PC-Compounds ::= { { id { id cid 53364516 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 6, 10, 12, 4, 12, 16, 5, 19, 7, 11, 33, 8, 34, 35, 9, 36, 37, 10, 38, 39, 40, 41, 13, 42, 43, 14, 15, 17, 44, 18, 45, 19, 46, 20, 47, 20, 48, 21, 49, 22, 23, 24, 50, 25, 51, 26, 27, 26, 52, 53, 28, 29, 30, 54, 31, 55, 32, 56, 32, 57, 58 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 11, below 33, 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, 55, 56, 57, 58 }, conformers { { x { { -2081, 10, -3 }, { -36657, 10, -4 }, { -1339, 10, -3 }, { -15435, 10, -4 }, { -361, 10, -3 }, { -41444, 10, -4 }, { -51865, 10, -4 }, { -63078, 10, -4 }, { -5735, 10, -3 }, { -47115, 10, -4 }, { -46759, 10, -4 }, { -23806, 10, -4 }, { -35552, 10, -4 }, { -30066, 10, -4 }, { -30635, 10, -4 }, { 117, 10, -4 }, { -1966, 10, -3 }, { -20229, 10, -4 }, { 6014, 10, -4 }, { -14743, 10, -4 }, { 20064, 10, -4 }, { 28872, 10, -4 }, { 24983, 10, -4 }, { 42599, 10, -4 }, { 38711, 10, -4 }, { 4752, 10, -3 }, { 51741, 10, -4 }, { 57041, 10, -4 }, { 55254, 10, -4 }, { 65855, 10, -4 }, { 64067, 10, -4 }, { 69367, 10, -4 }, { -33047, 10, -4 }, { -46848, 10, -4 }, { -56086, 10, -4 }, { -69699, 10, -4 }, { -69187, 10, -4 }, { -65437, 10, -4 }, { -52553, 10, -4 }, { -51896, 10, -4 }, { -42496, 10, -4 }, { -53331, 10, -4 }, { -53011, 10, -4 }, { -33998, 10, -4 }, { -34803, 10, -4 }, { 401, 10, -3 }, { -15433, 10, -4 }, { -16395, 10, -4 }, { -6649, 10, -4 }, { 25187, 10, -4 }, { 18309, 10, -4 }, { 42543, 10, -4 }, { 58192, 10, -4 }, { 54407, 10, -4 }, { 51213, 10, -4 }, { 69982, 10, -4 }, { 66803, 10, -4 }, { 76229, 10, -4 } }, y { { -47, 10, -3 }, { 7393, 10, -4 }, { 9608, 10, -4 }, { 17966, 10, -4 }, { 21539, 10, -4 }, { 3336, 10, -4 }, { 13296, 10, -4 }, { 15906, 10, -4 }, { 20069, 10, -4 }, { 9992, 10, -4 }, { -1106, 10, -3 }, { 4792, 10, -4 }, { -21062, 10, -4 }, { -25637, 10, -4 }, { -25774, 10, -4 }, { 8443, 10, -4 }, { -34926, 10, -4 }, { -35062, 10, -4 }, { 15846, 10, -4 }, { -39638, 10, -4 }, { 17514, 10, -4 }, { 7394, 10, -4 }, { 29271, 10, -4 }, { 9031, 10, -4 }, { 30909, 10, -4 }, { 20789, 10, -4 }, { -1462, 10, -4 }, { -1593, 10, -4 }, { -11447, 10, -4 }, { -11709, 10, -4 }, { -21562, 10, -4 }, { -21693, 10, -4 }, { 3504, 10, -4 }, { 22834, 10, -4 }, { 9826, 10, -4 }, { 23766, 10, -4 }, { 688, 10, -3 }, { 21191, 10, -4 }, { 29884, 10, -4 }, { 492, 10, -4 }, { 13816, 10, -4 }, { -13024, 10, -4 }, { -12828, 10, -4 }, { -22303, 10, -4 }, { -2227, 10, -3 }, { 2605, 10, -4 }, { -38537, 10, -4 }, { -38728, 10, -4 }, { -46879, 10, -4 }, { -189, 10, -3 }, { 37309, 10, -4 }, { 40067, 10, -4 }, { 2223, 10, -3 }, { 6113, 10, -4 }, { -11495, 10, -4 }, { -11812, 10, -4 }, { -29338, 10, -4 }, { -29569, 10, -4 } }, z { { -23318, 10, -4 }, { -7836, 10, -4 }, { -4712, 10, -4 }, { 5746, 10, -4 }, { 10598, 10, -4 }, { 5632, 10, -4 }, { 10892, 10, -4 }, { 853, 10, -4 }, { -12656, 10, -4 }, { -17762, 10, -4 }, { 5423, 10, -4 }, { -12672, 10, -4 }, { 5625, 10, -4 }, { -6354, 10, -4 }, { 17798, 10, -4 }, { -7104, 10, -4 }, { -6163, 10, -4 }, { 1799, 10, -3 }, { 2817, 10, -4 }, { 6009, 10, -4 }, { 4709, 10, -4 }, { 894, 10, -4 }, { 10377, 10, -4 }, { 2745, 10, -4 }, { 12229, 10, -4 }, { 8414, 10, -4 }, { -1212, 10, -4 }, { -14113, 10, -4 }, { 7873, 10, -4 }, { -17931, 10, -4 }, { 4055, 10, -4 }, { -8847, 10, -4 }, { 12644, 10, -4 }, { 12998, 10, -4 }, { 20394, 10, -4 }, { 4654, 10, -4 }, { -345, 10, -4 }, { -1996, 10, -3 }, { -11625, 10, -4 }, { -20375, 10, -4 }, { -26941, 10, -4 }, { -3122, 10, -4 }, { 1428, 10, -3 }, { -15914, 10, -4 }, { 27203, 10, -4 }, { -15337, 10, -4 }, { -15493, 10, -4 }, { 27468, 10, -4 }, { 6159, 10, -4 }, { -3436, 10, -4 }, { 13394, 10, -4 }, { 16634, 10, -4 }, { 9926, 10, -4 }, { -2132, 10, -3 }, { 17969, 10, -4 }, { -27977, 10, -4 }, { 11127, 10, -4 }, { -11819, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E472400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 942179, 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 { 3045, 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 { "10 15 10663805383087164644", "10391435 84 18412542125000234714", "10864689 126 18338515219236726698", "11135609 99 18335979763394605410", "11370993 144 18340486784696367849", "11524674 6 18342737390989693423", "12422481 6 16917073235436150772", "12643181 29 18408884019259443578", "12655364 131 16271096903616323902", "13135754 10 17605000393572977299", "1361 87 18341626923169331638", "13782708 43 18339360876532302903", "14400156 162 18263094245046851657", "14444916 359 18262526901362738171", "14856354 85 16081094770856190537", "14910302 57 18187639258356732932", "15001296 14 18118679065842016042", "15230672 131 18041556923852155154", "15274700 259 17606662653580433813", "15361156 5 18343303695275591380", "15392192 29 18130804317486156182", "15927050 60 18409720743630069263", "16067689 134 17694230967071854353", "19301679 30 17829614207683581731", "19315958 150 18194686097431000705", "19958102 18 18260818332738074879", "21279426 13 18410854365069789536", "23516275 137 17680447562536290106", "23559900 14 18412541046235923920", "25019877 29 12757445912009398305", "32027 91 18342455933350633072", "3383291 50 18130783460719545095", "3729539 64 18190737531631457138", "4015057 19 17916855937221021945", "4058900 60 17899130521348813925", "4073 2 18338793550376602184", "44062 13 18334577979249787386", "4435113 14 18264507207556762310", "508706 21 18188206623431494187", "5265222 85 18113908168739667159", "6371380 46 18338795620044338881", "6695519 79 17194605625363583792", "70251023 43 17337289223767478655", "8863177 126 18339366361537608818" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63275, 10, -2 }, { 1755, 10, -2 }, { 444, 10, -2 }, { 166, 10, -2 }, { 1673, 10, -2 }, { 322, 10, -2 }, { 39, 10, -2 }, { 174, 10, -2 }, { 352, 10, -2 }, { -109, 10, -2 }, { -173, 10, -2 }, { -43, 10, -2 }, { 22, 10, -2 }, { 311, 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 { 1388773, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3404, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 247, 190, 330, 270, 276, 260, 252, 88, 147, 185, 282, 134, 91, 42, 136, 303, 107, 10, 36, 218, 224, 93, 204, 47, 202, 243, 197, 323, 223, 173, 314, 28, 110, 124, 196, 259, 55, 184, 24, 195, 117, 96, 20, 97, 63, 166, 228, 242, 138, 159, 221, 132, 2, 307, 301, 240, 119, 4, 222, 61, 99, 54, 157, 189, 41, 212, 155, 127, 250, 203, 21, 225, 164, 326, 287, 321, 130, 100, 194, 137, 281, 133, 74, 52, 102, 257, 92, 182, 208, 248, 295, 310, 210, 265, 180, 230, 38, 290, 299, 131, 327, 120, 332, 302, 69, 211, 251, 207, 200, 82, 306, 154, 217, 317, 103, 285, 17, 57, 71, 113, 90, 322, 162, 241, 280, 186, 140, 151, 277, 83, 129, 319, 34, 76, 56, 153, 115, 26, 293, 45, 101, 253, 126, 109, 75, 141, 156, 313, 192, 59, 279, 70, 150, 205, 288, 214, 9, 320, 178, 32, 13, 22, 318, 234, 148, 53, 135, 291, 6, 139, 67, 333, 273, 65, 238, 170, 261, 44, 174, 16, 231, 324, 244, 31, 315, 199, 266, 289, 5, 167, 215, 168, 284, 193, 123, 297, 104, 233, 305, 308, 114, 209, 219, 50, 105, 328, 122, 80, 14, 46, 94, 183, 143, 60, 254, 309, 78, 275, 175, 176, 23, 220, 11, 73, 142, 116, 146, 149, 145, 267, 72, 85, 262, 286, 245, 237, 98, 79, 256, 206, 198, 331, 274, 18, 169, 179, 236, 335, 171, 304, 62, 95, 177, 181, 12, 278, 213, 68, 163, 235, 263, 121, 255, 272, 316, 187, 229, 298, 81, 258, 89, 160, 165, 232, 58, 269, 216, 239, 246, 3, 84, 27, 51, 49, 249, 77, 29, 43, 312, 19, 125, 227, 191, 86, 268, 8, 15, 87, 283, 325, 334, 118, 226, 144, 40, 33, 48, 311, 158, 35, 294, 64, 25, 152, 300, 37, 111, 201, 66, 106, 172, 7, 30, 329, 108, 296, 128, 292, 264, 112, 188, 161, 336, 271, 39 } } } } }, 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 -0.57", "10 0.3", "11 0.14", "12 0.64", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.3", "17 -0.15", "18 -0.15", "19 0.17", "2 -0.66", "20 -0.15", "21 0.05", "22 -0.15", "23 -0.15", "25 -0.15", "26 -0.15", "28 -0.15", "29 -0.15", "3 0.56", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.42", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.23", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.3" } }, { 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 { 72, 10, -1 } }, { 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 1 acceptor", "5 3 4 5 16 19 rings", "6 13 14 15 17 18 20 rings", "6 2 6 7 8 9 10 rings", "6 21 22 23 24 25 26 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 } } }