PC-Compounds ::= { { id { id cid 70637214 }, 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 }, element { s, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 17, 16, 18, 39, 18, 19, 20, 24, 47, 24, 12, 15, 16, 13, 19, 36, 14, 20, 37, 13, 30, 16, 31, 15, 17, 18, 32, 33, 34, 35, 21, 22, 23, 24, 38, 40, 41, 42, 25, 26, 27, 43, 28, 44, 29, 45, 29, 46, 48 }, order { single, single, double, single, single, double, double, double, single, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 9, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 12, bottom 16, below 31, parity any, type tetrahedral }, tetrahedral { center 14, above 11, top 15, bottom 17, below 18, parity any, type tetrahedral }, tetrahedral { center 21, above 19, top 23, bottom 24, below 38, 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 }, conformers { { x { { 1907, 10, -3 }, { 11182, 10, -4 }, { 55979, 10, -4 }, { 36367, 10, -4 }, { -21311, 10, -4 }, { 49618, 10, -4 }, { -47187, 10, -4 }, { -29934, 10, -4 }, { 19137, 10, -4 }, { -1236, 10, -3 }, { 55025, 10, -4 }, { 11093, 10, -4 }, { 331, 10, -4 }, { 41618, 10, -4 }, { 32994, 10, -4 }, { 10541, 10, -4 }, { 35785, 10, -4 }, { 44048, 10, -4 }, { -22262, 10, -4 }, { 57822, 10, -4 }, { -34593, 10, -4 }, { 72557, 10, -4 }, { -46867, 10, -4 }, { -36774, 10, -4 }, { -50292, 10, -4 }, { -547, 10, -2 }, { -6155, 10, -3 }, { -65957, 10, -4 }, { -69382, 10, -4 }, { 844, 10, -3 }, { -1546, 10, -4 }, { 33367, 10, -4 }, { 36213, 10, -4 }, { 42251, 10, -4 }, { 35058, 10, -4 }, { -14156, 10, -4 }, { 62825, 10, -4 }, { -32963, 10, -4 }, { 57745, 10, -4 }, { 77788, 10, -4 }, { 74211, 10, -4 }, { 7654, 10, -3 }, { -44258, 10, -4 }, { -5217, 10, -3 }, { -64214, 10, -4 }, { -72037, 10, -4 }, { -48461, 10, -4 }, { -78142, 10, -4 } }, y { { 3407, 10, -4 }, { 19372, 10, -4 }, { 19912, 10, -4 }, { 26089, 10, -4 }, { -314, 10, -3 }, { -2511, 10, -3 }, { -26751, 10, -4 }, { -30052, 10, -4 }, { 2199, 10, -4 }, { 2651, 10, -4 }, { -2513, 10, -4 }, { -1992, 10, -4 }, { 7884, 10, -4 }, { 2595, 10, -4 }, { -724, 10, -4 }, { 11438, 10, -4 }, { -2937, 10, -4 }, { 17425, 10, -4 }, { -25, 10, -2 }, { -1597, 10, -3 }, { -7416, 10, -4 }, { -18547, 10, -4 }, { 549, 10, -4 }, { -22431, 10, -4 }, { 12185, 10, -4 }, { -3783, 10, -4 }, { 19488, 10, -4 }, { 3518, 10, -4 }, { 15154, 10, -4 }, { -12603, 10, -4 }, { 16539, 10, -4 }, { -11318, 10, -4 }, { 4982, 10, -4 }, { -341, 10, -4 }, { -13855, 10, -4 }, { 2757, 10, -4 }, { 4003, 10, -4 }, { -5827, 10, -4 }, { 29529, 10, -4 }, { -16105, 10, -4 }, { -29091, 10, -4 }, { -12439, 10, -4 }, { 15676, 10, -4 }, { -12726, 10, -4 }, { 28552, 10, -4 }, { 166, 10, -4 }, { -3645, 10, -3 }, { 20844, 10, -4 } }, z { { -19295, 10, -4 }, { 21485, 10, -4 }, { -9203, 10, -4 }, { 638, 10, -4 }, { -14287, 10, -4 }, { 1194, 10, -4 }, { 11837, 10, -4 }, { -2474, 10, -4 }, { 7562, 10, -4 }, { 633, 10, -3 }, { -214, 10, -4 }, { -3798, 10, -4 }, { 1326, 10, -4 }, { -222, 10, -3 }, { 1003, 10, -3 }, { 12386, 10, -4 }, { -15358, 10, -4 }, { -3271, 10, -4 }, { -2044, 10, -4 }, { 1318, 10, -4 }, { 5513, 10, -4 }, { 2993, 10, -4 }, { 1362, 10, -4 }, { 4232, 10, -4 }, { 825, 10, -3 }, { -9335, 10, -4 }, { 4442, 10, -4 }, { -13145, 10, -4 }, { -6255, 10, -4 }, { -3386, 10, -4 }, { -5175, 10, -4 }, { 12716, 10, -4 }, { 18827, 10, -4 }, { -23824, 10, -4 }, { -15202, 10, -4 }, { 1634, 10, -3 }, { 186, 10, -4 }, { 16268, 10, -4 }, { -9992, 10, -4 }, { -6294, 10, -4 }, { 5372, 10, -4 }, { 11146, 10, -4 }, { 16587, 10, -4 }, { -14962, 10, -4 }, { 98, 10, -2 }, { -21496, 10, -4 }, { 11109, 10, -4 }, { -9228, 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 "0435D69E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 710209, 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 { 76777, 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 { "10369192 42 12973893593278225699", "10835480 77 18337106868957818764", "11315181 36 17561080311280115753", "11545043 162 18338519746184796691", "11719270 70 17489868202903031534", "11724838 91 9871453327693319280", "11796584 16 18409451379828072170", "12236239 1 18040156235904906253", "12516196 113 14979954761584016841", "12643181 29 18408881815419358354", "13782708 43 18130226081560103111", "14251752 14 18410291367993254985", "15142383 8 18411696557149846420", "15183329 4 18336263461860615337", "15361156 5 17749401381124678694", "17349148 13 13830139420744964013", "17844677 252 18338243781339935657", "18222031 100 16630531747604138424", "19377110 9 9007055790391521875", "19489759 90 18131912646676554825", "20567600 234 13182724962439539922", "21315764 119 18114462275445375911", "22224240 67 14979662283465706670", "23198884 109 18409165511668990717", "23559900 14 18341324604647722681", "23569943 247 17024013874930873562", "249057 3 18260268529858745102", "29717793 49 18411419488624809228", "3004659 81 18408882915436907626", "4073 2 18041284373785356498", "4098825 35 18259987072336496260", "559249 180 18408041806200747211", "59755656 215 16660642912659532154", "59755656 520 18410005525799741079", "6328613 192 18409168826877886589" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54463, 10, -2 }, { 1922, 10, -2 }, { 252, 10, -2 }, { 139, 10, -2 }, { 37, 10, -1 }, { 97, 10, -2 }, { -16, 10, -2 }, { 103, 10, -2 }, { -201, 10, -2 }, { -24, 10, -2 }, { 56, 10, -2 }, { 5, 10, -2 }, { -32, 10, -2 }, { -8, 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 { 1147579, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3062, 10, -1 } } } } }, 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, 92, 109, 57, 10, 6, 180, 193, 27, 30, 53, 148, 220, 75, 28, 174, 231, 105, 118, 24, 191, 63, 219, 197, 195, 49, 223, 221, 103, 196, 138, 226, 89, 36, 126, 61, 158, 119, 38, 178, 155, 142, 100, 185, 113, 228, 91, 26, 209, 90, 211, 162, 22, 34, 212, 35, 71, 39, 218, 76, 199, 43, 198, 94, 68, 149, 157, 213, 214, 225, 83, 13, 3, 102, 227, 81, 66, 230, 17, 216, 137, 135, 55, 16, 73, 222, 9, 128, 134, 107, 70, 201, 169, 165, 84, 192, 48, 7, 52, 179, 160, 95, 33, 141, 50, 232, 143, 2, 130, 200, 54, 67, 25, 79, 208, 12, 129, 125, 139, 108, 47, 5, 98, 207, 115, 19, 65, 77, 59, 117, 147, 122, 29, 93, 217, 168, 111, 184, 124, 161, 78, 82, 159, 133, 132, 96, 42, 146, 85, 116, 151, 170, 58, 186, 14, 215, 210, 114, 101, 182, 153, 86, 163, 104, 224, 60, 110, 23, 205, 18, 145, 152, 99, 21, 140, 131, 32, 167, 51, 154, 177, 69, 62, 150, 171, 31, 11, 37, 64, 156, 80, 188, 123, 87, 194, 189, 204, 166, 164, 20, 136, 172, 187, 15, 229, 97, 46, 121, 74, 190, 8, 40, 106, 202, 176, 44, 183, 72, 45, 144, 181, 88, 175, 4, 127, 206, 56, 41, 173, 120, 112, 203 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.45", "10 -0.65", "11 -0.73", "12 0.44", "13 0.28", "14 0.36", "15 0.3", "16 0.58", "17 0.23", "18 0.66", "19 0.57", "2 -0.57", "20 0.57", "21 0.27", "22 0.06", "23 -0.14", "24 0.66", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "36 0.37", "37 0.37", "39 0.5", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "48 0.15", "5 -0.57", "6 -0.57", "7 -0.65", "8 -0.57", "9 -0.59" } }, { 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 { 9, 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 { "15", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 21 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 3 4 18 anion", "3 7 8 24 anion", "4 9 12 13 16 rings", "6 1 9 12 14 15 17 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }