PC-Compounds ::= { { id { id cid 71219191 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { s, s, o, o, o, o, o, n, c, c, c, c, 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, 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, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 34, 34, 34 }, aid2 { 32, 33, 33, 34, 11, 57, 14, 60, 13, 23, 25, 23, 31, 33, 13, 14, 16, 17, 11, 13, 18, 35, 12, 36, 15, 19, 37, 21, 38, 20, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 22, 53, 54, 23, 55, 56, 24, 58, 59, 27, 61, 26, 28, 62, 27, 63, 64, 65, 29, 30, 66, 67, 68, 31, 69, 32, 70, 71, 72, 73 }, order { single, single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 13, bottom 18, below 35, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 12, bottom 10, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 15, bottom 19, below 37, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 9, bottom 21, below 38, parity any, type tetrahedral }, tetrahedral { center 25, above 6, top 26, bottom 28, below 62, parity clockwise, type tetrahedral }, planar { left 24, ltop 22, lbottom 61, right 27, rtop 65, rbottom 26, parity opposite, type planar }, planar { left 28, ltop 25, lbottom 29, right 30, rtop 69, rbottom 31, parity opposite, type planar } }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -73488, 10, -4 }, { -79714, 10, -4 }, { 52175, 10, -4 }, { 18983, 10, -4 }, { 38774, 10, -4 }, { -3816, 10, -4 }, { -884, 10, -3 }, { -56441, 10, -4 }, { 32183, 10, -4 }, { 31897, 10, -4 }, { 45154, 10, -4 }, { 42911, 10, -4 }, { 34368, 10, -4 }, { 19948, 10, -4 }, { 38281, 10, -4 }, { 44991, 10, -4 }, { 30628, 10, -4 }, { 2484, 10, -3 }, { 55542, 10, -4 }, { 33452, 10, -4 }, { 6512, 10, -4 }, { 21942, 10, -4 }, { -3003, 10, -4 }, { 981, 10, -3 }, { -12855, 10, -4 }, { -9133, 10, -4 }, { 3335, 10, -4 }, { -26875, 10, -4 }, { -29262, 10, -4 }, { -3617, 10, -3 }, { -50144, 10, -4 }, { -57775, 10, -4 }, { -68784, 10, -4 }, { -69424, 10, -4 }, { 24795, 10, -4 }, { 51677, 10, -4 }, { 35206, 10, -4 }, { 21694, 10, -4 }, { 46556, 10, -4 }, { 3023, 10, -3 }, { 45058, 10, -4 }, { 45936, 10, -4 }, { 53956, 10, -4 }, { 28886, 10, -4 }, { 39623, 10, -4 }, { 22251, 10, -4 }, { 30813, 10, -4 }, { 22587, 10, -4 }, { 15362, 10, -4 }, { 58734, 10, -4 }, { 53792, 10, -4 }, { 63827, 10, -4 }, { 4184, 10, -3 }, { 30287, 10, -4 }, { 7567, 10, -4 }, { 1749, 10, -4 }, { 54106, 10, -4 }, { 25572, 10, -4 }, { 18887, 10, -4 }, { 11554, 10, -4 }, { 6189, 10, -4 }, { -11746, 10, -4 }, { -17364, 10, -4 }, { -7642, 10, -4 }, { 7159, 10, -4 }, { -32324, 10, -4 }, { -36867, 10, -4 }, { -20279, 10, -4 }, { -33179, 10, -4 }, { -55029, 10, -4 }, { -66119, 10, -4 }, { -60718, 10, -4 }, { -7534, 10, -3 } }, y { { -8851, 10, -4 }, { -1164, 10, -4 }, { 6077, 10, -4 }, { -29689, 10, -4 }, { -22933, 10, -4 }, { -1543, 10, -4 }, { -13407, 10, -4 }, { 2319, 10, -4 }, { -26309, 10, -4 }, { -2582, 10, -4 }, { 4999, 10, -4 }, { 19061, 10, -4 }, { -1774, 10, -3 }, { -21825, 10, -4 }, { 17701, 10, -4 }, { -25321, 10, -4 }, { -41074, 10, -4 }, { 1678, 10, -4 }, { 27752, 10, -4 }, { 30576, 10, -4 }, { -22505, 10, -4 }, { 37867, 10, -4 }, { -12192, 10, -4 }, { 29294, 10, -4 }, { 921, 10, -3 }, { 21346, 10, -4 }, { 2902, 10, -3 }, { 4937, 10, -4 }, { 1619, 10, -4 }, { 4444, 10, -4 }, { 306, 10, -4 }, { -5621, 10, -4 }, { -2126, 10, -4 }, { 6676, 10, -4 }, { -509, 10, -4 }, { -709, 10, -4 }, { 24176, 10, -4 }, { -11638, 10, -4 }, { 13617, 10, -4 }, { 10365, 10, -4 }, { -3273, 10, -3 }, { -1544, 10, -3 }, { -26965, 10, -4 }, { -47646, 10, -4 }, { -44716, 10, -4 }, { -42315, 10, -4 }, { -496, 10, -4 }, { 12385, 10, -4 }, { -3705, 10, -4 }, { 29129, 10, -4 }, { 37741, 10, -4 }, { 23187, 10, -4 }, { 37534, 10, -4 }, { 28013, 10, -4 }, { -2067, 10, -3 }, { -32317, 10, -4 }, { -2942, 10, -4 }, { 42277, 10, -4 }, { 46276, 10, -4 }, { -26217, 10, -4 }, { 2351, 10, -3 }, { 11633, 10, -4 }, { 28614, 10, -4 }, { 18035, 10, -4 }, { 35291, 10, -4 }, { 10547, 10, -4 }, { -6132, 10, -4 }, { -243, 10, -3 }, { 6785, 10, -4 }, { -8162, 10, -4 }, { 16565, 10, -4 }, { 447, 10, -4 }, { 7812, 10, -4 } }, z { { 12013, 10, -4 }, { -16698, 10, -4 }, { -20806, 10, -4 }, { 22017, 10, -4 }, { -21632, 10, -4 }, { -127, 10, -4 }, { 19055, 10, -4 }, { -3889, 10, -4 }, { 1528, 10, -4 }, { -10987, 10, -4 }, { -8405, 10, -4 }, { -21, 10, -2 }, { -11312, 10, -4 }, { 10067, 10, -4 }, { 12609, 10, -4 }, { 10038, 10, -4 }, { -2819, 10, -4 }, { -23931, 10, -4 }, { -2918, 10, -4 }, { 19397, 10, -4 }, { 2731, 10, -4 }, { 12381, 10, -4 }, { 8367, 10, -4 }, { 9949, 10, -4 }, { 3281, 10, -4 }, { -5383, 10, -4 }, { -18, 10, -2 }, { 128, 10, -4 }, { -14348, 10, -4 }, { 986, 10, -3 }, { 8239, 10, -4 }, { 1808, 10, -3 }, { -3058, 10, -4 }, { -29527, 10, -4 }, { -3035, 10, -4 }, { -1717, 10, -4 }, { -797, 10, -3 }, { 1367, 10, -3 }, { 18564, 10, -4 }, { 13468, 10, -4 }, { 18111, 10, -4 }, { 14662, 10, -4 }, { 3948, 10, -4 }, { 5769, 10, -4 }, { -7923, 10, -4 }, { -9772, 10, -4 }, { -32848, 10, -4 }, { -23861, 10, -4 }, { -25059, 10, -4 }, { -13299, 10, -4 }, { 1186, 10, -4 }, { 2601, 10, -4 }, { 20573, 10, -4 }, { 29596, 10, -4 }, { -801, 10, -3 }, { 3827, 10, -4 }, { -23885, 10, -4 }, { 3023, 10, -4 }, { 18733, 10, -4 }, { 27243, 10, -4 }, { 18385, 10, -4 }, { 13913, 10, -4 }, { -5478, 10, -4 }, { -15753, 10, -4 }, { -9844, 10, -4 }, { -19892, 10, -4 }, { -15644, 10, -4 }, { -19131, 10, -4 }, { 2006, 10, -3 }, { 28225, 10, -4 }, { -26237, 10, -4 }, { -3175, 10, -3 }, { -38648, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043EB7F700000001" }, { 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 { 679516, 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 { 55823, 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 { "11475781 23 17022892420852771109", "12156800 1 15617154924940852096", "12166972 35 17823985533273277426", "12522641 24 17917437592131090321", "13402501 40 18337963393253876912", "13533116 47 18131358526606675873", "1361 2 18060145357308514838", "13617811 41 18041284356806512637", "14931854 50 18264508225584532540", "15328829 1 17489296547515104869", "15351334 14 18115570657093040823", "17492 89 18050010987064133694", "1813 80 17917429761962460571", "19026451 147 18341332180938319346", "19319366 153 18186519895317138995", "20775438 99 18341602750524242543", "22121540 332 17750493145137738653", "22149856 69 17896624855109032529", "23559900 14 17458356195087101683", "345986 75 17632301124881651017", "394071 54 18130515214151934905", "4093350 32 17560816437053023131", "437795 51 18338524135324640819", "513532 50 17846500331564003208", "5265222 85 17902521719988724128", "59755656 215 18409162251493888081", "6669772 16 18339920540524246505", "70251023 43 17985847946996237414", "86090 222 18335991968330021784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67308, 10, -2 }, { 1761, 10, -2 }, { 426, 10, -2 }, { 224, 10, -2 }, { 3764, 10, -2 }, { 22, 10, -2 }, { -83, 10, -2 }, { 19, 10, -2 }, { -536, 10, -2 }, { -904, 10, -2 }, { 158, 10, -2 }, { 114, 10, -2 }, { 17, 10, -2 }, { 155, 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 { 1334354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 404, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 618, 603, 223, 162, 20, 627, 686, 718, 520, 462, 186, 570, 459, 215, 50, 668, 333, 556, 525, 457, 282, 616, 594, 386, 709, 275, 698, 53, 248, 677, 60, 410, 103, 679, 726, 544, 606, 490, 743, 188, 454, 75, 98, 377, 588, 399, 546, 451, 114, 654, 425, 180, 692, 674, 51, 673, 173, 601, 19, 403, 513, 597, 653, 359, 246, 750, 736, 509, 395, 68, 131, 127, 479, 258, 213, 744, 159, 272, 569, 40, 710, 455, 320, 111, 41, 337, 523, 554, 540, 125, 187, 324, 64, 107, 226, 621, 496, 35, 106, 476, 550, 453, 436, 737, 24, 368, 644, 82, 42, 34, 482, 245, 619, 136, 379, 593, 17, 148, 438, 341, 392, 206, 23, 549, 366, 415, 266, 748, 269, 487, 624, 285, 342, 318, 305, 558, 449, 9, 118, 230, 228, 699, 670, 527, 120, 573, 264, 177, 571, 296, 67, 417, 199, 73, 473, 283, 439, 393, 88, 146, 4, 142, 196, 351, 87, 746, 108, 319, 303, 81, 298, 420, 27, 390, 690, 362, 12, 531, 723, 478, 412, 116, 426, 38, 176, 371, 356, 10, 231, 647, 293, 301, 44, 385, 401, 47, 62, 370, 151, 360, 63, 470, 511, 503, 13, 655, 299, 122, 207, 70, 376, 428, 701, 446, 72, 255, 30, 155, 404, 696, 380, 208, 367, 418, 2, 491, 287, 464, 137, 394, 119, 205, 553, 174, 212, 534, 21, 135, 94, 144, 398, 474, 592, 193, 147, 129, 657, 22, 339, 48, 211, 747, 78, 331, 143, 567, 250, 90, 577, 340, 18, 724, 532, 39, 397, 626, 254, 387, 294, 279, 365, 495, 260, 154, 265, 375, 327, 720, 8, 178, 6, 517, 300, 158, 91, 181, 191, 247, 16, 156, 3, 95, 54, 252, 431, 352, 210, 307, 494, 5, 244, 61, 437, 15, 209, 33, 302, 623, 55, 97, 112, 651, 52, 235, 445, 166, 126, 432, 80, 388, 65, 667, 171, 471, 225, 99, 233, 344, 613, 738, 202, 336, 184, 405, 121, 419, 289, 7, 58, 26, 150, 28, 25, 59 } } } } }, 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 { "33", "1 -0.08", "10 0.06", "11 0.28", "13 0.45", "14 0.28", "2 -0.29", "21 0.06", "22 0.14", "23 0.66", "24 -0.29", "25 0.42", "26 0.14", "27 -0.29", "28 -0.28", "29 0.14", "3 -0.68", "30 -0.1", "31 0.18", "32 -0.11", "33 0.43", "34 0.23", "4 -0.68", "5 -0.57", "57 0.4", "6 -0.43", "60 0.4", "61 0.15", "65 0.15", "69 0.15", "7 -0.57", "70 0.15", "8 -0.57", "9 0.06" } }, { 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 { 54, 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 { "11", "1 29 hydrophobe", "1 3 acceptor", "1 3 donor", "1 34 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "3 9 16 17 hydrophobe", "5 1 8 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }