 10, -4 }, { -78561, 10, -4 }, { -64188, 10, -4 }, { -71785, 10, -4 }, { -54384, 10, -4 }, { -532, 10, -2 }, { -19118, 10, -4 }, { -22855, 10, -4 }, { -16758, 10, -4 }, { -9188, 10, -4 }, { 50521, 10, -4 }, { 48035, 10, -4 }, { 33728, 10, -4 }, { 27607, 10, -4 }, { -34777, 10, -4 }, { -42608, 10, -4 }, { -32799, 10, -4 }, { -28796, 10, -4 }, { 70505, 10, -4 }, { 64043, 10, -4 }, { 49831, 10, -4 }, { 47696, 10, -4 }, { 69894, 10, -4 }, { 60286, 10, -4 } }, y { { 20162, 10, -4 }, { 26765, 10, -4 }, { 24184, 10, -4 }, { 2991, 10, -4 }, { 26, 10, -2 }, { -3994, 10, -4 }, { 6454, 10, -4 }, { -467, 10, -4 }, { -3787, 10, -4 }, { -3812, 10, -4 }, { 19762, 10, -4 }, { -7108, 10, -4 }, { -4998, 10, -4 }, { -7847, 10, -4 }, { 1295, 10, -3 }, { -1031, 10, -3 }, { 8907, 10, -4 }, { -14348, 10, -4 }, { 2237, 10, -4 }, { -18796, 10, -4 }, { -5185, 10, -4 }, { -26206, 10, -4 }, { -20154, 10, -4 }, { 7398, 10, -4 }, { 10136, 10, -4 }, { -6403, 10, -4 }, { -12742, 10, -4 }, { -2364, 10, -4 }, { 20256, 10, -4 }, { 28481, 10, -4 }, { -919, 10, -4 }, { -17243, 10, -4 }, { -13725, 10, -4 }, { 2617, 10, -4 }, { -18608, 10, -4 }, { -6284, 10, -4 }, { 22413, 10, -4 }, { 1486, 10, -3 }, { -9975, 10, -4 }, { -18312, 10, -4 }, { 12788, 10, -4 }, { 1887, 10, -4 }, { -20525, 10, -4 }, { -23362, 10, -4 }, { 8514, 10, -4 }, { 16808, 10, -4 }, { -23777, 10, -4 }, { -16229, 10, -4 }, { -1059, 10, -4 }, { -358, 10, -3 }, { -25841, 10, -4 }, { -36775, 10, -4 }, { -25252, 10, -4 }, { -2183, 10, -3 } }, z { { 384, 10, -4 }, { 13126, 10, -4 }, { -11556, 10, -4 }, { 2664, 10, -4 }, { -3393, 10, -4 }, { -1136, 10, -4 }, { 2174, 10, -4 }, { -4, 10, -3 }, { -1104, 10, -4 }, { -2309, 10, -4 }, { -3414, 10, -4 }, { 1323, 10, -4 }, { 1344, 10, -3 }, { -6684, 10, -4 }, { -791, 10, -4 }, { 205, 10, -3 }, { -6598, 10, -4 }, { -3745, 10, -4 }, { 4497, 10, -4 }, { 522, 10, -4 }, { 603, 10, -4 }, { -3369, 10, -4 }, { 3358, 10, -4 }, { 13121, 10, -4 }, { -2241, 10, -4 }, { -11751, 10, -4 }, { 5042, 10, -4 }, { -13169, 10, -4 }, { -14312, 10, -4 }, { 1207, 10, -4 }, { 279, 10, -4 }, { -2295, 10, -4 }, { 17948, 10, -4 }, { 2052, 10, -3 }, { -5142, 10, -4 }, { -17541, 10, -4 }, { -5581, 10, -4 }, { 9981, 10, -4 }, { 13013, 10, -4 }, { -645, 10, -4 }, { 187, 10, -3 }, { 15406, 10, -4 }, { 11165, 10, -4 }, { -5135, 10, -4 }, { -17557, 10, -4 }, { -4062, 10, -4 }, { 966, 10, -4 }, { -14526, 10, -4 }, { 6144, 10, -4 }, { -10055, 10, -4 }, { -14261, 10, -4 }, { -609, 10, -4 }, { -187, 10, -4 }, { 14183, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB0AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 471176, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 18266740174423696514", "12166972 35 18272088300936957489", "12236239 1 17775564269082029351", "12516196 113 18343579616954123946", "12616971 3 17988918998851888677", "12623949 98 17559120874528843070", "13073987 5 18341610361258155008", "13533116 47 18342457066641958241", "13673619 4 18261112941576966900", "13685833 64 18408323271996367699", "13955234 65 18340202015839119760", "14170010 4 18411134753741618600", "14251757 52 14189282808078474858", "14251764 18 18202566176749600259", "14341114 176 18412262835016996399", "14350574 20 18259703393635003981", "15183329 4 18411696587045864391", "15352361 1 18411134698091737974", "17980427 26 17556277794635504140", "19141452 34 18272646887488461943", "20645477 70 18334009514769036284", "21049683 271 18335707156960936956", "21130935 74 18201998867394415251", "21150785 3 15719398329927871006", "21267235 1 18408889516157907151", "21315759 40 18060420244749755503", "21365058 113 17240773882248083453", "21682296 61 18408327666607774019", "21781051 124 17531830033696467011", "21792934 111 18342450440404466369", "221357 26 18334573525247089828", "2303208 19 17603873325592941035", "23081809 10 13045930318987459461", "23522609 53 18125751030564869105", "23559900 14 18335415828495097585", "25147074 1 18270698501049224488", "28498 318 18408882911389710655", "3004659 81 18187362138287021148", "3178227 256 18408610249079736795", "335352 9 18410855481803868039", "3421961 26 18341607136154583456", "3472631 163 7997678818672503370", "34797466 226 16298674983397673077", "350125 39 18411138017822110253", "4073 2 18189054368276283819", "46194498 28 17676205788584103004", "465052 167 18341896273010078550", "5104073 3 18201149937153795112", "59682541 35 18340475722037130650", "59755656 215 17749105574248510691", "8863177 126 18041289871470433971", "9709674 26 18262517129605569658" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4505, 10, -1 }, { 1852, 10, -2 }, { 246, 10, -2 }, { 87, 10, -2 }, { 2014, 10, -2 }, { 66, 10, -2 }, { -11, 10, -2 }, { -988, 10, -2 }, { -239, 10, -2 }, { -39, 10, -1 }, { 5, 10, -2 }, { 37, 10, -2 }, { 19, 10, -2 }, { 24, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 90968, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2654, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 240, 55, 376, 374, 316, 190, 90, 79, 304, 142, 130, 344, 153, 67, 388, 367, 318, 95, 178, 382, 54, 365, 134, 98, 192, 165, 205, 345, 356, 362, 216, 226, 305, 120, 252, 234, 375, 233, 176, 349, 317, 211, 336, 136, 44, 278, 114, 286, 160, 391, 331, 369, 325, 92, 228, 212, 71, 197, 146, 288, 371, 270, 370, 168, 364, 232, 311, 385, 129, 147, 169, 308, 274, 324, 262, 360, 110, 113, 89, 194, 238, 243, 108, 181, 293, 314, 389, 38, 196, 354, 279, 91, 352, 266, 74, 340, 239, 183, 222, 223, 100, 326, 224, 267, 189, 206, 94, 102, 49, 335, 348, 393, 299, 306, 171, 57, 373, 359, 350, 132, 162, 72, 164, 361, 236, 131, 297, 231, 268, 328, 204, 363, 300, 124, 21, 230, 214, 321, 357, 322, 76, 159, 188, 85, 40, 182, 355, 271, 381, 154, 104, 248, 272, 184, 141, 294, 156, 327, 339, 186, 42, 173, 319, 338, 167, 155, 395, 320, 283, 39, 117, 96, 264, 97, 56, 220, 284, 392, 275, 28, 292, 158, 61, 241, 191, 378, 15, 309, 201, 43, 217, 219, 138, 258, 203, 144, 277, 334, 35, 377, 143, 64, 63, 48, 29, 210, 58, 337, 261, 198, 380, 313, 111, 242, 139, 123, 177, 122, 126, 259, 150, 269, 69, 229, 118, 106, 16, 180, 157, 70, 249, 250, 251, 202, 276, 296, 103, 303, 384, 307, 330, 287, 80, 245, 24, 394, 161, 213, 14, 235, 281, 227, 112, 127, 75, 209, 291, 195, 115, 253, 390, 26, 255, 12, 398, 332, 329, 119, 199, 273, 135, 358, 372, 149, 333, 285, 140, 53, 30, 200, 351, 342, 18, 347, 105, 208, 78, 263, 151, 77, 31, 46, 22, 66, 260, 101, 295, 93, 179, 137, 175, 52, 289, 152, 5, 290, 99, 51, 10, 366, 187, 315, 81, 19, 65, 60, 45, 237, 7, 254, 121, 88, 68, 257, 207, 116, 62, 265, 41, 246, 368, 23, 86, 2, 280, 170, 107, 11, 312, 32, 379, 9, 218, 282, 298, 148, 172, 6, 215, 225, 47, 17, 174, 323, 386, 36, 185, 383, 145, 353, 301, 397, 221, 244, 50, 302, 84, 128, 133, 193, 310, 256, 59, 341, 87, 20, 83, 125, 33, 247, 34, 37, 13, 109, 396, 25, 343, 163, 8, 166, 27, 82, 346, 3, 73, 4, 387 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "23", "1 1.33", "10 0.36", "11 0.11", "12 -0.2", "13 -0.2", "14 0.37", "15 0.27", "16 0.27", "17 0.27", "18 0.27", "2 -0.65", "25 0.1", "3 -0.65", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "4 -0.85", "5 -0.81", "6 -0.81", "7 0.27", "8 -0.19", "9 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 cation", "5 1 4 7 9 11 rings", "6 10 19 20 21 22 23 rings", "6 5 6 15 16 17 18 rings" } } }, count { heavy-atom 23, 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 } } }