PC-Compounds ::= { { id { id cid 22511579 }, 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 }, element { s, o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 11, 17, 16, 21, 8, 16, 20, 10, 21, 40, 13, 21, 44, 9, 10, 31, 32, 11, 12, 15, 33, 34, 35, 36, 18, 13, 37, 19, 16, 17, 22, 24, 25, 23, 19, 38, 39, 41, 42, 43, 26, 45, 27, 46, 28, 47, 29, 48, 27, 49, 50, 30, 51, 30, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { -42951, 10, -4 }, { -55445, 10, -4 }, { 18299, 10, -4 }, { -34323, 10, -4 }, { 28559, 10, -4 }, { 7811, 10, -4 }, { 51572, 10, -4 }, { -25578, 10, -4 }, { 56465, 10, -4 }, { 4049, 10, -3 }, { -28337, 10, -4 }, { -13267, 10, -4 }, { -4202, 10, -4 }, { -5577, 10, -3 }, { 67653, 10, -4 }, { -48407, 10, -4 }, { -5467, 10, -3 }, { -19111, 10, -4 }, { -7138, 10, -4 }, { -27893, 10, -4 }, { 18146, 10, -4 }, { -64948, 10, -4 }, { -62704, 10, -4 }, { 64732, 10, -4 }, { 80924, 10, -4 }, { -72858, 10, -4 }, { -7175, 10, -3 }, { 7508, 10, -3 }, { 91272, 10, -4 }, { 88349, 10, -4 }, { 60039, 10, -4 }, { 48064, 10, -4 }, { 59774, 10, -4 }, { 48124, 10, -4 }, { 37938, 10, -4 }, { 43881, 10, -4 }, { -10704, 10, -4 }, { -21143, 10, -4 }, { -667, 10, -4 }, { 27768, 10, -4 }, { -25501, 10, -4 }, { -18857, 10, -4 }, { -34597, 10, -4 }, { 9286, 10, -4 }, { -66037, 10, -4 }, { -61976, 10, -4 }, { 54432, 10, -4 }, { 83326, 10, -4 }, { -79922, 10, -4 }, { -77924, 10, -4 }, { 72806, 10, -4 }, { 101605, 10, -4 }, { 96406, 10, -4 } }, y { { -3638, 10, -4 }, { -26742, 10, -4 }, { 22982, 10, -4 }, { -17657, 10, -4 }, { 15079, 10, -4 }, { 6685, 10, -4 }, { 16283, 10, -4 }, { -7644, 10, -4 }, { 3055, 10, -4 }, { 23159, 10, -4 }, { -726, 10, -4 }, { -5059, 10, -4 }, { 4271, 10, -4 }, { -4874, 10, -4 }, { -3432, 10, -4 }, { -17313, 10, -4 }, { 1682, 10, -4 }, { 8598, 10, -4 }, { 11124, 10, -4 }, { -29135, 10, -4 }, { 15607, 10, -4 }, { -309, 10, -4 }, { 12859, 10, -4 }, { -12457, 10, -4 }, { -404, 10, -4 }, { 10866, 10, -4 }, { 17434, 10, -4 }, { -18457, 10, -4 }, { -6405, 10, -4 }, { -15431, 10, -4 }, { 23215, 10, -4 }, { 14457, 10, -4 }, { 4761, 10, -4 }, { -4039, 10, -4 }, { 32704, 10, -4 }, { 25252, 10, -4 }, { -10163, 10, -4 }, { 1396, 10, -3 }, { 18451, 10, -4 }, { 8673, 10, -4 }, { -2649, 10, -3 }, { -32065, 10, -4 }, { -3778, 10, -3 }, { 1292, 10, -4 }, { -5388, 10, -4 }, { 18176, 10, -4 }, { -14878, 10, -4 }, { 6627, 10, -4 }, { 144, 10, -2 }, { 26125, 10, -4 }, { -2548, 10, -3 }, { -4045, 10, -4 }, { -201, 10, -2 } }, z { { -21964, 10, -4 }, { 9376, 10, -4 }, { -5487, 10, -4 }, { 5388, 10, -4 }, { 13662, 10, -4 }, { 7837, 10, -4 }, { 467, 10, -3 }, { -13, 10, -3 }, { 10718, 10, -4 }, { 12622, 10, -4 }, { -12091, 10, -4 }, { 6241, 10, -4 }, { 1161, 10, -4 }, { 2509, 10, -4 }, { 2965, 10, -4 }, { 5647, 10, -4 }, { -9772, 10, -4 }, { -1717, 10, -3 }, { -10538, 10, -4 }, { 11873, 10, -4 }, { 4339, 10, -4 }, { 12079, 10, -4 }, { -12368, 10, -4 }, { -7263, 10, -4 }, { 6014, 10, -4 }, { 9445, 10, -4 }, { -2779, 10, -4 }, { -14437, 10, -4 }, { -1162, 10, -4 }, { -11387, 10, -4 }, { 3837, 10, -4 }, { -5571, 10, -4 }, { 21046, 10, -4 }, { 1147, 10, -3 }, { 7893, 10, -4 }, { 22821, 10, -4 }, { 15507, 10, -4 }, { -26421, 10, -4 }, { -15143, 10, -4 }, { 21498, 10, -4 }, { 22221, 10, -4 }, { 6432, 10, -4 }, { 12075, 10, -4 }, { 16332, 10, -4 }, { 21632, 10, -4 }, { -21829, 10, -4 }, { -9746, 10, -4 }, { 13945, 10, -4 }, { 16898, 10, -4 }, { -4856, 10, -4 }, { -22404, 10, -4 }, { 1207, 10, -4 }, { -16976, 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 "01577FDB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1039003, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40662, 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 { "10577160 183 16559027156522872637", "10669705 162 18343304747510806334", "10674148 151 18187081759117906400", "11136131 41 12103578458521199812", "11181472 205 17918002680889398320", "11273773 46 18411984620606629390", "12144603 126 17131829911478143352", "12592606 108 17704346684668595798", "12857493 111 18342741789121204368", "13383668 40 18269276755362965062", "13914758 101 17131835352294105721", "14168556 18 9295279543308258424", "14202776 33 15502924234625796647", "14347424 109 16702293577910601040", "14444916 359 18113620071092828099", "14856354 85 15502380054259785075", "15131766 46 15981976138422635248", "15183329 4 18187354429021126776", "15230672 131 18260541217280309810", "15352257 5 18333731342786037986", "15461852 350 10231756725453478936", "15510800 12 18342178835510502094", "17686467 74 9295280643510878677", "20105231 36 17603588521219958993", "21130935 74 17559945679667901878", "21150785 3 13912324581884153988", "21814621 53 18200027472862145441", "23522609 53 15719949103934196228", "23559900 14 18335131042357181568", "24771293 8 11312064257252797578", "25269216 80 16660652894147983626", "2838139 119 17275384327043482953", "4107672 100 17313376795140219405", "4144715 1 18117278275195789169", "437815 12 18412260657843539568", "439807 62 18336264545258315466", "444769 64 18060134353892472127", "445580 167 13767926823414427924", "5028188 123 17894632581934165694", "531348 171 17846210099180566167", "5381727 24 18060136553875667407", "5470011 282 18261117370959497046", "6126387 218 17346593059111977472", "6371009 1 13686301308981909131", "6394761 36 18273495663109467264", "6691757 9 14405185105324442055", "9831232 110 18410015447037168174" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59455, 10, -2 }, { 2864, 10, -2 }, { 242, 10, -2 }, { 16, 10, -1 }, { 4636, 10, -2 }, { 55, 10, -2 }, { 49, 10, -2 }, { 638, 10, -2 }, { 167, 10, -2 }, { -18, 10, -2 }, { -64, 10, -2 }, { -105, 10, -2 }, { 13, 10, -2 }, { 334, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1272671, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 328, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 162, 13, 146, 89, 172, 98, 136, 164, 127, 51, 117, 11, 63, 86, 6, 62, 166, 106, 94, 132, 154, 99, 160, 16, 163, 91, 81, 39, 57, 123, 72, 9, 114, 88, 5, 145, 60, 144, 7, 129, 157, 44, 56, 150, 111, 158, 22, 128, 141, 152, 25, 23, 115, 131, 153, 167, 20, 93, 105, 108, 73, 121, 140, 43, 139, 148, 102, 100, 71, 59, 33, 138, 90, 103, 67, 85, 79, 41, 2, 149, 156, 27, 80, 75, 48, 130, 29, 96, 110, 165, 125, 65, 18, 155, 10, 36, 21, 35, 64, 173, 31, 161, 40, 46, 151, 42, 169, 77, 32, 174, 70, 104, 142, 19, 171, 47, 95, 113, 107, 97, 101, 15, 3, 28, 76, 168, 137, 8, 118, 17, 126, 84, 78, 69, 112, 50, 61, 66, 170, 147, 54, 83, 109, 119, 133, 14, 124, 4, 53, 92, 49, 87, 55, 120, 143, 74, 52, 159, 37, 34, 82, 134, 12, 24, 26, 122, 135, 30, 116, 45, 58, 38, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "43", "1 -0.2", "10 0.3", "11 0.1", "12 -0.15", "13 0.12", "14 0.09", "15 -0.14", "16 0.54", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.3", "21 0.69", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.55", "8 0.12", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 74, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "6 14 17 22 23 26 27 rings", "6 15 24 25 28 29 30 rings", "6 8 11 12 13 18 19 rings", "7 1 4 8 11 14 16 17 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }