PC-Compounds ::= { { id { id cid 70501998 }, 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 }, element { o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 21, 22, 21, 5, 6, 9, 27, 7, 8, 10, 28, 7, 29, 30, 8, 31, 32, 33, 34, 35, 36, 11, 37, 38, 13, 14, 12, 39, 40, 15, 41, 42, 16, 43, 17, 44, 19, 45, 46, 18, 47, 18, 48, 20, 49, 50, 51, 21, 52, 53, 23, 54, 55, 24, 56, 57, 25, 58, 59, 26, 60, 61, 62, 63, 64 }, 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, double, single, single, single, single, single, single, single, single, single, double, single, 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, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 55149, 10, -4 }, { 36722, 10, -4 }, { -50873, 10, -4 }, { -2281, 10, -3 }, { -45911, 10, -4 }, { -42768, 10, -4 }, { -30923, 10, -4 }, { -27773, 10, -4 }, { -65765, 10, -4 }, { -7897, 10, -4 }, { -71859, 10, -4 }, { -86834, 10, -4 }, { 633, 10, -4 }, { -272, 10, -3 }, { -92929, 10, -4 }, { 14339, 10, -4 }, { 10986, 10, -4 }, { 19514, 10, -4 }, { -107746, 10, -4 }, { 34172, 10, -4 }, { 41807, 10, -4 }, { 63634, 10, -4 }, { 78056, 10, -4 }, { 87713, 10, -4 }, { 102205, 10, -4 }, { 111877, 10, -4 }, { -49344, 10, -4 }, { -24683, 10, -4 }, { -48005, 10, -4 }, { -51334, 10, -4 }, { -458, 10, -2 }, { -44643, 10, -4 }, { -2914, 10, -3 }, { -27713, 10, -4 }, { -22341, 10, -4 }, { -25774, 10, -4 }, { -71036, 10, -4 }, { -6739, 10, -3 }, { -66959, 10, -4 }, { -7031, 10, -3 }, { -88425, 10, -4 }, { -91951, 10, -4 }, { -3241, 10, -4 }, { -9173, 10, -4 }, { -91589, 10, -4 }, { -87745, 10, -4 }, { 20882, 10, -4 }, { 14899, 10, -4 }, { -111901, 10, -4 }, { -113288, 10, -4 }, { -109395, 10, -4 }, { 35956, 10, -4 }, { 38369, 10, -4 }, { 62524, 10, -4 }, { 60694, 10, -4 }, { 78957, 10, -4 }, { 80667, 10, -4 }, { 85209, 10, -4 }, { 86576, 10, -4 }, { 103466, 10, -4 }, { 104699, 10, -4 }, { 111099, 10, -4 }, { 109856, 10, -4 }, { 122178, 10, -4 } }, y { { -3358, 10, -4 }, { 8516, 10, -4 }, { -3714, 10, -4 }, { -10558, 10, -4 }, { -18232, 10, -4 }, { 4772, 10, -4 }, { -19062, 10, -4 }, { 3997, 10, -4 }, { -3134, 10, -4 }, { -1142, 10, -3 }, { 10214, 10, -4 }, { 10635, 10, -4 }, { -16766, 10, -4 }, { -6859, 10, -4 }, { 2411, 10, -3 }, { -17555, 10, -4 }, { -7648, 10, -4 }, { -12996, 10, -4 }, { 24692, 10, -4 }, { -1381, 10, -3 }, { -1489, 10, -4 }, { 7546, 10, -4 }, { 3876, 10, -4 }, { 15047, 10, -4 }, { 11116, 10, -4 }, { 2208, 10, -3 }, { 33, 10, -3 }, { -14657, 10, -4 }, { -22961, 10, -4 }, { -24002, 10, -4 }, { 15283, 10, -4 }, { 1391, 10, -4 }, { -15785, 10, -4 }, { -2954, 10, -3 }, { 9765, 10, -4 }, { 8862, 10, -4 }, { -11146, 10, -4 }, { -4894, 10, -4 }, { 18483, 10, -4 }, { 1182, 10, -3 }, { 8836, 10, -4 }, { 2592, 10, -4 }, { -20354, 10, -4 }, { -2651, 10, -4 }, { 25859, 10, -4 }, { 322, 10, -2 }, { -21718, 10, -4 }, { -4038, 10, -4 }, { 34406, 10, -4 }, { 16917, 10, -4 }, { 23317, 10, -4 }, { -15256, 10, -4 }, { -22517, 10, -4 }, { 9464, 10, -4 }, { 16501, 10, -4 }, { 1623, 10, -4 }, { -5401, 10, -4 }, { 24179, 10, -4 }, { 17323, 10, -4 }, { 9065, 10, -4 }, { 1901, 10, -4 }, { 24128, 10, -4 }, { 31367, 10, -4 }, { 19064, 10, -4 } }, z { { 3062, 10, -4 }, { -4116, 10, -4 }, { 1889, 10, -4 }, { -5049, 10, -4 }, { 1989, 10, -4 }, { -7996, 10, -4 }, { 4868, 10, -4 }, { -514, 10, -3 }, { -1464, 10, -4 }, { -2355, 10, -4 }, { 2722, 10, -4 }, { -36, 10, -3 }, { -12011, 10, -4 }, { 9768, 10, -4 }, { 3502, 10, -4 }, { -9542, 10, -4 }, { 12237, 10, -4 }, { 2582, 10, -4 }, { 145, 10, -4 }, { 5207, 10, -4 }, { 757, 10, -4 }, { -672, 10, -4 }, { 2527, 10, -4 }, { -1362, 10, -4 }, { 1492, 10, -4 }, { -268, 10, -3 }, { 11991, 10, -4 }, { -1508, 10, -3 }, { -7692, 10, -4 }, { 9576, 10, -4 }, { -7519, 10, -4 }, { -18268, 10, -4 }, { 15187, 10, -4 }, { 4332, 10, -4 }, { -1273, 10, -3 }, { 4489, 10, -4 }, { 3874, 10, -4 }, { -12169, 10, -4 }, { -2525, 10, -4 }, { 13461, 10, -4 }, { -11063, 10, -4 }, { 5064, 10, -4 }, { -21508, 10, -4 }, { 17428, 10, -4 }, { 14241, 10, -4 }, { -1775, 10, -4 }, { -17156, 10, -4 }, { 21712, 10, -4 }, { 3003, 10, -4 }, { 55, 10, -2 }, { -10589, 10, -4 }, { 15932, 10, -4 }, { 19, 10, -4 }, { -11409, 10, -4 }, { 4927, 10, -4 }, { 13227, 10, -4 }, { -2718, 10, -4 }, { 4171, 10, -4 }, { -12032, 10, -4 }, { 12186, 10, -4 }, { -3897, 10, -4 }, { -13406, 10, -4 }, { 275, 10, -3 }, { -537, 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 "0433C66E00000001" }, { 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 { 322003, 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 { 30447, 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 { "10 15 17894346674572395507", "10165383 225 18273213101363495671", "10533779 47 15936683779998148120", "106641 1 14490192717676746774", "11135609 99 8286187358312964969", "12498461 61 11891338668771328281", "12592606 108 10087640398883994604", "12838862 33 16702017587686208926", "13530399 1 18187089507513936140", "13540713 4 14853261258353161370", "14117953 113 15554452925072990904", "14251764 18 17313096493691698338", "14251920 17 18413106157528254293", "14344974 52 17417804097277586921", "15183329 4 13686303473946476502", "155225 1 18411981355777441153", "15690457 1 9295290539004700184", "15706992 2 18187091654411104832", "16087824 20 18412826867514036912", "1754911 235 17704351082493904772", "20505436 4 18411692210828494550", "20721686 146 18342458106498804557", "20771845 65 11097863990304587454", "21362267 2 17130978928518404824", "21362267 313 18409443675763837490", "21895431 317 10159708975818696956", "22224240 67 16298382487846298986", "23524908 199 17560809802035335772", "23576562 1 16987701562989184353", "24771293 8 18335702720565045381", "3711267 37 18339655493777169153", "44280117 145 18267867370398345831", "44389302 135 12685092570987700993", "4760202 170 16845283995672162816", "54039377 194 9223229650389168385", "5719381 82 8646767794295383153", "5758199 1 17603300475750770442", "57828716 42 18410009967645296423", "57828716 72 18040990702558045821", "59682541 35 13767925741520441396", "59848396 5 12108086509142878945", "636775 72 18411138005491479625", "636775 8 12607398919495773325", "9953998 17 17240482541341161411" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52333, 10, -2 }, { 3744, 10, -2 }, { 235, 10, -2 }, { 9, 10, -1 }, { 2784, 10, -2 }, { 67, 10, -2 }, { -1, 10, -2 }, { 4303, 10, -2 }, { 76, 10, -2 }, { -221, 10, -2 }, { -7, 10, -2 }, { -2, 10, -2 }, { -24, 10, -2 }, { -52, 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 { 1042839, 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 { 3083, 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, 32, 71, 28, 66, 14, 21, 10, 74, 36, 60, 30, 46, 62, 19, 55, 27, 41, 64, 47, 52, 63, 38, 58, 40, 26, 67, 48, 65, 70, 44, 18, 56, 23, 35, 3, 53, 57, 31, 13, 39, 17, 15, 33, 69, 49, 29, 20, 51, 8, 59, 24, 50, 61, 43, 42, 9, 54, 7, 37, 11, 12, 16, 6, 34, 25, 68, 4, 2, 72, 22, 5, 73, 45 } } } } }, 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 { "16", "1 -0.43", "10 -0.14", "13 -0.15", "14 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "2 -0.57", "20 0.2", "21 0.66", "22 0.28", "4 0.14", "43 0.15", "44 0.15", "47 0.15", "48 0.15" } }, { 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 { 132, 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 { "6", "1 19 hydrophobe", "1 2 acceptor", "1 26 hydrophobe", "4 9 11 12 15 hydrophobe", "6 10 13 14 16 17 18 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 26, 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 1 } } }