PC-Compounds ::= { { id { id cid 57340250 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 21, 21, 22, 22, 22, 22, 23, 24, 24, 24 }, aid2 { 4, 5, 11, 14, 11, 5, 6, 25, 8, 26, 7, 27, 28, 9, 29, 30, 10, 31, 11, 32, 33, 12, 34, 13, 35, 15, 36, 37, 38, 39, 16, 40, 17, 41, 18, 42, 43, 20, 44, 20, 21, 45, 46, 47, 23, 48, 23, 24, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 25, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 8, below 26, parity any, type tetrahedral }, planar { left 8, ltop 5, lbottom 31, right 10, rtop 34, rbottom 12, parity opposite, type planar }, planar { left 12, ltop 10, lbottom 35, right 13, rtop 36, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 13, lbottom 40, right 16, rtop 41, rbottom 17, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 44, right 20, rtop 47, rbottom 19, parity opposite, type planar }, planar { left 21, ltop 19, lbottom 48, right 23, rtop 51, rbottom 22, 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 }, conformers { { x { { -31474, 10, -4 }, { -94681, 10, -4 }, { -75398, 10, -4 }, { -37665, 10, -4 }, { -31099, 10, -4 }, { -52393, 10, -4 }, { -59214, 10, -4 }, { -18822, 10, -4 }, { -74422, 10, -4 }, { -7186, 10, -4 }, { -81168, 10, -4 }, { 4596, 10, -4 }, { 16189, 10, -4 }, { -102502, 10, -4 }, { 27972, 10, -4 }, { 39582, 10, -4 }, { 51889, 10, -4 }, { 6334, 10, -3 }, { 80851, 10, -4 }, { 69461, 10, -4 }, { 77145, 10, -4 }, { 80283, 10, -4 }, { 83982, 10, -4 }, { 70736, 10, -4 }, { -32844, 10, -4 }, { -37557, 10, -4 }, { -56519, 10, -4 }, { -54817, 10, -4 }, { -5548, 10, -3 }, { -56395, 10, -4 }, { -19579, 10, -4 }, { -7812, 10, -3 }, { -77254, 10, -4 }, { -6437, 10, -4 }, { 3768, 10, -4 }, { 17014, 10, -4 }, { -113039, 10, -4 }, { -99896, 10, -4 }, { -101005, 10, -4 }, { 27218, 10, -4 }, { 40356, 10, -4 }, { 49809, 10, -4 }, { 54788, 10, -4 }, { 6676, 10, -3 }, { 89487, 10, -4 }, { 8391, 10, -3 }, { 66121, 10, -4 }, { 6854, 10, -3 }, { 89402, 10, -4 }, { 75648, 10, -4 }, { 92594, 10, -4 }, { 68315, 10, -4 }, { 75185, 10, -4 }, { 61362, 10, -4 } }, y { { -5548, 10, -4 }, { 9387, 10, -4 }, { 9576, 10, -4 }, { 2872, 10, -4 }, { -10084, 10, -4 }, { 3915, 10, -4 }, { 6285, 10, -4 }, { -9664, 10, -4 }, { 6856, 10, -4 }, { -1558, 10, -3 }, { 8757, 10, -4 }, { -14869, 10, -4 }, { -20813, 10, -4 }, { 11169, 10, -4 }, { -20109, 10, -4 }, { -26038, 10, -4 }, { -25323, 10, -4 }, { -18943, 10, -4 }, { -1288, 10, -4 }, { -7723, 10, -4 }, { 12348, 10, -4 }, { 37137, 10, -4 }, { 23505, 10, -4 }, { 44176, 10, -4 }, { 1227, 10, -3 }, { -18448, 10, -4 }, { -5181, 10, -4 }, { 12174, 10, -4 }, { 15614, 10, -4 }, { -1723, 10, -4 }, { -4075, 10, -4 }, { -2488, 10, -4 }, { 15211, 10, -4 }, { -21207, 10, -4 }, { -9201, 10, -4 }, { -26483, 10, -4 }, { 11506, 10, -4 }, { 20613, 10, -4 }, { 275, 10, -3 }, { -14394, 10, -4 }, { -31827, 10, -4 }, { -20029, 10, -4 }, { -35527, 10, -4 }, { -2387, 10, -3 }, { -786, 10, -4 }, { -742, 10, -3 }, { -2848, 10, -4 }, { 13012, 10, -4 }, { 43084, 10, -4 }, { 36404, 10, -4 }, { 22923, 10, -4 }, { 54159, 10, -4 }, { 45322, 10, -4 }, { 38615, 10, -4 } }, z { { -25317, 10, -4 }, { 701, 10, -3 }, { 19678, 10, -4 }, { -1551, 10, -3 }, { -11725, 10, -4 }, { -16732, 10, -4 }, { -3193, 10, -4 }, { -3568, 10, -4 }, { -4474, 10, -4 }, { -6697, 10, -4 }, { 8921, 10, -4 }, { 1651, 10, -4 }, { -1554, 10, -4 }, { 18863, 10, -4 }, { 6798, 10, -4 }, { 3628, 10, -4 }, { 12204, 10, -4 }, { 4894, 10, -4 }, { 1619, 10, -4 }, { 8976, 10, -4 }, { -344, 10, -3 }, { -5531, 10, -4 }, { -484, 10, -4 }, { 3984, 10, -4 }, { -13165, 10, -4 }, { -9258, 10, -4 }, { -2128, 10, -3 }, { -23526, 10, -4 }, { 122, 10, -3 }, { 3764, 10, -4 }, { 5738, 10, -4 }, { -8841, 10, -4 }, { -10973, 10, -4 }, { -15971, 10, -4 }, { 10899, 10, -4 }, { -10801, 10, -4 }, { 15966, 10, -4 }, { 23736, 10, -4 }, { 25689, 10, -4 }, { 16015, 10, -4 }, { -5557, 10, -4 }, { 21583, 10, -4 }, { 14982, 10, -4 }, { -4181, 10, -4 }, { 8358, 10, -4 }, { -6945, 10, -4 }, { 18107, 10, -4 }, { -10063, 10, -4 }, { -678, 10, -3 }, { -15442, 10, -4 }, { 6125, 10, -4 }, { 198, 10, -4 }, { 13928, 10, -4 }, { 5062, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036AF15A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 168157, 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 { 15223, 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 { "10066227 49 10231754504701828180", "106641 1 17095246886703361479", "12539765 74 18130788941182445230", "13530399 1 18201720643781924641", "14117953 113 14979950363806576659", "14428016 248 18202566155665056803", "14598715 104 16661465347710726038", "14617042 71 18410294713556689276", "14849402 71 18410007758307249469", "14918687 75 18334577963373308251", "14919807 6 14189582896973577363", "15064981 194 17917144034557300366", "15152005 1 9509812963463229896", "15152005 77 9439142952909170696", "15690457 1 12973892489693098307", "15706992 2 18413113844222138062", "16993427 108 11314303953964869222", "1754908 1 16588024576265373611", "1768 124 9007068985385818436", "1768 4 18261108577948157782", "20165401 70 9079121068738378760", "20501277 180 17916860339889906048", "20771845 140 14129053708687044234", "21095123 293 18130506345218704601", "21130935 74 16299785318238027235", "23524908 199 11383831545924258555", "3711267 37 18272088266645979064", "474113 269 8790888479707604586", "5312510 48 18335974368746097116", "59682541 35 17385445401727494571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4763, 10, -1 }, { 3857, 10, -2 }, { 395, 10, -2 }, { 161, 10, -2 }, { 3307, 10, -2 }, { 371, 10, -2 }, { 2, 10, -1 }, { 3416, 10, -2 }, { -148, 10, -1 }, { -1503, 10, -2 }, { -69, 10, -2 }, { 437, 10, -2 }, { 13, 10, -2 }, { -345, 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 { 918092, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 289, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 232, 10, 234, 72, 95, 223, 8, 87, 185, 158, 229, 50, 77, 189, 13, 164, 63, 163, 70, 198, 9, 142, 28, 154, 19, 62, 172, 25, 195, 103, 102, 104, 106, 107, 221, 11, 174, 186, 58, 188, 228, 197, 32, 69, 204, 227, 65, 167, 44, 148, 110, 4, 85, 230, 35, 209, 61, 179, 15, 176, 45, 27, 231, 170, 6, 192, 126, 52, 235, 26, 128, 40, 155, 34, 183, 84, 208, 48, 194, 131, 181, 212, 39, 71, 184, 98, 210, 1, 193, 161, 41, 233, 73, 79, 191, 236, 59, 124, 152, 109, 129, 137, 169, 91, 211, 46, 157, 49, 53, 12, 113, 151, 218, 136, 74, 153, 76, 43, 213, 182, 30, 16, 75, 36, 68, 82, 173, 224, 122, 31, 54, 162, 178, 60, 57, 115, 200, 119, 66, 149, 216, 171, 121, 47, 89, 202, 112, 88, 42, 135, 150, 125, 111, 220, 215, 18, 206, 64, 134, 81, 94, 99, 127, 24, 175, 22, 187, 160, 145, 117, 144, 86, 180, 97, 205, 156, 130, 7, 21, 56, 92, 118, 5, 114, 199, 133, 96, 177, 67, 120, 29, 166, 20, 101, 138, 37, 123, 78, 168, 159, 108, 201, 17, 143, 80, 93, 51, 100, 23, 207, 190, 196, 219, 225, 33, 38, 165, 83, 140, 132, 14, 217, 3, 226, 222, 147, 141, 105, 55, 90, 146, 203, 139, 214, 116 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.3", "10 -0.15", "11 0.66", "12 -0.15", "13 -0.15", "14 0.28", "15 -0.15", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.43", "20 -0.29", "21 -0.29", "22 0.14", "23 -0.29", "25 0.1", "26 0.1", "3 -0.57", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.05", "40 0.15", "41 0.15", "44 0.15", "47 0.15", "48 0.15", "5 0.09", "51 0.15", "6 0.09", "8 -0.19", "9 0.06" } }, { 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 { 136, 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 { "3", "1 1 acceptor", "1 24 hydrophobe", "1 3 acceptor" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }