PC-Compound ::= { id { id cid 67927885 }, 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, 59, 60, 61, 62, 63 }, element { s, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 22, 23, 24, 24, 25, 25, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 16, 26, 6, 7, 8, 11, 13, 14, 24, 26, 57, 11, 31, 32, 9, 33, 34, 10, 35, 36, 10, 37, 38, 39, 40, 12, 41, 42, 43, 44, 15, 17, 16, 18, 20, 21, 19, 45, 25, 46, 23, 26, 23, 47, 27, 49, 24, 28, 29, 48, 50, 51, 52, 27, 53, 56, 30, 54, 55, 58, 59, 60, 61, 62, 63 }, order { 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, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 6, bottom 12, below 41, parity any, type tetrahedral }, tetrahedral { center 22, above 24, top 28, bottom 29, below 48, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -35355, 10, -4 }, { 31273, 10, -4 }, { 4063, 10, -4 }, { -17586, 10, -4 }, { 30972, 10, -4 }, { -364, 10, -3 }, { -4215, 10, -4 }, { 1032, 10, -3 }, { 4745, 10, -4 }, { 14274, 10, -4 }, { -9966, 10, -4 }, { 293, 10, -4 }, { -10634, 10, -4 }, { -31137, 10, -4 }, { -17591, 10, -4 }, { -40126, 10, -4 }, { 3453, 10, -4 }, { -36166, 10, -4 }, { 103, 10, -2 }, { -10649, 10, -4 }, { -5354, 10, -3 }, { 51306, 10, -4 }, { 3243, 10, -4 }, { 45268, 10, -4 }, { -49495, 10, -4 }, { 24822, 10, -4 }, { -58198, 10, -4 }, { 46145, 10, -4 }, { 49032, 10, -4 }, { 48789, 10, -4 }, { -11224, 10, -4 }, { 2986, 10, -4 }, { -6928, 10, -4 }, { -13381, 10, -4 }, { 3253, 10, -4 }, { 19015, 10, -4 }, { -1077, 10, -4 }, { 10461, 10, -4 }, { 24618, 10, -4 }, { 1349, 10, -3 }, { -16713, 10, -4 }, { 10807, 10, -4 }, { 17, 10, -3 }, { -2139, 10, -4 }, { 9425, 10, -4 }, { -30075, 10, -4 }, { -16014, 10, -4 }, { 62153, 10, -4 }, { -60519, 10, -4 }, { 832, 10, -3 }, { 50176, 10, -4 }, { 47151, 10, -4 }, { -53033, 10, -4 }, { 35396, 10, -4 }, { 51062, 10, -4 }, { -68569, 10, -4 }, { 25378, 10, -4 }, { 38416, 10, -4 }, { 5276, 10, -3 }, { 54352, 10, -4 }, { 46137, 10, -4 }, { 42785, 10, -4 }, { 59358, 10, -4 } }, y { { -26913, 10, -4 }, { -36542, 10, -4 }, { 28961, 10, -4 }, { -1487, 10, -4 }, { -14724, 10, -4 }, { 17357, 10, -4 }, { 39072, 10, -4 }, { 35902, 10, -4 }, { 51369, 10, -4 }, { 49303, 10, -4 }, { 9948, 10, -4 }, { 4836, 10, -4 }, { -13727, 10, -4 }, { 752, 10, -4 }, { -2591, 10, -3 }, { -9996, 10, -4 }, { -14271, 10, -4 }, { 13703, 10, -4 }, { -26321, 10, -4 }, { -38011, 10, -4 }, { -7725, 10, -4 }, { -2006, 10, -4 }, { -38208, 10, -4 }, { -13321, 10, -4 }, { 15901, 10, -4 }, { -26391, 10, -4 }, { 5178, 10, -4 }, { 1201, 10, -3 }, { -4514, 10, -4 }, { 15775, 10, -4 }, { 20403, 10, -4 }, { 10858, 10, -4 }, { 36401, 10, -4 }, { 41177, 10, -4 }, { 37509, 10, -4 }, { 30503, 10, -4 }, { 60577, 10, -4 }, { 52076, 10, -4 }, { 49037, 10, -4 }, { 57391, 10, -4 }, { 16487, 10, -4 }, { 5398, 10, -4 }, { 12061, 10, -4 }, { -4574, 10, -4 }, { -537, 10, -3 }, { 22624, 10, -4 }, { -47436, 10, -4 }, { -2128, 10, -4 }, { -16011, 10, -4 }, { -47704, 10, -4 }, { -2277, 10, -3 }, { -11698, 10, -4 }, { 26015, 10, -4 }, { 12814, 10, -4 }, { 1944, 10, -3 }, { 6833, 10, -4 }, { -7108, 10, -4 }, { -396, 10, -3 }, { -14394, 10, -4 }, { 2941, 10, -4 }, { 26266, 10, -4 }, { 9754, 10, -4 }, { 14511, 10, -4 } }, z { { 1826, 10, -4 }, { 1887, 10, -4 }, { 1455, 10, -4 }, { 3898, 10, -4 }, { -5958, 10, -4 }, { -2765, 10, -4 }, { 8024, 10, -4 }, { -9797, 10, -4 }, { 7965, 10, -4 }, { -3769, 10, -4 }, { 9082, 10, -4 }, { 1917, 10, -3 }, { 219, 10, -3 }, { 381, 10, -4 }, { 892, 10, -4 }, { -1097, 10, -4 }, { 1352, 10, -4 }, { -2143, 10, -4 }, { -453, 10, -4 }, { -872, 10, -4 }, { -4657, 10, -4 }, { 893, 10, -4 }, { -1532, 10, -4 }, { -7564, 10, -4 }, { -5726, 10, -4 }, { -1277, 10, -4 }, { -6953, 10, -4 }, { -2893, 10, -4 }, { 15842, 10, -4 }, { -17401, 10, -4 }, { -10066, 10, -4 }, { -8547, 10, -4 }, { 18281, 10, -4 }, { 2369, 10, -4 }, { -1804, 10, -3 }, { -1367, 10, -3 }, { 6887, 10, -4 }, { 17294, 10, -4 }, { -144, 10, -4 }, { -11103, 10, -4 }, { 14741, 10, -4 }, { 16176, 10, -4 }, { 27495, 10, -4 }, { 24229, 10, -4 }, { 827, 10, -4 }, { -1234, 10, -4 }, { -1768, 10, -4 }, { -827, 10, -4 }, { -5682, 10, -4 }, { -2974, 10, -4 }, { -4972, 10, -4 }, { -18223, 10, -4 }, { -7503, 10, -4 }, { -871, 10, -4 }, { 3512, 10, -4 }, { -9703, 10, -4 }, { -9621, 10, -4 }, { 18475, 10, -4 }, { 18744, 10, -4 }, { 21851, 10, -4 }, { -19076, 10, -4 }, { -2428, 10, -3 }, { -19945, 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 "040C7F4D00000010" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1027174, 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 { 50776, 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 { "10498660 4 18411149051930645398", "10670039 82 18266193738476889822", "10675989 125 17542778717177221861", "10864689 126 18267876167451587332", "10930396 42 18124562428672208968", "1100329 8 18339363096713493877", "11049842 53 17979624959811639417", "11112241 14 16484979600757033994", "12403260 363 17904199235477507050", "12788726 201 18120091684642831850", "13140716 1 17762070126110056923", "1361 2 18410291449735024184", "13617811 41 18339068324998686977", "13642711 20 18266442235834898165", "13911987 19 18335997418796540044", "14117953 113 18410291372662522382", "14790565 3 18340211765477782185", "14849402 71 18412553090131044673", "14932702 115 18199199566824651904", "14955137 171 18265637445242579969", "15320467 1 18410575093575293228", "15439362 3 18338510971419625605", "19611394 137 18115038522644608835", "19930381 70 18337391539490106188", "20715895 44 18189610536507590399", "20764821 26 17977114453159389004", "21779490 112 16532314865604662892", "22113638 7 18339076094556952718", "22311459 1 18194400215365300027", "23558518 356 17758962515148819162", "23559900 14 18126563650639396345", "24771293 8 18201706375514932184", "24771750 20 18118692247381269661", "3178227 256 18337685178505023201", "3298306 158 18267308818490760101", "350125 39 18337960116388995779", "3680242 22 18334011653699946154", "4353968 344 18053945048938830830", "463206 1 18337396032010021652", "5265222 85 16966896818770545700", "57307002 19 18198599194974395752", "6004065 56 18340473543913516351", "6371009 1 18193272997498712994", "653340 110 18123745353893623184" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60042, 10, -2 }, { 1058, 10, -2 }, { 66, 10, -1 }, { 112, 10, -2 }, { 1, 10, -1 }, { 508, 10, -2 }, { -18, 10, -2 }, { -103, 10, -2 }, { 271, 10, -2 }, { -281, 10, -2 }, { -16, 10, -2 }, { -91, 10, -2 }, { 48, 10, -2 }, { -23, 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 { 1260163, 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 { 16, 20, 154, 56, 137, 126, 104, 145, 169, 57, 131, 73, 156, 85, 171, 174, 11, 167, 141, 101, 134, 94, 147, 92, 13, 116, 90, 161, 7, 124, 114, 33, 164, 153, 32, 129, 106, 18, 144, 151, 120, 42, 103, 72, 176, 35, 79, 138, 53, 88, 148, 150, 99, 181, 149, 165, 75, 112, 55, 9, 83, 140, 166, 74, 139, 91, 135, 127, 17, 64, 22, 162, 87, 54, 108, 27, 157, 130, 86, 37, 170, 128, 175, 93, 160, 98, 136, 117, 19, 110, 172, 163, 61, 119, 63, 80, 109, 40, 68, 66, 96, 155, 24, 89, 65, 47, 97, 82, 125, 67, 123, 6, 34, 113, 8, 71, 118, 36, 158, 179, 48, 41, 142, 30, 38, 184, 95, 3, 133, 52, 49, 177, 185, 102, 76, 45, 115, 143, 58, 15, 39, 78, 182, 25, 1, 28, 62, 43, 60, 180, 159, 69, 31, 44, 111, 105, 132, 183, 84, 26, 14, 146, 29, 2, 10, 121, 51, 12, 21, 100, 4, 173, 122, 178, 77, 70, 168, 107, 59, 23, 50, 5, 81, 46, 152 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "23 -0.15", "24 0.3", "25 -0.15", "26 0.54", "27 -0.15", "3 -0.81", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "49 0.15", "5 -0.73", "50 0.15", "53 0.15", "56 0.15", "57 0.37", "6 0.27", "7 0.27", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 94, 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 { "10", "1 2 acceptor", "1 29 hydrophobe", "1 3 cation", "1 30 hydrophobe", "1 4 cation", "1 5 donor", "5 3 7 8 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 19 20 23 rings", "6 14 16 18 21 25 27 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }