PC-Compounds ::= { { id { id cid 68357530 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { i, o, o, o, o, o, n, 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, 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, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 34, 34, 35, 35, 36, 36, 37, 37, 37, 38, 39 }, aid2 { 12, 11, 17, 16, 19, 61, 33, 37, 32, 13, 15, 16, 14, 21, 23, 22, 32, 60, 38, 39, 12, 14, 40, 13, 41, 42, 43, 44, 45, 19, 20, 46, 18, 18, 22, 24, 47, 48, 49, 50, 51, 25, 52, 53, 26, 54, 55, 56, 27, 57, 28, 29, 27, 58, 59, 30, 62, 31, 63, 33, 64, 33, 65, 34, 35, 36, 38, 66, 39, 67, 68, 69, 70, 71, 72 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 14, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 13, bottom 11, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 7, top 20, bottom 19, below 46, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -9964, 10, -4 }, { 8966, 10, -4 }, { 4151, 10, -4 }, { -37773, 10, -4 }, { -75702, 10, -4 }, { 57906, 10, -4 }, { -5216, 10, -4 }, { -12884, 10, -4 }, { 34621, 10, -4 }, { 43317, 10, -4 }, { 4965, 10, -4 }, { -645, 10, -3 }, { -3449, 10, -4 }, { 464, 10, -4 }, { -18727, 10, -4 }, { 5181, 10, -4 }, { 19951, 10, -4 }, { 18438, 10, -4 }, { -23554, 10, -4 }, { -19114, 10, -4 }, { -19314, 10, -4 }, { 32655, 10, -4 }, { -12434, 10, -4 }, { 29633, 10, -4 }, { -34324, 10, -4 }, { 43809, 10, -4 }, { 423, 10, -2 }, { -41142, 10, -4 }, { -41413, 10, -4 }, { -55047, 10, -4 }, { -55317, 10, -4 }, { 46703, 10, -4 }, { -62134, 10, -4 }, { 45518, 10, -4 }, { 55095, 10, -4 }, { 34843, 10, -4 }, { -82313, 10, -4 }, { 53552, 10, -4 }, { 34205, 10, -4 }, { 134, 10, -2 }, { -15941, 10, -4 }, { -10008, 10, -4 }, { 6725, 10, -4 }, { 7494, 10, -4 }, { 547, 10, -4 }, { -25472, 10, -4 }, { -19676, 10, -4 }, { -20622, 10, -4 }, { -29502, 10, -4 }, { -14586, 10, -4 }, { -1404, 10, -3 }, { -16978, 10, -4 }, { -15543, 10, -4 }, { -8941, 10, -4 }, { -22446, 10, -4 }, { -6103, 10, -4 }, { 2863, 10, -3 }, { 53994, 10, -4 }, { 5102, 10, -3 }, { 26093, 10, -4 }, { -4048, 10, -3 }, { -35746, 10, -4 }, { -36218, 10, -4 }, { -60303, 10, -4 }, { -60192, 10, -4 }, { 63552, 10, -4 }, { 27303, 10, -4 }, { -93045, 10, -4 }, { -79415, 10, -4 }, { -80841, 10, -4 }, { 60741, 10, -4 }, { 2614, 10, -3 } }, y { { -229, 10, -3 }, { -8879, 10, -4 }, { -44824, 10, -4 }, { -33159, 10, -4 }, { 20412, 10, -4 }, { 4873, 10, -4 }, { -33166, 10, -4 }, { 11244, 10, -4 }, { 2646, 10, -4 }, { 52306, 10, -4 }, { -238, 10, -3 }, { -10411, 10, -4 }, { -25454, 10, -4 }, { 11638, 10, -4 }, { -37883, 10, -4 }, { -36884, 10, -4 }, { -1684, 10, -3 }, { -30728, 10, -4 }, { -32733, 10, -4 }, { -53102, 10, -4 }, { 24388, 10, -4 }, { -11182, 10, -4 }, { 6776, 10, -4 }, { -39018, 10, -4 }, { 23332, 10, -4 }, { -19464, 10, -4 }, { -33344, 10, -4 }, { 26616, 10, -4 }, { 19067, 10, -4 }, { 25639, 10, -4 }, { 18089, 10, -4 }, { 9656, 10, -4 }, { 21376, 10, -4 }, { 24462, 10, -4 }, { 32473, 10, -4 }, { 30357, 10, -4 }, { 15977, 10, -4 }, { 46216, 10, -4 }, { 44197, 10, -4 }, { -1339, 10, -4 }, { -9631, 10, -4 }, { -30025, 10, -4 }, { -26887, 10, -4 }, { 16343, 10, -4 }, { 17854, 10, -4 }, { -34087, 10, -4 }, { -38594, 10, -4 }, { -2231, 10, -3 }, { -56593, 10, -4 }, { -56811, 10, -4 }, { -57955, 10, -4 }, { 29267, 10, -4 }, { 31275, 10, -4 }, { -3494, 10, -4 }, { 6665, 10, -4 }, { 13216, 10, -4 }, { -49835, 10, -4 }, { -16038, 10, -4 }, { -39762, 10, -4 }, { 7998, 10, -4 }, { -29674, 10, -4 }, { 29956, 10, -4 }, { 16505, 10, -4 }, { 28209, 10, -4 }, { 14714, 10, -4 }, { 28289, 10, -4 }, { 24741, 10, -4 }, { 15799, 10, -4 }, { 5748, 10, -4 }, { 22979, 10, -4 }, { 52906, 10, -4 }, { 49288, 10, -4 } }, z { { -3538, 10, -3 }, { 3984, 10, -4 }, { 13729, 10, -4 }, { 12523, 10, -4 }, { 2802, 10, -4 }, { -927, 10, -4 }, { -4222, 10, -4 }, { 1709, 10, -4 }, { 1423, 10, -4 }, { 2187, 10, -4 }, { -8226, 10, -4 }, { -14945, 10, -4 }, { -16645, 10, -4 }, { -4016, 10, -4 }, { -1436, 10, -4 }, { 4385, 10, -4 }, { 216, 10, -3 }, { 2382, 10, -4 }, { 12107, 10, -4 }, { -1976, 10, -4 }, { 837, 10, -4 }, { 937, 10, -4 }, { 15662, 10, -4 }, { 1315, 10, -4 }, { 1355, 10, -4 }, { -309, 10, -4 }, { -128, 10, -4 }, { 13072, 10, -4 }, { -9876, 10, -4 }, { 13558, 10, -4 }, { -9391, 10, -4 }, { 497, 10, -4 }, { 2326, 10, -4 }, { 1069, 10, -4 }, { -5053, 10, -4 }, { 775, 10, -3 }, { -9041, 10, -4 }, { -4213, 10, -4 }, { 8016, 10, -4 }, { -1519, 10, -3 }, { -955, 10, -3 }, { -24161, 10, -4 }, { -20465, 10, -4 }, { 2926, 10, -4 }, { -13054, 10, -4 }, { -9217, 10, -4 }, { 20495, 10, -4 }, { 13554, 10, -4 }, { -1777, 10, -4 }, { -1124, 10, -3 }, { 6402, 10, -4 }, { -8732, 10, -4 }, { 8523, 10, -4 }, { 16706, 10, -4 }, { 20099, 10, -4 }, { 21881, 10, -4 }, { 1553, 10, -4 }, { -1357, 10, -4 }, { -1026, 10, -4 }, { 2368, 10, -4 }, { 21188, 10, -4 }, { 21894, 10, -4 }, { -19067, 10, -4 }, { 22714, 10, -4 }, { -18474, 10, -4 }, { -10403, 10, -4 }, { 13128, 10, -4 }, { -6876, 10, -4 }, { -11677, 10, -4 }, { -17333, 10, -4 }, { -8829, 10, -4 }, { 13191, 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 "04130D9A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1514194, 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 { 65974, 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 { "10581848 127 17897721204786862541", "10816530 23 18408887355916062545", "1100329 8 18339640028221843666", "11445158 3 18126552436474473556", "12788726 201 17834944644575957200", "12925494 130 18340201998711874512", "1361 2 18338797797450210129", "13636023 51 17096387059281757992", "14190465 44 18199172061870653584", "14790565 3 18411135822903580317", "15276724 80 18053672648509909050", "15927050 60 18341329015193636885", "15968369 153 17484784254156268373", "16112460 7 18341895130564504529", "16114785 44 17981598587319786337", "18681886 176 18051686647195811522", "19319366 153 18271232820734118069", "21716022 299 14259682166318801460", "21772528 278 18340493364803440181", "23522609 53 17774455893217690641", "23845131 108 18335702788509081272", "3178227 256 18193561069170410466", "437795 163 18341606075772298575", "50150288 127 17631464516886760665", "5309563 4 17834395618748377144", "53794403 172 18410577249706488740", "57527585 21 17839728606941894812", "6036956 94 17758119580509522452", "653340 110 18050568744554665704" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76527, 10, -2 }, { 1469, 10, -2 }, { 821, 10, -2 }, { 169, 10, -2 }, { 1737, 10, -2 }, { 261, 10, -2 }, { -161, 10, -2 }, { -1943, 10, -2 }, { 79, 10, -2 }, { -634, 10, -2 }, { 205, 10, -2 }, { 156, 10, -2 }, { 31, 10, -2 }, { -28, 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 { 1611237, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4357, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 18, 21, 2, 16, 11, 24, 15, 14, 12, 28, 20, 3, 6, 29, 8, 13, 9, 25, 4, 30, 19, 22, 27, 23, 26, 17, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.19", "10 -0.62", "11 0.28", "12 0.19", "13 0.3", "14 0.27", "15 0.3", "16 0.54", "17 0.08", "18 0.09", "19 0.28", "2 -0.36", "21 0.41", "22 0.12", "23 0.27", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.54", "33 0.08", "34 0.09", "35 -0.15", "36 -0.15", "37 0.28", "38 0.16", "39 0.16", "4 -0.68", "5 -0.36", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.37", "61 0.4", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.66", "71 0.15", "72 0.15", "8 -0.81", "9 -0.55" } }, { 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 { 11, 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 { "13", "1 1 hydrophobe", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 9 donor", "6 10 34 35 36 38 39 rings", "6 17 18 22 24 26 27 rings", "6 25 28 29 30 31 33 rings" } } }, count { heavy-atom 39, 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 } } }