PC-Compounds ::= { { id { id cid 46948282 }, 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 }, element { cl, cl, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29 }, aid2 { 27, 28, 15, 17, 11, 13, 10, 37, 14, 38, 22, 15, 16, 22, 23, 44, 11, 12, 30, 14, 31, 13, 32, 33, 15, 34, 35, 36, 17, 18, 19, 20, 39, 21, 40, 21, 22, 41, 24, 42, 43, 25, 26, 28, 45, 27, 46, 29, 29, 47 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 11, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 12, below 34, parity counterclockwise, 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 }, conformers { { x { { 72373, 10, -4 }, { 43625, 10, -4 }, { -35412, 10, -4 }, { -48903, 10, -4 }, { -74091, 10, -4 }, { -39622, 10, -4 }, { 31406, 10, -4 }, { -23915, 10, -4 }, { 26363, 10, -4 }, { -60652, 10, -4 }, { -55018, 10, -4 }, { -51787, 10, -4 }, { -48632, 10, -4 }, { -44315, 10, -4 }, { -3552, 10, -3 }, { -13951, 10, -4 }, { -18324, 10, -4 }, { -182, 10, -4 }, { -9429, 10, -4 }, { 8729, 10, -4 }, { 4144, 10, -4 }, { 22911, 10, -4 }, { 39988, 10, -4 }, { 46058, 10, -4 }, { 42445, 10, -4 }, { 55316, 10, -4 }, { 60958, 10, -4 }, { 48088, 10, -4 }, { 57346, 10, -4 }, { -60708, 10, -4 }, { -62832, 10, -4 }, { -42638, 10, -4 }, { -56549, 10, -4 }, { -56779, 10, -4 }, { -48376, 10, -4 }, { -35753, 10, -4 }, { -79383, 10, -4 }, { -32838, 10, -4 }, { 3084, 10, -4 }, { -12941, 10, -4 }, { 11023, 10, -4 }, { 39883, 10, -4 }, { 45911, 10, -4 }, { 1913, 10, -3 }, { 35224, 10, -4 }, { 5812, 10, -3 }, { 61747, 10, -4 } }, y { { -3411, 10, -4 }, { -42913, 10, -4 }, { 26092, 10, -4 }, { -8804, 10, -4 }, { -11469, 10, -4 }, { -34571, 10, -4 }, { 2741, 10, -3 }, { 3916, 10, -4 }, { 9544, 10, -4 }, { -15963, 10, -4 }, { -20418, 10, -4 }, { -431, 10, -3 }, { 1921, 10, -4 }, { -31164, 10, -4 }, { 938, 10, -3 }, { 1354, 10, -3 }, { 26377, 10, -4 }, { 11472, 10, -4 }, { 37182, 10, -4 }, { 22185, 10, -4 }, { 34864, 10, -4 }, { 20025, 10, -4 }, { 6294, 10, -4 }, { -364, 10, -3 }, { -17092, 10, -4 }, { 589, 10, -4 }, { -8634, 10, -4 }, { -26316, 10, -4 }, { -22087, 10, -4 }, { -23845, 10, -4 }, { -23788, 10, -4 }, { -8012, 10, -4 }, { 2869, 10, -4 }, { 8682, 10, -4 }, { -40149, 10, -4 }, { -27556, 10, -4 }, { -19107, 10, -4 }, { -41445, 10, -4 }, { 1385, 10, -4 }, { 4711, 10, -3 }, { 43248, 10, -4 }, { 2185, 10, -4 }, { 15511, 10, -4 }, { 4082, 10, -4 }, { -20362, 10, -4 }, { 11082, 10, -4 }, { -29281, 10, -4 } }, z { { -22367, 10, -4 }, { 58, 10, -3 }, { -4252, 10, -4 }, { 8834, 10, -4 }, { -8971, 10, -4 }, { 14417, 10, -4 }, { -219, 10, -4 }, { 2175, 10, -4 }, { 13677, 10, -4 }, { -10562, 10, -4 }, { 2869, 10, -4 }, { -14325, 10, -4 }, { -769, 10, -4 }, { 1491, 10, -4 }, { -608, 10, -4 }, { 1436, 10, -4 }, { -197, 10, -3 }, { 3777, 10, -4 }, { -3113, 10, -4 }, { 2657, 10, -4 }, { -745, 10, -4 }, { 5068, 10, -4 }, { 17241, 10, -4 }, { 7759, 10, -4 }, { 8486, 10, -4 }, { -1781, 10, -4 }, { -10593, 10, -4 }, { -327, 10, -4 }, { -9865, 10, -4 }, { -18152, 10, -4 }, { 9771, 10, -4 }, { -19114, 10, -4 }, { -21077, 10, -4 }, { 2137, 10, -4 }, { -3256, 10, -4 }, { -4301, 10, -4 }, { -6102, 10, -4 }, { 13286, 10, -4 }, { 6091, 10, -4 }, { -5755, 10, -4 }, { -1586, 10, -4 }, { 27402, 10, -4 }, { 17589, 10, -4 }, { 18228, 10, -4 }, { 15934, 10, -4 }, { -2357, 10, -4 }, { -16738, 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 "02CC5FBA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 644971, 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 { 60977, 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 { "10677351 27 18189066437587637355", "10692045 39 11743849036607504316", "10883706 89 13613424493093191732", "10928967 22 17917133997914692238", "10981352 41 17846490465512532087", "11197282 1 18410853265542798699", "11455722 242 18335700521626497074", "117089 54 18412271639721747351", "11991303 11 17755858624147907077", "12422481 6 17275101730140778669", "13533116 47 18130782420904618097", "1361 87 17896044398452551435", "13690498 29 18114466669260619757", "13782708 43 17774995782657287796", "13911852 28 18413101754073614777", "14117953 113 18341322358754042167", "14251740 57 18342733048672209864", "14347332 77 18410289168806891452", "15361156 5 18189066325586756249", "15419008 145 10879718629054413918", "15799311 1 18338536178107042353", "15927050 60 17978217272249644917", "16989378 47 18334863848194216540", "17909252 39 18411982473011932888", "19246450 95 11238611250289716630", "21196832 93 18409456903572389078", "21307412 95 18051687754880447701", "21599406 157 17749104452887441902", "21682296 61 18273215305135243239", "23379529 103 18336545031653732193", "23559900 14 18118672456562469833", "25122255 55 18411979187193113259", "25222932 49 18342455916387282374", "2748736 6 8502367815343181454", "2838139 119 8790890665782856328", "3089732 80 18412263938897905754", "312425 54 17988642969561757593", "437795 70 18408326600664990698", "4435113 14 18058743381420899102", "444735 86 18261948549298443146", "50009960 94 18046317796632047802", "5372103 7 16009609009164719884", "57816373 69 17632573894122799349", "7918774 8 18411419522483433017", "7970288 3 18411696612504249903", "8863177 126 18272084977096058448" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57096, 10, -2 }, { 1928, 10, -2 }, { 502, 10, -2 }, { 133, 10, -2 }, { 176, 10, -2 }, { 108, 10, -2 }, { 24, 10, -2 }, { 1764, 10, -2 }, { 692, 10, -2 }, { -108, 10, -2 }, { -41, 10, -2 }, { 144, 10, -2 }, { 34, 10, -2 }, { 97, 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 { 1208451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3231, 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, 172, 196, 153, 80, 43, 88, 98, 55, 107, 128, 63, 142, 117, 170, 166, 112, 222, 247, 22, 66, 94, 238, 48, 175, 36, 56, 75, 246, 8, 132, 197, 154, 139, 135, 194, 254, 116, 4, 219, 54, 217, 113, 160, 193, 201, 248, 118, 251, 176, 11, 235, 81, 39, 61, 26, 263, 93, 86, 29, 137, 53, 169, 230, 182, 186, 224, 126, 129, 253, 111, 77, 187, 96, 164, 3, 211, 28, 185, 101, 173, 215, 239, 157, 210, 51, 45, 250, 265, 232, 71, 204, 179, 183, 67, 120, 231, 209, 184, 177, 257, 91, 19, 144, 138, 38, 161, 65, 14, 178, 95, 149, 110, 47, 207, 143, 213, 268, 97, 68, 202, 140, 124, 199, 171, 21, 35, 244, 108, 220, 212, 245, 15, 266, 109, 90, 227, 152, 114, 146, 191, 84, 195, 181, 18, 57, 243, 218, 100, 32, 119, 33, 89, 168, 115, 42, 85, 225, 58, 237, 9, 105, 145, 141, 99, 241, 188, 150, 103, 234, 167, 260, 121, 25, 102, 64, 229, 122, 259, 127, 200, 123, 203, 41, 242, 46, 262, 30, 155, 264, 69, 134, 190, 52, 73, 72, 249, 216, 82, 159, 70, 223, 125, 233, 162, 34, 78, 267, 130, 12, 7, 133, 261, 165, 206, 87, 31, 49, 148, 192, 104, 252, 20, 228, 83, 44, 258, 189, 37, 92, 151, 147, 163, 6, 136, 23, 27, 5, 76, 256, 13, 50, 59, 214, 221, 16, 198, 60, 40, 24, 208, 62, 226, 17, 174, 158, 106, 236, 131, 240, 156, 10, 2, 205, 180, 79, 255, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 0.28", "11 0.28", "13 0.46", "14 0.28", "15 0.2", "16 0.23", "17 0.04", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.09", "21 -0.15", "22 0.54", "23 0.44", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.18", "28 0.18", "29 -0.15", "3 -0.08", "37 0.4", "38 0.4", "39 0.15", "4 -0.56", "40 0.15", "41 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.68", "6 -0.68", "7 -0.57", "8 -0.57", "9 -0.73" } }, { 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 { 7, 10, 0 } }, { 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 { "12", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 3 8 15 16 17 rings", "5 4 10 11 12 13 rings", "6 16 17 18 19 20 21 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }