PC-Compounds ::= { { id { id cid 72677304 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 17, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 18, 20, 60, 29, 30, 12, 13, 18, 11, 15, 42, 14, 19, 44, 8, 9, 10, 11, 12, 31, 32, 13, 33, 34, 14, 16, 35, 36, 37, 38, 39, 40, 15, 20, 41, 19, 25, 18, 21, 22, 43, 27, 45, 46, 23, 47, 48, 24, 49, 50, 26, 51, 52, 26, 53, 54, 28, 55, 56, 57, 29, 58, 29, 59, 61, 62, 63 }, order { double, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 5, top 14, bottom 20, below 41, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -41576, 10, -4 }, { 49195, 10, -4 }, { 41926, 10, -4 }, { -26022, 10, -4 }, { 14012, 10, -4 }, { 38136, 10, -4 }, { 2939, 10, -4 }, { -3485, 10, -4 }, { -6648, 10, -4 }, { 1641, 10, -3 }, { 5412, 10, -4 }, { -17869, 10, -4 }, { -2107, 10, -3 }, { 27429, 10, -4 }, { 278, 10, -2 }, { 20508, 10, -4 }, { -45529, 10, -4 }, { -37614, 10, -4 }, { 34166, 10, -4 }, { 353, 10, -2 }, { -4026, 10, -3 }, { -60378, 10, -4 }, { -48596, 10, -4 }, { -68677, 10, -4 }, { 14051, 10, -4 }, { -63419, 10, -4 }, { 41637, 10, -4 }, { 2139, 10, -3 }, { 34994, 10, -4 }, { 55838, 10, -4 }, { 256, 10, -3 }, { -3681, 10, -4 }, { -677, 10, -3 }, { -2963, 10, -4 }, { 9967, 10, -4 }, { -4062, 10, -4 }, { -18311, 10, -4 }, { -2203, 10, -3 }, { -26935, 10, -4 }, { -21842, 10, -4 }, { 32685, 10, -4 }, { 14269, 10, -4 }, { -45024, 10, -4 }, { 47513, 10, -4 }, { 32965, 10, -4 }, { 33002, 10, -4 }, { -298, 10, -2 }, { -40379, 10, -4 }, { -61968, 10, -4 }, { -6408, 10, -3 }, { -47256, 10, -4 }, { -45002, 10, -4 }, { -79136, 10, -4 }, { -68502, 10, -4 }, { 3418, 10, -4 }, { -69166, 10, -4 }, { -6493, 10, -3 }, { 52167, 10, -4 }, { 16318, 10, -4 }, { 53778, 10, -4 }, { 59771, 10, -4 }, { 57548, 10, -4 }, { 61313, 10, -4 } }, y { { 1695, 10, -4 }, { -32573, 10, -4 }, { 42574, 10, -4 }, { -9932, 10, -4 }, { -34415, 10, -4 }, { -5998, 10, -4 }, { -13639, 10, -4 }, { -8778, 10, -4 }, { -10422, 10, -4 }, { -6964, 10, -4 }, { -29178, 10, -4 }, { -13642, 10, -4 }, { -1492, 10, -3 }, { -14385, 10, -4 }, { -29185, 10, -4 }, { 6766, 10, -4 }, { 821, 10, -4 }, { -2392, 10, -4 }, { 6995, 10, -4 }, { -33085, 10, -4 }, { 13803, 10, -4 }, { 1894, 10, -4 }, { 18102, 10, -4 }, { 6181, 10, -4 }, { 19112, 10, -4 }, { 19136, 10, -4 }, { 18822, 10, -4 }, { 31019, 10, -4 }, { 30851, 10, -4 }, { 41737, 10, -4 }, { -11958, 10, -4 }, { 216, 10, -3 }, { 432, 10, -4 }, { -14885, 10, -4 }, { -31625, 10, -4 }, { -3464, 10, -3 }, { -24536, 10, -4 }, { -9392, 10, -4 }, { -1157, 10, -3 }, { -25842, 10, -4 }, { -33739, 10, -4 }, { -44598, 10, -4 }, { -7324, 10, -4 }, { -8825, 10, -4 }, { -26472, 10, -4 }, { -43391, 10, -4 }, { 12678, 10, -4 }, { 21815, 10, -4 }, { 9204, 10, -4 }, { -7718, 10, -4 }, { 10856, 10, -4 }, { 27765, 10, -4 }, { 75, 10, -2 }, { -1764, 10, -4 }, { 19577, 10, -4 }, { 21559, 10, -4 }, { 27384, 10, -4 }, { 18034, 10, -4 }, { 40465, 10, -4 }, { -35085, 10, -4 }, { 51957, 10, -4 }, { 37718, 10, -4 }, { 36185, 10, -4 } }, z { { 21459, 10, -4 }, { -13379, 10, -4 }, { 1139, 10, -4 }, { 8701, 10, -4 }, { -4366, 10, -4 }, { -2371, 10, -4 }, { 5226, 10, -4 }, { 18501, 10, -4 }, { -6592, 10, -4 }, { 2693, 10, -4 }, { 6377, 10, -4 }, { 20266, 10, -4 }, { -4169, 10, -4 }, { -1188, 10, -4 }, { -3302, 10, -4 }, { 2849, 10, -4 }, { -1791, 10, -4 }, { 10513, 10, -4 }, { -202, 10, -4 }, { -16024, 10, -4 }, { -7929, 10, -4 }, { 1708, 10, -4 }, { -19973, 10, -4 }, { -10366, 10, -4 }, { 5163, 10, -4 }, { -16484, 10, -4 }, { -803, 10, -4 }, { 4563, 10, -4 }, { 1661, 10, -4 }, { -1881, 10, -4 }, { 2709, 10, -3 }, { 18852, 10, -4 }, { -8284, 10, -4 }, { -15913, 10, -4 }, { 16073, 10, -4 }, { 6038, 10, -4 }, { 21311, 10, -4 }, { 29458, 10, -4 }, { -12701, 10, -4 }, { -395, 10, -3 }, { 5419, 10, -4 }, { -3836, 10, -4 }, { -9054, 10, -4 }, { -487, 10, -3 }, { -24447, 10, -4 }, { -1896, 10, -3 }, { -11003, 10, -4 }, { -419, 10, -4 }, { 9745, 10, -4 }, { 5484, 10, -4 }, { -281, 10, -2 }, { -23685, 10, -4 }, { -7372, 10, -4 }, { -17928, 10, -4 }, { 7311, 10, -4 }, { -25494, 10, -4 }, { -9412, 10, -4 }, { -3206, 10, -4 }, { 6374, 10, -4 }, { -21578, 10, -4 }, { -1833, 10, -4 }, { -11926, 10, -4 }, { 5812, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F7B800000001" }, { 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 { 716069, 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 { 66146, 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 { "10411042 1 18051980221427924822", "10556698 54 17610593355836611661", "10675989 125 18413110567357640848", "11135926 11 18270695263086975696", "11331351 85 16912585978000962394", "11720765 8 18121490263776260386", "12166972 35 17702940323545426347", "12403259 415 18041288677780332763", "12422481 6 18042109012181424856", "12769317 202 18412820313235161721", "13402501 40 18186513311469546421", "13540713 4 18189351193735350283", "13583140 156 18335711499056834923", "13590594 115 18053114929974191802", "14117953 113 18342463647834505372", "14347329 18 16733840670464921607", "14508225 48 18053958260036173494", "14739800 52 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"3388396 114 18131071554188488425", "340366 18 18059283275963690247", "34797466 226 18411979144818589831", "376196 1 18193268818173410912", "46194498 28 18411976928272515471", "474 4 18341617056954102522", "495365 180 18342449387372172160", "5081480 168 18195552340315019901", "5223283 242 17478894888448640277", "57724786 102 18270974448961622889", "60123966 16 18339636754823365727", "6086070 43 18261671454871960723", "9658208 31 17530974570600079715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58483, 10, -2 }, { 1399, 10, -2 }, { 492, 10, -2 }, { 155, 10, -2 }, { 1789, 10, -2 }, { 175, 10, -2 }, { -21, 10, -2 }, { 1045, 10, -2 }, { 544, 10, -2 }, { -1037, 10, -2 }, { 122, 10, -2 }, { 169, 10, -2 }, { -48, 10, -2 }, { 331, 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 { 1262935, 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 { 3185, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 40, 44, 38, 49, 30, 39, 47, 75, 22, 89, 9, 77, 80, 79, 68, 62, 72, 19, 15, 34, 82, 69, 76, 81, 5, 70, 87, 41, 58, 32, 36, 50, 53, 66, 84, 20, 86, 71, 88, 73, 6, 57, 51, 64, 24, 63, 4, 59, 31, 67, 74, 18, 83, 78, 13, 45, 54, 33, 28, 56, 43, 8, 55, 11, 85, 37, 52, 7, 65, 46, 25, 21, 42, 26, 14, 48, 12, 60, 10, 35, 2, 61, 16, 29, 17, 27, 23, 3 } } } } }, 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 { "28", "1 -0.57", "10 -0.18", "11 0.27", "12 0.3", "13 0.3", "14 -0.33", "15 0.45", "17 0.06", "18 0.57", "19 -0.15", "2 -0.68", "20 0.28", "25 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.28", "4 -0.66", "42 0.36", "44 0.27", "5 -0.9", "55 0.15", "58 0.15", "59 0.15", "6 0.03", "60 0.4", "7 0.18" } }, { 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 { 68, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "5 6 10 14 16 19 rings", "6 16 19 25 27 28 29 rings", "6 17 21 22 23 24 26 rings", "6 4 7 8 9 12 13 rings", "6 5 7 10 11 14 15 rings" } } }, count { heavy-atom 30, 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 } } }