PC-Compounds ::= { { id { id cid 7458 }, 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 }, element { i, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 21, 21, 21, 22, 22, 22 }, aid2 { 20, 19, 21, 19, 5, 6, 23, 24, 7, 25, 26, 8, 27, 28, 11, 13, 29, 9, 30, 31, 10, 32, 33, 12, 34, 35, 15, 16, 14, 36, 37, 38, 39, 40, 19, 41, 42, 17, 43, 18, 44, 20, 45, 20, 46, 22, 47, 48, 49, 50, 51 }, order { single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 11, bottom 13, below 29, 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, 49, 50, 51 }, conformers { { x { { -65006, 10, -4 }, { 76536, 10, -4 }, { 69517, 10, -4 }, { -21118, 10, -4 }, { -31964, 10, -4 }, { -7513, 10, -4 }, { -46257, 10, -4 }, { 3765, 10, -4 }, { 17683, 10, -4 }, { 28628, 10, -4 }, { -50718, 10, -4 }, { 424, 10, -2 }, { -47763, 10, -4 }, { 53474, 10, -4 }, { -55762, 10, -4 }, { -49768, 10, -4 }, { -59854, 10, -4 }, { -53859, 10, -4 }, { 67208, 10, -4 }, { -58901, 10, -4 }, { 90107, 10, -4 }, { 99164, 10, -4 }, { -20393, 10, -4 }, { -23575, 10, -4 }, { -29258, 10, -4 }, { -3203, 10, -3 }, { -8277, 10, -4 }, { -4812, 10, -4 }, { -53004, 10, -4 }, { 109, 10, -3 }, { 4307, 10, -4 }, { 17324, 10, -4 }, { 20262, 10, -4 }, { 2875, 10, -3 }, { 26386, 10, -4 }, { 44648, 10, -4 }, { 42224, 10, -4 }, { -57953, 10, -4 }, { -45784, 10, -4 }, { -40848, 10, -4 }, { 51604, 10, -4 }, { 53561, 10, -4 }, { -56538, 10, -4 }, { -45775, 10, -4 }, { -63751, 10, -4 }, { -53006, 10, -4 }, { 91222, 10, -4 }, { 92754, 10, -4 }, { 96524, 10, -4 }, { 98031, 10, -4 }, { 109641, 10, -4 } }, y { { 41202, 10, -4 }, { 864, 10, -3 }, { -7271, 10, -4 }, { -1337, 10, -3 }, { -21735, 10, -4 }, { -15428, 10, -4 }, { -19832, 10, -4 }, { -7147, 10, -4 }, { -9053, 10, -4 }, { -956, 10, -4 }, { -529, 10, -3 }, { -3881, 10, -4 }, { -26601, 10, -4 }, { 435, 10, -3 }, { -1, 10, -3 }, { 2755, 10, -4 }, { 13313, 10, -4 }, { 16078, 10, -4 }, { 106, 10, -3 }, { 21359, 10, -4 }, { 6365, 10, -4 }, { 15453, 10, -4 }, { -16108, 10, -4 }, { -2711, 10, -4 }, { -32359, 10, -4 }, { -19143, 10, -4 }, { -12865, 10, -4 }, { -26049, 10, -4 }, { -25406, 10, -4 }, { 3478, 10, -4 }, { -955, 10, -3 }, { -6306, 10, -4 }, { -19709, 10, -4 }, { -3382, 10, -4 }, { 9741, 10, -4 }, { -14569, 10, -4 }, { -1778, 10, -4 }, { -25416, 10, -4 }, { -37347, 10, -4 }, { -22617, 10, -4 }, { 15017, 10, -4 }, { 2395, 10, -4 }, { -6171, 10, -4 }, { -98, 10, -3 }, { 17227, 10, -4 }, { 22183, 10, -4 }, { 8535, 10, -4 }, { -41, 10, -2 }, { 25953, 10, -4 }, { 13528, 10, -4 }, { 13972, 10, -4 } }, z { { -1759, 10, -4 }, { 3979, 10, -4 }, { -11162, 10, -4 }, { 201, 10, -3 }, { -4901, 10, -4 }, { -4714, 10, -4 }, { 66, 10, -3 }, { 1533, 10, -4 }, { -4585, 10, -4 }, { 2398, 10, -4 }, { 84, 10, -4 }, { -3656, 10, -4 }, { 14338, 10, -4 }, { 293, 10, -3 }, { -11801, 10, -4 }, { 1144, 10, -3 }, { -12331, 10, -4 }, { 1091, 10, -3 }, { -2504, 10, -4 }, { -975, 10, -4 }, { 37, 10, -4 }, { 807, 10, -3 }, { 12591, 10, -4 }, { 1528, 10, -4 }, { -4371, 10, -4 }, { -15576, 10, -4 }, { -15354, 10, -4 }, { -421, 10, -3 }, { -6005, 10, -4 }, { 9, 10, -2 }, { 12229, 10, -4 }, { -15198, 10, -4 }, { -4171, 10, -4 }, { 13091, 10, -4 }, { 1521, 10, -4 }, { -2597, 10, -4 }, { -14424, 10, -4 }, { 18189, 10, -4 }, { 13501, 10, -4 }, { 21823, 10, -4 }, { 1267, 10, -4 }, { 13714, 10, -4 }, { -20719, 10, -4 }, { 20813, 10, -4 }, { -21694, 10, -4 }, { 19865, 10, -4 }, { -10645, 10, -4 }, { 1922, 10, -4 }, { 6431, 10, -4 }, { 1879, 10, -3 }, { 5304, 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 "00001D2200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 290123, 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 { 20297, 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 18411982472658562897", "10666366 153 18060430093436670686", "11315181 36 17846780707087088593", "11607047 191 12325062918312860607", "12091667 2 18341895237759812855", "12664476 115 18272370906112007011", "13885169 127 18410293631736581458", "14598715 104 18201427095709693008", "14671636 106 9294994779056524748", "14729087 3 18413669119538071078", "14919807 6 18269006289041185406", "15152005 1 9005611011019148689", "15183329 4 18130786737489071058", "15461852 350 17561077046788615815", "155225 5 18196655094992140697", "15716309 27 11025517220238688191", "17093844 174 18335139816970254907", "1754908 1 12685088220770872804", "17780758 139 12757150161231067799", "1818759 1 13406786706940380328", "195137 175 18335424595356922060", "20982279 24 13768757969218733688", "21054139 6 11743836954157124973", "22288116 15 13398629467557270373", "23522609 53 17241631518576433838", "23523788 1 12469216584563202729", "270888 7 18193275184064445101", "4169191 19 17418102026822933546", "437795 83 17275390880256228456", "444735 82 18266740372045465864", "44555599 121 18113624529780447876", "44802255 64 17632292380871419191", "54039377 194 11815605420536219117", "59567204 34 18413670197285361817", "6327066 14 18265893563334086261", "636775 72 18411698772947464717", "9980921 7 18113893816215239093" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45295, 10, -2 }, { 3079, 10, -2 }, { 339, 10, -2 }, { 109, 10, -2 }, { 8249, 10, -2 }, { 244, 10, -2 }, { 7, 10, -2 }, { 2283, 10, -2 }, { 182, 10, -2 }, { -999, 10, -2 }, { 36, 10, -2 }, { -111, 10, -2 }, { -9, 10, -2 }, { 178, 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 { 865654, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2809, 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, 76, 15, 58, 77, 57, 43, 20, 88, 56, 117, 79, 33, 45, 3, 42, 73, 51, 86, 11, 16, 36, 118, 68, 30, 37, 81, 8, 13, 99, 109, 25, 62, 4, 61, 96, 21, 9, 114, 50, 100, 52, 119, 64, 26, 2, 74, 102, 27, 67, 80, 113, 122, 53, 7, 23, 107, 103, 121, 39, 108, 66, 69, 93, 97, 6, 83, 85, 82, 75, 112, 89, 87, 24, 38, 116, 120, 115, 63, 91, 54, 104, 29, 41, 92, 18, 72, 124, 70, 17, 48, 78, 65, 105, 60, 14, 5, 40, 101, 31, 12, 71, 98, 49, 35, 47, 84, 127, 44, 123, 106, 90, 28, 10, 59, 94, 110, 34, 46, 111, 55, 22, 125, 128, 126, 32, 95, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.08", "11 -0.14", "14 0.06", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.66", "2 -0.43", "20 0.08", "21 0.28", "3 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "7 0.14" } }, { 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 { 12, 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 { "4", "1 1 hydrophobe", "1 13 hydrophobe", "1 3 acceptor", "6 11 15 16 17 18 20 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }