PC-Compound ::= { id { id cid 62142 }, 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 { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 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 }, aid2 { 10, 11, 11, 13, 7, 40, 8, 41, 9, 42, 12, 49, 8, 9, 23, 10, 24, 11, 25, 12, 26, 27, 28, 29, 14, 30, 31, 15, 32, 33, 16, 34, 35, 17, 36, 37, 18, 38, 39, 19, 43, 44, 20, 45, 46, 21, 47, 48, 22, 50, 51, 52, 53, 54 }, order { 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 3, top 8, bottom 9, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 10, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 11, bottom 7, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 12, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 2, bottom 9, below 27, parity clockwise, 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 { { -30727, 10, -4 }, { -16572, 10, -4 }, { -6376, 10, -3 }, { -67037, 10, -4 }, { -38928, 10, -4 }, { -31815, 10, -4 }, { -54028, 10, -4 }, { -5483, 10, -3 }, { -40139, 10, -4 }, { -43053, 10, -4 }, { -2915, 10, -3 }, { -42993, 10, -4 }, { -5758, 10, -4 }, { 7461, 10, -4 }, { 19514, 10, -4 }, { 3265, 10, -3 }, { 44663, 10, -4 }, { 58114, 10, -4 }, { 70079, 10, -4 }, { 83161, 10, -4 }, { 9509, 10, -3 }, { 108059, 10, -4 }, { -56717, 10, -4 }, { -54975, 10, -4 }, { -388, 10, -2 }, { -43401, 10, -4 }, { -29305, 10, -4 }, { -52045, 10, -4 }, { -42052, 10, -4 }, { -6619, 10, -4 }, { -5952, 10, -4 }, { 8214, 10, -4 }, { 7458, 10, -4 }, { 19582, 10, -4 }, { 18597, 10, -4 }, { 32513, 10, -4 }, { 33668, 10, -4 }, { 43634, 10, -4 }, { 4463, 10, -3 }, { -72436, 10, -4 }, { -66967, 10, -4 }, { -40101, 10, -4 }, { 59363, 10, -4 }, { 57953, 10, -4 }, { 70601, 10, -4 }, { 68668, 10, -4 }, { 82498, 10, -4 }, { 84683, 10, -4 }, { -2384, 10, -3 }, { 93531, 10, -4 }, { 9596, 10, -3 }, { 110082, 10, -4 }, { 10763, 10, -3 }, { 116458, 10, -4 } }, y { { 7242, 10, -4 }, { -11263, 10, -4 }, { -16714, 10, -4 }, { 10963, 10, -4 }, { -27713, 10, -4 }, { 34388, 10, -4 }, { -9324, 10, -4 }, { 5291, 10, -4 }, { -15145, 10, -4 }, { 13307, 10, -4 }, { -5886, 10, -4 }, { 27641, 10, -4 }, { -3213, 10, -4 }, { -9252, 10, -4 }, { -1067, 10, -4 }, { -7134, 10, -4 }, { 1222, 10, -4 }, { -4566, 10, -4 }, { 4171, 10, -4 }, { -1705, 10, -4 }, { 7197, 10, -4 }, { 1561, 10, -4 }, { -10391, 10, -4 }, { 5786, 10, -4 }, { -17087, 10, -4 }, { 13694, 10, -4 }, { -5508, 10, -4 }, { 33048, 10, -4 }, { 27933, 10, -4 }, { 6923, 10, -4 }, { -2604, 10, -4 }, { -1955, 10, -3 }, { -10011, 10, -4 }, { -616, 10, -4 }, { 9229, 10, -4 }, { -776, 10, -3 }, { -17363, 10, -4 }, { 11394, 10, -4 }, { 2092, 10, -4 }, { -12692, 10, -4 }, { 10635, 10, -4 }, { -26202, 10, -4 }, { -14559, 10, -4 }, { -5858, 10, -4 }, { 5105, 10, -4 }, { 14265, 10, -4 }, { -283, 10, -3 }, { -11724, 10, -4 }, { 29469, 10, -4 }, { 17269, 10, -4 }, { 8162, 10, -4 }, { -8396, 10, -4 }, { 793, 10, -4 }, { 8073, 10, -4 } }, z { { 1985, 10, -4 }, { 725, 10, -4 }, { 6637, 10, -4 }, { -1032, 10, -4 }, { -4786, 10, -4 }, { -2204, 10, -4 }, { -761, 10, -4 }, { 3651, 10, -4 }, { 187, 10, -3 }, { -1941, 10, -4 }, { -3346, 10, -4 }, { 3277, 10, -4 }, { -3741, 10, -4 }, { 842, 10, -4 }, { -3879, 10, -4 }, { 1119, 10, -4 }, { -3355, 10, -4 }, { 1123, 10, -4 }, { -2708, 10, -4 }, { 2635, 10, -4 }, { -847, 10, -4 }, { 4736, 10, -4 }, { -11343, 10, -4 }, { 14608, 10, -4 }, { 12578, 10, -4 }, { -12914, 10, -4 }, { -14324, 10, -4 }, { 371, 10, -4 }, { 14183, 10, -4 }, { 339, 10, -4 }, { -14688, 10, -4 }, { -2868, 10, -4 }, { 11788, 10, -4 }, { -14837, 10, -4 }, { -214, 10, -4 }, { 12067, 10, -4 }, { -27, 10, -2 }, { 628, 10, -4 }, { -14291, 10, -4 }, { 4862, 10, -4 }, { -1075, 10, -3 }, { -14321, 10, -4 }, { -3227, 10, -4 }, { 12018, 10, -4 }, { -13622, 10, -4 }, { 1344, 10, -4 }, { 13526, 10, -4 }, { -1561, 10, -4 }, { 402, 10, -4 }, { 319, 10, -3 }, { -11732, 10, -4 }, { 664, 10, -4 }, { 15647, 10, -4 }, { 2117, 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 "0000F2BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 312099, 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 { 60958, 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 { "100830 39 18410573951240774780", "10087517 78 18334295344595113788", "10299344 5 18113053840569849434", "10411042 1 18051130595714539959", "10666366 153 18059303072617210382", "10670039 82 18408316683511468872", "10730089 173 18411700971880393409", "11315181 36 18187364337753232463", "12082328 90 18412261727664786910", "12091667 2 18411701006250921622", "12107183 9 17613711523188028531", "13073987 5 18335422322633751410", "13403585 85 18413108355411916581", "13885169 127 18410575076959491062", "14251764 18 18040152925308164178", "14251764 46 18040433308735648570", "14428016 248 17822299007549184804", "14933364 13 18413671310108451152", "15328684 2 17968926493389442808", "15419008 47 17775280561092175576", "15461852 350 17632570582592101638", "15510794 2 18131074823581032566", "16989713 51 17488454359387761447", "17093844 174 18408040714756392362", "18336668 15 18113623378191493149", "20281389 69 18410573968699757656", "21150785 3 12607403291930352296", "21315763 28 18408604786429416436", "21792961 116 17561367245666758890", "22224240 67 17022901268696708898", "23559900 14 18343295985888091097", "246663 6 12251902586704229234", "33684 2 18186237351267461490", "4073 2 18259709999675397162", "444735 82 18340486790369078424", "5758199 1 17894630358138379130", "58260988 114 15720252724215881691", "59521270 166 10735888248955223251", "59521660 218 15140973898198769604", "59567204 34 18412262805369710249", "636775 72 18201441320737037449", "67123 10 18408886257485647626", "8209 1 18272370889443976566" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 3021, 10, -2 }, { 225, 10, -2 }, { 68, 10, -2 }, { 8296, 10, -2 }, { 138, 10, -2 }, { 1, 10, -2 }, { 447, 10, -2 }, { 346, 10, -2 }, { -618, 10, -2 }, { -3, 10, -2 }, { 7, 10, -2 }, { -3, 10, -2 }, { -7, 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 { 800117, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2533, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 158, 23, 146, 234, 141, 207, 167, 285, 248, 76, 189, 57, 176, 128, 111, 103, 123, 152, 2, 279, 98, 209, 210, 116, 143, 62, 122, 286, 20, 33, 151, 106, 71, 40, 235, 186, 19, 48, 165, 287, 31, 261, 223, 66, 4, 93, 140, 78, 237, 271, 253, 51, 46, 65, 90, 145, 63, 274, 92, 87, 255, 268, 196, 148, 139, 84, 14, 215, 74, 177, 127, 263, 34, 30, 8, 147, 44, 29, 89, 129, 206, 170, 166, 136, 256, 12, 236, 193, 85, 120, 156, 125, 80, 53, 242, 175, 259, 249, 288, 37, 117, 9, 114, 41, 36, 162, 280, 105, 212, 266, 227, 172, 270, 82, 113, 54, 96, 179, 230, 126, 264, 3, 18, 124, 11, 267, 241, 56, 27, 265, 17, 115, 107, 86, 42, 100, 213, 68, 225, 200, 45, 58, 246, 254, 95, 185, 198, 135, 211, 77, 251, 231, 154, 102, 99, 178, 149, 199, 10, 226, 91, 75, 88, 282, 278, 83, 110, 108, 15, 258, 43, 272, 197, 276, 160, 97, 217, 22, 109, 275, 112, 281, 134, 21, 157, 138, 50, 73, 69, 104, 118, 137, 218, 7, 81, 164, 273, 191, 188, 228, 183, 61, 6, 202, 190, 187, 250, 229, 144, 239, 247, 221, 203, 55, 39, 47, 204, 208, 32, 49, 155, 72, 243, 142, 16, 132, 119, 174, 214, 67, 131, 163, 201, 153, 284, 159, 59, 238, 64, 205, 252, 79, 233, 171, 173, 28, 181, 5, 52, 283, 161, 222, 130, 180, 169, 269, 195, 60, 24, 26, 216, 244, 13, 182, 184, 219, 224, 194, 101, 260, 94, 192, 245, 25, 220, 70, 232, 35, 133, 262, 240, 150, 121, 277, 257, 168 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 -0.56", "10 0.28", "11 0.56", "12 0.28", "13 0.28", "2 -0.56", "3 -0.68", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "49 0.4", "5 -0.68", "6 -0.68", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 122, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "6 1 7 8 9 10 11 rings" } } }, count { heavy-atom 22, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }