PC-Compounds ::= { { id { id cid 45230377 }, 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, 65, 66, 67, 68, 69, 70, 71 }, element { o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 15, 18, 27, 30, 12, 13, 15, 9, 17, 18, 26, 32, 63, 26, 33, 9, 10, 11, 38, 14, 39, 12, 40, 41, 13, 42, 43, 44, 45, 46, 47, 16, 48, 49, 19, 20, 21, 50, 51, 52, 23, 22, 53, 54, 24, 55, 25, 56, 26, 57, 58, 27, 28, 29, 59, 29, 60, 31, 30, 61, 62, 64, 65, 66, 67, 33, 34, 35, 36, 68, 37, 69, 37, 70, 71 }, order { double, double, single, 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, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 5, top 8, bottom 14, below 39, 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, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 28075, 10, -4 }, { -37764, 10, -4 }, { -39493, 10, -4 }, { 12143, 10, -4 }, { -3174, 10, -3 }, { 66029, 10, -4 }, { 63573, 10, -4 }, { -15643, 10, -4 }, { -27568, 10, -4 }, { -4198, 10, -4 }, { -10729, 10, -4 }, { 807, 10, -3 }, { 1656, 10, -4 }, { -39081, 10, -4 }, { 24902, 10, -4 }, { -51178, 10, -4 }, { -30675, 10, -4 }, { -3656, 10, -3 }, { 35249, 10, -4 }, { -6117, 10, -3 }, { -5236, 10, -3 }, { 48601, 10, -4 }, { -40699, 10, -4 }, { -72346, 10, -4 }, { -63533, 10, -4 }, { 59383, 10, -4 }, { -3254, 10, -3 }, { -53484, 10, -4 }, { -73526, 10, -4 }, { -52228, 10, -4 }, { -18328, 10, -4 }, { 75113, 10, -4 }, { 73386, 10, -4 }, { 84409, 10, -4 }, { 81318, 10, -4 }, { 9222, 10, -3 }, { 90718, 10, -4 }, { -18511, 10, -4 }, { -24486, 10, -4 }, { -7203, 10, -4 }, { -1391, 10, -4 }, { -18312, 10, -4 }, { -8376, 10, -4 }, { 16086, 10, -4 }, { 5779, 10, -4 }, { -774, 10, -4 }, { 526, 10, -3 }, { -42123, 10, -4 }, { -35995, 10, -4 }, { -2025, 10, -3 }, { -33825, 10, -4 }, { -36887, 10, -4 }, { 31827, 10, -4 }, { 36395, 10, -4 }, { -60588, 10, -4 }, { -44631, 10, -4 }, { 47444, 10, -4 }, { 52081, 10, -4 }, { -80155, 10, -4 }, { -64451, 10, -4 }, { -62513, 10, -4 }, { -82232, 10, -4 }, { 64524, 10, -4 }, { -59084, 10, -4 }, { -15162, 10, -4 }, { -16397, 10, -4 }, { -12122, 10, -4 }, { 85555, 10, -4 }, { 80228, 10, -4 }, { 99598, 10, -4 }, { 96935, 10, -4 } }, y { { 33304, 10, -4 }, { -8016, 10, -4 }, { -47754, 10, -4 }, { 16419, 10, -4 }, { -3835, 10, -4 }, { 905, 10, -4 }, { 8232, 10, -4 }, { 10334, 10, -4 }, { 9872, 10, -4 }, { 1466, 10, -4 }, { 24763, 10, -4 }, { 2431, 10, -4 }, { 25242, 10, -4 }, { 18553, 10, -4 }, { 21485, 10, -4 }, { 18455, 10, -4 }, { -9107, 10, -4 }, { -11675, 10, -4 }, { 11667, 10, -4 }, { 8896, 10, -4 }, { 27919, 10, -4 }, { 18627, 10, -4 }, { -25484, 10, -4 }, { 8802, 10, -4 }, { 27826, 10, -4 }, { 9366, 10, -4 }, { -36549, 10, -4 }, { -30192, 10, -4 }, { 18267, 10, -4 }, { -43799, 10, -4 }, { -38506, 10, -4 }, { -6159, 10, -4 }, { -1406, 10, -4 }, { -16, 10, -1 }, { -6669, 10, -4 }, { -21125, 10, -4 }, { -16557, 10, -4 }, { 662, 10, -3 }, { 13878, 10, -4 }, { -9049, 10, -4 }, { 4558, 10, -4 }, { 31022, 10, -4 }, { 29237, 10, -4 }, { -3707, 10, -4 }, { -1552, 10, -4 }, { 21868, 10, -4 }, { 3555, 10, -3 }, { 15667, 10, -4 }, { 2903, 10, -3 }, { -8364, 10, -4 }, { -19475, 10, -4 }, { -2964, 10, -4 }, { 7252, 10, -4 }, { 3687, 10, -4 }, { 1627, 10, -4 }, { 354, 10, -2 }, { 26767, 10, -4 }, { 23277, 10, -4 }, { 1396, 10, -4 }, { 35192, 10, -4 }, { -24436, 10, -4 }, { 18202, 10, -4 }, { -8, 10, -4 }, { -51664, 10, -4 }, { -31704, 10, -4 }, { -48736, 10, -4 }, { -36587, 10, -4 }, { -19529, 10, -4 }, { -3187, 10, -4 }, { -28811, 10, -4 }, { -20734, 10, -4 } }, z { { -13421, 10, -4 }, { -19545, 10, -4 }, { -21, 10, -2 }, { -14296, 10, -4 }, { 28, 10, -2 }, { -811, 10, -3 }, { 1273, 10, -3 }, { -8608, 10, -4 }, { 915, 10, -4 }, { -3472, 10, -4 }, { -10521, 10, -4 }, { -12526, 10, -4 }, { -19439, 10, -4 }, { -4388, 10, -4 }, { -11852, 10, -4 }, { 4653, 10, -4 }, { 16408, 10, -4 }, { -7858, 10, -4 }, { -6963, 10, -4 }, { 2824, 10, -4 }, { 1483, 10, -3 }, { -4753, 10, -4 }, { -49, 10, -2 }, { 11172, 10, -4 }, { 23178, 10, -4 }, { 325, 10, -4 }, { -5385, 10, -4 }, { -1068, 10, -4 }, { 21349, 10, -4 }, { 512, 10, -4 }, { -8635, 10, -4 }, { -652, 10, -4 }, { 12318, 10, -4 }, { -4036, 10, -4 }, { 22653, 10, -4 }, { 6374, 10, -4 }, { 19488, 10, -4 }, { -18527, 10, -4 }, { 10676, 10, -4 }, { -2968, 10, -4 }, { 668, 10, -3 }, { -1531, 10, -3 }, { -781, 10, -4 }, { -8387, 10, -4 }, { -22483, 10, -4 }, { -29585, 10, -4 }, { -20203, 10, -4 }, { -14519, 10, -4 }, { -5244, 10, -4 }, { 19647, 10, -4 }, { 1748, 10, -3 }, { 23001, 10, -4 }, { 2468, 10, -4 }, { -14388, 10, -4 }, { -521, 10, -3 }, { 16379, 10, -4 }, { 2523, 10, -4 }, { -1407, 10, -3 }, { 9709, 10, -4 }, { 31106, 10, -4 }, { 374, 10, -4 }, { 27842, 10, -4 }, { -1807, 10, -3 }, { 331, 10, -3 }, { -16604, 10, -4 }, { -12016, 10, -4 }, { 171, 10, -4 }, { -14222, 10, -4 }, { 32875, 10, -4 }, { 4207, 10, -4 }, { 27367, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2292900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 822169, 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 { 50855, 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 { "10280341 67 16843613665505716177", "10305334 12 18410295804900622575", "10319926 262 18202003273819656372", "11135609 187 12391518551081538773", "11135926 11 18260821566606212966", "11399510 152 17770771609676857512", "11443803 9 17418090980773866125", "11963148 33 17969770905761895210", "12107183 9 18409454695395092764", "12144603 126 18261685839698447964", "12728208 25 18340757209492339882", "13540713 5 18118697744939739925", "13627175 4 17313095342355438834", "13782708 43 18409722989907851880", "15320294 125 18333455322365137021", "15392192 29 17895205394076835178", "1577012 14 18336551603296995804", "16096371 109 15554179090900603526", "16993089 31 16008754632088396257", "18603816 31 18334858324787074177", "19246450 95 18265055726446663745", "21130935 74 18339641243934724896", "21136928 87 16904982760158608960", "21585481 151 18411982447770019430", "21814621 53 17917986205404419658", "23522609 53 17970657222985543756", "2748736 6 11312058756137876902", "3504750 166 18410008875277860253", "397638 26 18201719527147676520", "444769 64 18040714740710068797", "44880168 125 18187359943575064084", "4616759 239 17703795812595864353", "5104073 3 18270964677426435516", "54039377 194 17023193682443737380", "563151 248 18333739017676129817", "57527293 21 18188502370410671420", "6058803 2 17975427015900455989", "6636735 143 17203316849842551654", "6673363 416 8574414453283644610", "6691757 9 18343018870614551861", "6712543 237 18342173367468137602", "9555976 147 18201167632013359433", "9962374 69 17822289111791677036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72391, 10, -2 }, { 2807, 10, -2 }, { 501, 10, -2 }, { 192, 10, -2 }, { 6259, 10, -2 }, { 577, 10, -2 }, { -72, 10, -2 }, { 721, 10, -2 }, { -1821, 10, -2 }, { -932, 10, -2 }, { 85, 10, -2 }, { 15, 10, -2 }, { -101, 10, -2 }, { -51, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1564349, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3946, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 118, 107, 87, 37, 39, 66, 92, 138, 103, 97, 54, 109, 114, 77, 96, 95, 30, 120, 23, 84, 132, 69, 44, 8, 68, 117, 36, 123, 79, 75, 17, 126, 141, 81, 64, 129, 58, 119, 63, 35, 80, 34, 67, 143, 50, 53, 89, 140, 47, 99, 144, 83, 55, 111, 11, 74, 91, 128, 73, 32, 21, 105, 31, 101, 90, 133, 70, 104, 145, 135, 45, 130, 48, 94, 85, 12, 3, 112, 134, 146, 78, 82, 14, 136, 102, 4, 131, 137, 51, 22, 60, 86, 15, 33, 61, 110, 28, 100, 13, 71, 108, 59, 43, 26, 93, 122, 142, 88, 40, 125, 6, 24, 98, 115, 62, 46, 10, 65, 113, 116, 52, 41, 76, 29, 38, 127, 16, 27, 121, 20, 72, 124, 49, 42, 19, 7, 25, 57, 139, 56, 106, 2, 18, 9, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "12 0.3", "13 0.3", "14 0.14", "15 0.57", "16 -0.14", "17 0.3", "18 0.72", "19 0.06", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.09", "24 -0.15", "25 -0.15", "26 0.01", "27 -0.04", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.01", "31 0.18", "32 -0.15", "33 0.23", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.66", "5 -0.66", "55 0.15", "56 0.15", "59 0.15", "6 0.03", "60 0.15", "61 0.15", "62 0.15", "63 0.27", "64 0.15", "68 0.15", "69 0.15", "7 -0.57", "70 0.15", "71 0.15", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 6 7 26 cation", "5 3 23 27 28 30 rings", "5 6 7 26 32 33 rings", "6 16 20 21 24 25 29 rings", "6 32 33 34 35 36 37 rings", "6 4 8 10 11 12 13 rings" } } }, count { heavy-atom 37, 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 2 } } }