PC-Compounds ::= { { id { id cid 56492091 }, 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 }, element { s, s, 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, 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, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 12, 13, 22, 24, 16, 26, 31, 10, 11, 14, 16, 22, 43, 22, 23, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 15, 16, 40, 17, 18, 19, 41, 20, 42, 21, 44, 21, 45, 46, 24, 25, 47, 26, 27, 28, 29, 48, 30, 49, 30, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, double, 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, double, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 7, top 15, bottom 16, below 40, 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, 52, 53, 54 }, conformers { { x { { -44457, 10, -4 }, { 20251, 10, -4 }, { -46629, 10, -4 }, { -4912, 10, -3 }, { -3892, 10, -4 }, { 38981, 10, -4 }, { -29181, 10, -4 }, { -247, 10, -4 }, { 2253, 10, -3 }, { -43503, 10, -4 }, { -22217, 10, -4 }, { -51001, 10, -4 }, { -2709, 10, -3 }, { -2287, 10, -3 }, { -29049, 10, -4 }, { -7955, 10, -4 }, { -29327, 10, -4 }, { -3446, 10, -3 }, { -35018, 10, -4 }, { -4015, 10, -3 }, { -4043, 10, -3 }, { 13837, 10, -4 }, { 35241, 10, -4 }, { 36016, 10, -4 }, { 46848, 10, -4 }, { 48405, 10, -4 }, { 56653, 10, -4 }, { 59766, 10, -4 }, { 68016, 10, -4 }, { 69573, 10, -4 }, { 40474, 10, -4 }, { -4473, 10, -3 }, { -48756, 10, -4 }, { -11487, 10, -4 }, { -23333, 10, -4 }, { -61577, 10, -4 }, { -50313, 10, -4 }, { -25463, 10, -4 }, { -21856, 10, -4 }, { -24258, 10, -4 }, { -25124, 10, -4 }, { -34177, 10, -4 }, { -489, 10, -3 }, { -35227, 10, -4 }, { -44309, 10, -4 }, { -44847, 10, -4 }, { 44731, 10, -4 }, { 55625, 10, -4 }, { 61048, 10, -4 }, { 75646, 10, -4 }, { 78418, 10, -4 }, { 32, 10, -1 }, { 40496, 10, -4 }, { 49706, 10, -4 } }, y { { 32803, 10, -4 }, { -1304, 10, -4 }, { 3542, 10, -3 }, { 42064, 10, -4 }, { -6568, 10, -4 }, { 17408, 10, -4 }, { 5452, 10, -4 }, { -4272, 10, -4 }, { -3403, 10, -4 }, { 5725, 10, -4 }, { 17621, 10, -4 }, { 16727, 10, -4 }, { 30088, 10, -4 }, { -6378, 10, -4 }, { -19303, 10, -4 }, { -5846, 10, -4 }, { -30509, 10, -4 }, { -19997, 10, -4 }, { -4241, 10, -3 }, { -31896, 10, -4 }, { -43103, 10, -4 }, { -3169, 10, -4 }, { -201, 10, -3 }, { -745, 10, -4 }, { -1911, 10, -4 }, { 7759, 10, -4 }, { -1166, 10, -3 }, { 7682, 10, -4 }, { -11737, 10, -4 }, { -2067, 10, -4 }, { 2954, 10, -3 }, { 7128, 10, -4 }, { -3548, 10, -4 }, { 17325, 10, -4 }, { 1892, 10, -3 }, { 16813, 10, -4 }, { 15348, 10, -4 }, { 29235, 10, -4 }, { 39003, 10, -4 }, { -5987, 10, -4 }, { -30102, 10, -4 }, { -11557, 10, -4 }, { -3788, 10, -4 }, { -51138, 10, -4 }, { -32459, 10, -4 }, { -52373, 10, -4 }, { 476, 10, -4 }, { -19329, 10, -4 }, { 15177, 10, -4 }, { -19334, 10, -4 }, { -213, 10, -3 }, { 36031, 10, -4 }, { 27642, 10, -4 }, { 34648, 10, -4 } }, z { { 1197, 10, -4 }, { -29702, 10, -4 }, { -12895, 10, -4 }, { 11325, 10, -4 }, { 10033, 10, -4 }, { 11118, 10, -4 }, { 1015, 10, -4 }, { -13033, 10, -4 }, { -4038, 10, -4 }, { -2422, 10, -4 }, { -3502, 10, -4 }, { 4995, 10, -4 }, { 3785, 10, -4 }, { -4896, 10, -4 }, { 27, 10, -4 }, { -1536, 10, -4 }, { -8274, 10, -4 }, { 12864, 10, -4 }, { -3739, 10, -4 }, { 17399, 10, -4 }, { 9097, 10, -4 }, { -13896, 10, -4 }, { -9262, 10, -4 }, { -22973, 10, -4 }, { -835, 10, -4 }, { 9095, 10, -4 }, { -2676, 10, -4 }, { 17186, 10, -4 }, { 5416, 10, -4 }, { 15346, 10, -4 }, { 378, 10, -3 }, { -13251, 10, -4 }, { 2, 10, -4 }, { -1388, 10, -4 }, { -14348, 10, -4 }, { 218, 10, -3 }, { 15838, 10, -4 }, { 14583, 10, -4 }, { 192, 10, -4 }, { -15797, 10, -4 }, { -18288, 10, -4 }, { 19701, 10, -4 }, { -22064, 10, -4 }, { -10199, 10, -4 }, { 27417, 10, -4 }, { 12635, 10, -4 }, { -29259, 10, -4 }, { -10319, 10, -4 }, { 24949, 10, -4 }, { 3993, 10, -4 }, { 21648, 10, -4 }, { 6151, 10, -4 }, { -6997, 10, -4 }, { 6697, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035E003B00000001" }, { 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 { 886896, 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 { 50765, 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 { "10074138 170 18335432270452924331", "10319688 77 17624678443227647311", "10319926 262 18412267233649238990", "10675989 125 17480025194396277393", "11062273 23 18337688476992881891", "11135926 11 15213884726076629886", "11399510 152 18268981150571591938", "11445158 3 16485284191126113123", "11545043 162 18410572912032405418", "12342043 65 17342141174637985286", "12616971 3 16950287312473035198", "12788726 201 17972623209884059783", "12925494 130 18340201869672951602", "13402501 40 17988636342622924256", "13540713 5 17677915567461148372", "13560911 23 18338499916252290944", "13583140 156 18130787858765763862", "14190465 44 18408608050288628805", "14844126 61 18337390539095587987", "14950920 106 18262788683676941574", "15131766 46 15577001782132927215", "15188451 53 18115015441722233882", "15328829 1 17530958095131496387", "15348495 7 18412260666659892378", "17349148 13 17458627882086675386", "17844677 252 18339363071402704146", "1813 80 17981345687388295431", "19301679 30 18192721257141292595", "21033648 29 18268160755720132189", "21304303 282 18263348228064364751", "2132832 1 17969506098502590981", "23522609 53 17604453829162273268", "23559900 14 18128275427525275198", "23929065 36 18339916100155829395", "244849 19 17845672347415551878", "255183 313 18341068345824699787", "312425 54 18261383417912832242", "3383291 50 18410860954383194963", "376196 1 17770221557747368669", "4073 2 18410572882178676418", "4144715 1 18412549812464017856", "44880168 125 17532363163749934862", "5104073 3 18337392746534152712", "5364581 5 18270394035428920824", "57527293 21 17915190228233046815", "5969126 39 18129649928998377823", "6009941 240 18340198601903809906", "6371380 46 17907304256192988734", "6691757 9 18335419015788060229", "9981440 41 18271808969702815175" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60724, 10, -2 }, { 1655, 10, -2 }, { 5, 10, 0 }, { 187, 10, -2 }, { 2078, 10, -2 }, { 1, 10, -1 }, { -94, 10, -2 }, { 175, 10, -2 }, { 684, 10, -2 }, { -129, 10, -1 }, { 135, 10, -2 }, { 185, 10, -2 }, { -27, 10, -2 }, { 133, 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 { 1284549, 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 { 3405, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 131, 110, 105, 147, 80, 96, 24, 112, 91, 60, 125, 46, 77, 127, 97, 54, 64, 3, 99, 104, 106, 142, 121, 63, 20, 133, 98, 87, 93, 135, 109, 132, 92, 48, 128, 140, 55, 86, 73, 145, 75, 102, 119, 143, 11, 27, 32, 117, 90, 122, 82, 126, 44, 5, 81, 120, 15, 144, 4, 123, 31, 6, 28, 79, 89, 108, 146, 78, 30, 113, 67, 101, 57, 114, 94, 95, 40, 115, 129, 136, 52, 88, 29, 8, 25, 65, 134, 22, 41, 36, 130, 68, 118, 34, 124, 58, 71, 69, 141, 72, 56, 50, 21, 37, 61, 35, 74, 139, 14, 33, 76, 23, 9, 138, 16, 100, 13, 103, 17, 137, 59, 43, 116, 70, 83, 19, 66, 39, 45, 38, 47, 12, 7, 26, 49, 42, 62, 85, 53, 18, 2, 111, 51, 10, 107 } } } } }, 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 { "42", "1 1.09", "10 0.27", "11 0.27", "12 0.11", "13 0.11", "14 0.47", "15 -0.14", "16 0.57", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.44", "23 0.17", "24 -0.11", "25 0.05", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.28", "4 -0.65", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.36", "7 -0.81", "8 -0.49", "9 -0.57" } }, { 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 { 8, 10, 0 } }, { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "5 2 9 22 23 24 rings", "6 1 7 10 11 12 13 rings", "6 15 17 18 19 20 21 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 31, 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 5 } } }