PC-Compounds ::= { { id { id cid 3084961 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 20, 20, 21, 22, 22, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 15, 16, 15, 18, 12, 39, 13, 40, 14, 41, 17, 43, 17, 21, 25, 19, 28, 23, 45, 24, 13, 14, 34, 15, 35, 16, 36, 37, 17, 38, 19, 20, 21, 23, 42, 22, 23, 24, 26, 26, 27, 44, 29, 30, 46, 47, 48, 31, 49, 32, 50, 33, 51, 33, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 14, bottom 13, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 12, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 12, bottom 16, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 17, below 38, parity clockwise, 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 }, conformers { { x { { -28589, 10, -4 }, { -19908, 10, -4 }, { -6504, 10, -3 }, { -46182, 10, -4 }, { -62793, 10, -4 }, { -43654, 10, -4 }, { -23472, 10, -4 }, { 25674, 10, -4 }, { 2652, 10, -4 }, { 3579, 10, -4 }, { 28659, 10, -4 }, { -55339, 10, -4 }, { -43035, 10, -4 }, { -51779, 10, -4 }, { -31322, 10, -4 }, { -39561, 10, -4 }, { -34436, 10, -4 }, { -8337, 10, -4 }, { 3054, 10, -4 }, { -7983, 10, -4 }, { 14807, 10, -4 }, { 15141, 10, -4 }, { 3758, 10, -4 }, { 27659, 10, -4 }, { 37514, 10, -4 }, { 39065, 10, -4 }, { 48533, 10, -4 }, { 606, 10, -3 }, { 58259, 10, -4 }, { 49283, 10, -4 }, { 68665, 10, -4 }, { 59688, 10, -4 }, { 6938, 10, -3 }, { -60117, 10, -4 }, { -40145, 10, -4 }, { -50113, 10, -4 }, { -33777, 10, -4 }, { -41513, 10, -4 }, { -67907, 10, -4 }, { -52995, 10, -4 }, { -64352, 10, -4 }, { -16748, 10, -4 }, { -40482, 10, -4 }, { 48364, 10, -4 }, { 12244, 10, -4 }, { 1632, 10, -3 }, { 5343, 10, -4 }, { -898, 10, -4 }, { 57937, 10, -4 }, { 41912, 10, -4 }, { 76185, 10, -4 }, { 60256, 10, -4 }, { 77476, 10, -4 } }, y { { 4638, 10, -4 }, { -6711, 10, -4 }, { 9335, 10, -4 }, { -11209, 10, -4 }, { 12251, 10, -4 }, { 19156, 10, -4 }, { 22017, 10, -4 }, { 1554, 10, -4 }, { 9292, 10, -4 }, { -38959, 10, -4 }, { -33598, 10, -4 }, { 2623, 10, -4 }, { -627, 10, -4 }, { 11772, 10, -4 }, { -5118, 10, -4 }, { 6518, 10, -4 }, { 16654, 10, -4 }, { -10636, 10, -4 }, { -2601, 10, -4 }, { -22809, 10, -4 }, { -677, 10, -3 }, { -18931, 10, -4 }, { -27004, 10, -4 }, { -23074, 10, -4 }, { -2359, 10, -4 }, { -13781, 10, -4 }, { 7353, 10, -4 }, { 9047, 10, -4 }, { 8562, 10, -4 }, { 15381, 10, -4 }, { 17738, 10, -4 }, { 24558, 10, -4 }, { 25736, 10, -4 }, { -6576, 10, -4 }, { 8054, 10, -4 }, { 21991, 10, -4 }, { -14738, 10, -4 }, { -2781, 10, -4 }, { 3155, 10, -4 }, { -7938, 10, -4 }, { 325, 10, -3 }, { -2923, 10, -3 }, { 25808, 10, -4 }, { -16873, 10, -4 }, { -40822, 10, -4 }, { 5495, 10, -4 }, { 19244, 10, -4 }, { 2691, 10, -4 }, { 2677, 10, -4 }, { 14616, 10, -4 }, { 18696, 10, -4 }, { 30777, 10, -4 }, { 32887, 10, -4 } }, z { { -3399, 10, -4 }, { 15042, 10, -4 }, { 14946, 10, -4 }, { 24415, 10, -4 }, { -13886, 10, -4 }, { -31594, 10, -4 }, { -21393, 10, -4 }, { 4201, 10, -4 }, { 16226, 10, -4 }, { -10637, 10, -4 }, { -16179, 10, -4 }, { 6892, 10, -4 }, { 15367, 10, -4 }, { -4831, 10, -4 }, { 6626, 10, -4 }, { -12264, 10, -4 }, { -21977, 10, -4 }, { 8969, 10, -4 }, { 9547, 10, -4 }, { 2153, 10, -4 }, { 3294, 10, -4 }, { -3509, 10, -4 }, { -4113, 10, -4 }, { -10026, 10, -4 }, { -1865, 10, -4 }, { -8746, 10, -4 }, { -333, 10, -4 }, { 30066, 10, -4 }, { -10292, 10, -4 }, { 11077, 10, -4 }, { -885, 10, -3 }, { 12519, 10, -4 }, { 2555, 10, -4 }, { 3296, 10, -4 }, { 21424, 10, -4 }, { -1208, 10, -4 }, { 1938, 10, -4 }, { -17749, 10, -4 }, { 21877, 10, -4 }, { 30526, 10, -4 }, { -1722, 10, -3 }, { 1811, 10, -4 }, { -38069, 10, -4 }, { -13372, 10, -4 }, { -14562, 10, -4 }, { 31456, 10, -4 }, { 33949, 10, -4 }, { 35634, 10, -4 }, { -19422, 10, -4 }, { 19034, 10, -4 }, { -16627, 10, -4 }, { 21405, 10, -4 }, { 3675, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002F12A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1152359, 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 { 96605, 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 17458628938421549504", "10165383 225 18341337764342666787", "10369192 42 18411426137081384581", "105312 117 18338792420625688214", "11135926 11 18131639976166880590", "11621639 307 17703231711043634336", "11720765 8 17252564800152789567", "11796584 16 13110954310433743055", "11991303 11 18337679736460543550", "12107698 1 17168708659994997349", "12293681 160 17704080607397970786", "12403259 415 18261399901274569038", "12422481 6 17894625989913922812", "12788726 201 16199883751608976635", "12969540 114 18273493498714702610", "13257819 101 18260823808895081102", "13402501 40 18187082858070643869", "13911987 19 18272937136798021394", "14117953 113 18342468071313969972", "14415360 78 18057877138104434520", "14739800 52 17168410593506907368", "14767858 380 17632580456969906072", "14840074 17 17275109422543762685", "15001296 14 15409742908952294089", "15183329 4 15769783450429072208", "15276724 80 17916319238192409425", "20715895 44 18272091638933362488", "21033648 144 18409731767930000767", "21033648 29 18113344097815891351", "21859007 373 18041552539148806430", "23559900 14 17315367933674111363", "24771293 8 18040153995156402573", "2838139 119 18115012096227203092", "392239 28 16226059915653487449", "44802255 64 18188781664456202254", "484985 159 11239728525728064839", "57527585 21 18120345732692133517", "58902169 19 16128385891290712760", "6697151 62 17830437402827914886", "9849439 229 16736899426268185181" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61456, 10, -2 }, { 1662, 10, -2 }, { 322, 10, -2 }, { 231, 10, -2 }, { 459, 10, -2 }, { 252, 10, -2 }, { 13, 10, -2 }, { -1487, 10, -2 }, { 18, 10, -1 }, { 306, 10, -2 }, { 143, 10, -2 }, { -301, 10, -2 }, { -12, 10, -1 }, { 314, 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 { 1350616, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3274, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 101, 78, 8, 73, 87, 120, 97, 94, 33, 62, 119, 29, 117, 47, 106, 92, 115, 109, 77, 112, 25, 80, 28, 2, 20, 66, 65, 114, 43, 105, 108, 34, 82, 99, 55, 70, 45, 56, 98, 39, 61, 123, 10, 42, 6, 16, 52, 37, 30, 67, 44, 17, 60, 63, 14, 102, 4, 118, 5, 3, 9, 69, 113, 116, 22, 74, 111, 110, 7, 46, 71, 31, 104, 103, 58, 32, 35, 81, 95, 41, 85, 15, 11, 107, 13, 53, 59, 38, 75, 68, 48, 19, 91, 27, 100, 86, 21, 88, 83, 26, 79, 51, 57, 76, 36, 90, 24, 64, 122, 40, 23, 96, 72, 93, 89, 54, 121, 49, 84, 50, 18, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.56", "10 -0.53", "11 -0.57", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.34", "17 0.66", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 0.09", "23 0.08", "24 0.47", "25 0.05", "26 -0.14", "27 0.03", "28 0.28", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "42 0.15", "43 0.5", "44 0.15", "45 0.45", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.65", "7 -0.57", "8 -0.16", "9 -0.36" } }, { 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 { 62, 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 { "19", "1 1 acceptor", "1 10 donor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 6 7 17 anion", "6 1 12 13 14 15 16 rings", "6 18 19 20 21 22 23 rings", "6 27 29 30 31 32 33 rings", "6 8 21 22 24 25 26 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }