PC-Compound ::= { id { id cid 56639548 }, 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 }, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 21, 23, 15, 25, 7, 9, 11, 12, 15, 43, 20, 25, 52, 8, 12, 30, 10, 31, 32, 10, 33, 34, 35, 36, 13, 37, 38, 39, 40, 14, 41, 42, 16, 44, 45, 17, 46, 47, 48, 18, 19, 20, 49, 22, 50, 21, 22, 51, 24, 26, 25, 27, 29, 54, 28, 53, 29, 55, 56 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 12, below 30, 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 }, conformers { { x { { 44797, 10, -4 }, { -14411, 10, -4 }, { 51396, 10, -4 }, { -57058, 10, -4 }, { -20945, 10, -4 }, { 32438, 10, -4 }, { -42521, 10, -4 }, { -41296, 10, -4 }, { -62661, 10, -4 }, { -54497, 10, -4 }, { -61122, 10, -4 }, { -35033, 10, -4 }, { -75145, 10, -4 }, { -79523, 10, -4 }, { -1142, 10, -3 }, { -93612, 10, -4 }, { 2342, 10, -4 }, { 11127, 10, -4 }, { 6766, 10, -4 }, { 24528, 10, -4 }, { 28853, 10, -4 }, { 19906, 10, -4 }, { 55024, 10, -4 }, { 54678, 10, -4 }, { 46106, 10, -4 }, { 63884, 10, -4 }, { 6321, 10, -3 }, { 71924, 10, -4 }, { 72262, 10, -4 }, { -38504, 10, -4 }, { -39891, 10, -4 }, { -32833, 10, -4 }, { -61275, 10, -4 }, { -73316, 10, -4 }, { -52983, 10, -4 }, { -59539, 10, -4 }, { -60588, 10, -4 }, { -54406, 10, -4 }, { -38865, 10, -4 }, { -36059, 10, -4 }, { -75359, 10, -4 }, { -82379, 10, -4 }, { -18215, 10, -4 }, { -79179, 10, -4 }, { -72598, 10, -4 }, { -94243, 10, -4 }, { -96527, 10, -4 }, { -10084, 10, -3 }, { 7621, 10, -4 }, { 402, 10, -4 }, { 23039, 10, -4 }, { 27153, 10, -4 }, { 63125, 10, -4 }, { 6437, 10, -3 }, { 78454, 10, -4 }, { 79058, 10, -4 } }, y { { -19199, 10, -4 }, { 13763, 10, -4 }, { 10756, 10, -4 }, { -5544, 10, -4 }, { -659, 10, -3 }, { 4896, 10, -4 }, { -7459, 10, -4 }, { -22432, 10, -4 }, { -13546, 10, -4 }, { -26354, 10, -4 }, { 8422, 10, -4 }, { -3531, 10, -4 }, { 10286, 10, -4 }, { 24919, 10, -4 }, { 2368, 10, -4 }, { 268, 10, -2 }, { -2292, 10, -4 }, { 3033, 10, -4 }, { -12089, 10, -4 }, { -1158, 10, -4 }, { -11347, 10, -4 }, { -16682, 10, -4 }, { -4955, 10, -4 }, { 6054, 10, -4 }, { 6887, 10, -4 }, { -4911, 10, -4 }, { 16964, 10, -4 }, { 16942, 10, -4 }, { 5999, 10, -4 }, { -1911, 10, -4 }, { -2835, 10, -3 }, { -24506, 10, -4 }, { -8718, 10, -4 }, { -15639, 10, -4 }, { -30549, 10, -4 }, { -33943, 10, -4 }, { 12126, 10, -4 }, { 14796, 10, -4 }, { -8986, 10, -4 }, { 7162, 10, -4 }, { 6933, 10, -4 }, { 4151, 10, -4 }, { -16021, 10, -4 }, { 28393, 10, -4 }, { 31177, 10, -4 }, { 23695, 10, -4 }, { 37332, 10, -4 }, { 2094, 10, -3 }, { 10685, 10, -4 }, { -16355, 10, -4 }, { -24591, 10, -4 }, { 9063, 10, -4 }, { 25618, 10, -4 }, { -13373, 10, -4 }, { 2544, 10, -3 }, { 5926, 10, -4 } }, z { { 1102, 10, -4 }, { 49, 10, -3 }, { -27485, 10, -4 }, { -1205, 10, -4 }, { 9476, 10, -4 }, { -16171, 10, -4 }, { -2183, 10, -4 }, { -5089, 10, -4 }, { -12122, 10, -4 }, { -11633, 10, -4 }, { -2187, 10, -4 }, { 10491, 10, -4 }, { 3581, 10, -4 }, { 2844, 10, -4 }, { 4478, 10, -4 }, { 8241, 10, -4 }, { 3868, 10, -4 }, { -5561, 10, -4 }, { 12664, 10, -4 }, { -6163, 10, -4 }, { 2442, 10, -4 }, { 11875, 10, -4 }, { 3572, 10, -4 }, { -5009, 10, -4 }, { -17043, 10, -4 }, { 1445, 10, -3 }, { -2686, 10, -4 }, { 8194, 10, -4 }, { 16766, 10, -4 }, { -10787, 10, -4 }, { 4039, 10, -4 }, { -11731, 10, -4 }, { -21883, 10, -4 }, { -10766, 10, -4 }, { -21631, 10, -4 }, { -5534, 10, -4 }, { -12505, 10, -4 }, { 3676, 10, -4 }, { 19192, 10, -4 }, { 12586, 10, -4 }, { 14029, 10, -4 }, { -1922, 10, -4 }, { 12022, 10, -4 }, { -7548, 10, -4 }, { 8592, 10, -4 }, { 1872, 10, -3 }, { 7637, 10, -4 }, { 2476, 10, -4 }, { -12474, 10, -4 }, { 20357, 10, -4 }, { 18664, 10, -4 }, { -23809, 10, -4 }, { -9275, 10, -4 }, { 21273, 10, -4 }, { 995, 10, -3 }, { 25237, 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 "0360403C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 808055, 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 { 5076, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10533779 47 16153699887631026992", "10554248 39 17022902393614572398", "11135926 11 17313095342192473427", "11315181 36 16774078493059377059", "11456790 92 16732977609529929916", "11475781 23 18202570570147703710", "11646440 116 15429759475550027295", "11719270 70 17894627076430281490", "12082328 90 18411416224919656471", "12236239 1 18409445899112075327", "13782708 43 15912787002526906382", "13914758 101 16298371458000718684", "13947934 56 18409162217624708367", "14394314 77 18409726257971853873", "150020 25 17346602988897147332", "15119646 104 18186798080358702978", "15183329 4 16515677853598167726", "1577012 14 17895201033898955620", "20157964 124 17603585244888145538", "20511986 3 18336536175035950959", "21781051 124 12035737487406652472", "23389318 12 13398623961546697745", "23576562 1 15984238847537316129", "24771293 8 18261107534799112964", "2838139 119 16805596001710554567", "328311 84 13623527952453343753", "34797466 226 17418102061314254808", "3711267 37 18340778031748109769", "4093350 32 18409167671431412026", "4325135 7 17988640839706169442", "437795 51 14620515679344448038", "4625314 4 18060136557353080474", "59755656 215 13768189598356687842", "6371009 1 17967812777887820380" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57397, 10, -2 }, { 2673, 10, -2 }, { 24, 10, -1 }, { 154, 10, -2 }, { 2979, 10, -2 }, { 7, 10, -2 }, { 58, 10, -2 }, { 1609, 10, -2 }, { -218, 10, -2 }, { 452, 10, -2 }, { 2, 10, -2 }, { -242, 10, -2 }, { 11, 10, -2 }, { -252, 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 { 1213398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3217, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 95, 168, 204, 48, 206, 32, 124, 90, 8, 15, 150, 163, 50, 20, 54, 133, 132, 118, 45, 186, 119, 74, 134, 101, 71, 167, 11, 52, 78, 61, 172, 91, 179, 182, 174, 157, 18, 112, 79, 155, 85, 60, 193, 2, 47, 208, 83, 36, 158, 140, 128, 114, 56, 21, 123, 38, 9, 111, 72, 153, 109, 151, 127, 184, 98, 130, 35, 86, 161, 6, 170, 24, 16, 169, 23, 65, 202, 53, 88, 152, 39, 69, 141, 26, 125, 105, 187, 106, 14, 175, 102, 70, 87, 51, 120, 192, 198, 99, 148, 12, 180, 43, 28, 108, 100, 3, 146, 113, 97, 75, 92, 29, 58, 211, 30, 126, 82, 200, 207, 104, 176, 131, 96, 84, 80, 41, 37, 62, 138, 173, 156, 25, 199, 164, 129, 137, 4, 178, 191, 22, 117, 73, 66, 165, 135, 49, 93, 183, 189, 122, 5, 195, 64, 115, 136, 177, 17, 116, 59, 46, 171, 44, 13, 196, 190, 31, 121, 89, 209, 212, 68, 55, 139, 7, 77, 166, 94, 143, 67, 205, 34, 10, 110, 107, 27, 159, 149, 40, 197, 144, 160, 162, 63, 194, 81, 33, 201, 57, 154, 147, 145, 181, 76, 203, 210, 103, 19, 142, 42, 185, 188 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.2", "11 0.27", "12 0.3", "15 0.54", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.12", "21 0.1", "22 -0.15", "23 0.1", "24 0.09", "25 0.54", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.81", "43 0.37", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.55", "7 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "5 4 7 8 9 10 rings", "6 17 18 19 20 21 22 rings", "6 23 24 26 27 28 29 rings", "7 1 6 20 21 23 24 25 rings" } } }, count { heavy-atom 29, 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 4 } }