PC-Compound ::= { id { id cid 40586385 }, 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 }, element { f, o, o, o, o, n, n, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 17, 26, 29, 27, 29, 20, 12, 15, 20, 16, 17, 45, 9, 10, 23, 30, 11, 30, 17, 18, 37, 14, 16, 38, 39, 21, 22, 40, 19, 41, 42, 43, 44, 46, 47, 48, 24, 25, 23, 49, 50, 51, 52, 53, 54, 55, 56, 26, 57, 28, 58, 27, 28, 59, 60, 61, 31, 32, 33, 34, 62, 35, 63, 36, 64, 36, 65 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 17, bottom 18, below 37, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -78786, 10, -4 }, { 7101, 10, -4 }, { 46029, 10, -4 }, { 651, 10, -2 }, { 4156, 10, -4 }, { 19135, 10, -4 }, { 10008, 10, -4 }, { -13637, 10, -4 }, { -22817, 10, -4 }, { -16212, 10, -4 }, { -27854, 10, -4 }, { 23366, 10, -4 }, { -13704, 10, -4 }, { -14346, 10, -4 }, { 27845, 10, -4 }, { 79, 10, -4 }, { 12765, 10, -4 }, { 25459, 10, -4 }, { 38013, 10, -4 }, { 7464, 10, -4 }, { -10151, 10, -4 }, { -28258, 10, -4 }, { -1129, 10, -4 }, { 36355, 10, -4 }, { 49139, 10, -4 }, { 45971, 10, -4 }, { 56861, 10, -4 }, { 58735, 10, -4 }, { 5818, 10, -3 }, { -3153, 10, -3 }, { -43704, 10, -4 }, { -52292, 10, -4 }, { -46971, 10, -4 }, { -64142, 10, -4 }, { -58822, 10, -4 }, { -67406, 10, -4 }, { 32707, 10, -4 }, { -2083, 10, -3 }, { -1707, 10, -3 }, { -7367, 10, -4 }, { 32798, 10, -4 }, { 216, 10, -2 }, { 3583, 10, -4 }, { -575, 10, -4 }, { 15121, 10, -4 }, { 16947, 10, -4 }, { 28701, 10, -4 }, { 33495, 10, -4 }, { -16151, 10, -4 }, { 403, 10, -4 }, { -11445, 10, -4 }, { -35637, 10, -4 }, { -31541, 10, -4 }, { -28245, 10, -4 }, { 4068, 10, -4 }, { -5114, 10, -4 }, { 27841, 10, -4 }, { 50516, 10, -4 }, { 6734, 10, -3 }, { 6487, 10, -3 }, { 557, 10, -2 }, { -50021, 10, -4 }, { -40492, 10, -4 }, { -70831, 10, -4 }, { -61361, 10, -4 } }, y { { -24986, 10, -4 }, { 36125, 10, -4 }, { -36487, 10, -4 }, { -3185, 10, -3 }, { -515, 10, -3 }, { 11297, 10, -4 }, { 37279, 10, -4 }, { -2313, 10, -4 }, { -1993, 10, -4 }, { -10563, 10, -4 }, { -16151, 10, -4 }, { 21473, 10, -4 }, { 41381, 10, -4 }, { 31737, 10, -4 }, { 9172, 10, -4 }, { 4734, 10, -3 }, { 32406, 10, -4 }, { 15748, 10, -4 }, { -1589, 10, -4 }, { 3414, 10, -4 }, { 39093, 10, -4 }, { 25673, 10, -4 }, { 6113, 10, -4 }, { -1418, 10, -3 }, { 1114, 10, -4 }, { -23737, 10, -4 }, { -2109, 10, -3 }, { -8742, 10, -4 }, { -41566, 10, -4 }, { -10826, 10, -4 }, { -14474, 10, -4 }, { -23792, 10, -4 }, { -8703, 10, -4 }, { -27344, 10, -4 }, { -12255, 10, -4 }, { -21575, 10, -4 }, { 26095, 10, -4 }, { 49589, 10, -4 }, { 3598, 10, -3 }, { 23442, 10, -4 }, { 18544, 10, -4 }, { 6465, 10, -4 }, { 53456, 10, -4 }, { 53939, 10, -4 }, { 33568, 10, -4 }, { 16706, 10, -4 }, { 5288, 10, -4 }, { 21389, 10, -4 }, { 48119, 10, -4 }, { 4196, 10, -3 }, { 3264, 10, -3 }, { 33384, 10, -4 }, { 20712, 10, -4 }, { 18266, 10, -4 }, { 3265, 10, -4 }, { 1622, 10, -3 }, { -16455, 10, -4 }, { 10935, 10, -4 }, { -669, 10, -3 }, { -44834, 10, -4 }, { -50222, 10, -4 }, { -28459, 10, -4 }, { -1483, 10, -4 }, { -34599, 10, -4 }, { -7781, 10, -4 } }, z { { -14502, 10, -4 }, { 21826, 10, -4 }, { -1496, 10, -3 }, { -976, 10, -4 }, { -5011, 10, -4 }, { 2171, 10, -4 }, { -1179, 10, -4 }, { 16011, 10, -4 }, { 6248, 10, -4 }, { 26255, 10, -4 }, { 23187, 10, -4 }, { 11426, 10, -4 }, { -6483, 10, -4 }, { -18495, 10, -4 }, { -9444, 10, -4 }, { -3716, 10, -4 }, { 1157, 10, -3 }, { 25359, 10, -4 }, { -6946, 10, -4 }, { 3236, 10, -4 }, { -31253, 10, -4 }, { -20382, 10, -4 }, { 15499, 10, -4 }, { -12765, 10, -4 }, { 1213, 10, -4 }, { -10199, 10, -4 }, { -2214, 10, -4 }, { 3649, 10, -4 }, { -9079, 10, -4 }, { 11188, 10, -4 }, { 457, 10, -3 }, { 104, 10, -2 }, { -7703, 10, -4 }, { 3959, 10, -4 }, { -14146, 10, -4 }, { -8315, 10, -4 }, { 8028, 10, -4 }, { -7994, 10, -4 }, { 2463, 10, -4 }, { -16825, 10, -4 }, { -12263, 10, -4 }, { -18052, 10, -4 }, { -1208, 10, -3 }, { 501, 10, -3 }, { -9124, 10, -4 }, { 32142, 10, -4 }, { 25134, 10, -4 }, { 3027, 10, -3 }, { -32832, 10, -4 }, { -30982, 10, -4 }, { -40014, 10, -4 }, { -22842, 10, -4 }, { -11203, 10, -4 }, { -28444, 10, -4 }, { 24621, 10, -4 }, { 15771, 10, -4 }, { -1909, 10, -3 }, { 5648, 10, -4 }, { 9914, 10, -4 }, { -17122, 10, -4 }, { -2829, 10, -4 }, { 19953, 10, -4 }, { -12582, 10, -4 }, { 8492, 10, -4 }, { -23711, 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 "026B4C9100000055" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 849443, 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 { 55977, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value slist { "11093857 51 17622713228911319653", "11135609 149 18261408735879618669", "117089 54 18410857667957708437", "11828532 37 17631168568440150387", "11991303 11 17697018607210564844", "12293681 25 18190482595658764104", "12977781 61 18190483712571612640", "131258 38 16951416412072367990", "13782708 43 18409449197789357783", "15183329 4 17275388707066189931", "15320294 125 16732986397549677935", "15419009 47 18263640831206711521", "15629462 23 17970636405299852657", "16067689 391 18193007125890484215", "16993438 75 18120657099986388182", "18365409 1 17983854772279789965", "19301676 85 16680901775243017998", "19311894 1 18267021846252036777", "19315092 285 17458339767401833946", "19319366 153 16749029705948528544", "21133410 58 18337678507852438271", "23559900 14 18127408952391216211", "244849 19 18116739424314616256", "4015057 19 18337942390647684691", "4066623 53 18131358492135959868", "437795 70 18273218629529828341", "508180 173 17775290444175646845", "513532 50 18199198286602469466" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68023, 10, -2 }, { 1605, 10, -2 }, { 63, 10, -1 }, { 236, 10, -2 }, { 93, 10, -1 }, { 513, 10, -2 }, { -31, 10, -2 }, { -2679, 10, -2 }, { 544, 10, -2 }, { -157, 10, -2 }, { 247, 10, -2 }, { 101, 10, -2 }, { 142, 10, -2 }, { 367, 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 { 145148, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3796, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 85, 3, 115, 192, 169, 75, 158, 71, 40, 190, 97, 51, 196, 27, 193, 180, 200, 179, 182, 50, 37, 167, 76, 16, 42, 99, 70, 178, 24, 104, 21, 48, 139, 90, 10, 46, 165, 189, 201, 160, 113, 122, 150, 105, 44, 131, 177, 84, 65, 111, 166, 157, 185, 93, 124, 163, 89, 35, 59, 31, 144, 110, 134, 107, 4, 155, 199, 19, 197, 175, 174, 188, 86, 94, 114, 154, 147, 126, 82, 153, 69, 54, 45, 121, 149, 118, 137, 103, 1, 151, 15, 143, 172, 80, 140, 66, 138, 32, 81, 162, 92, 64, 194, 127, 132, 74, 95, 23, 49, 61, 187, 173, 102, 168, 120, 91, 36, 106, 53, 79, 28, 141, 5, 198, 145, 87, 123, 159, 164, 67, 11, 117, 63, 6, 116, 148, 57, 170, 100, 195, 78, 72, 55, 156, 83, 171, 133, 186, 13, 47, 34, 17, 8, 128, 60, 130, 77, 33, 43, 30, 119, 129, 96, 109, 29, 108, 41, 176, 18, 39, 142, 191, 9, 184, 136, 25, 152, 20, 58, 68, 183, 22, 14, 26, 73, 12, 101, 52, 88, 2, 125, 181, 146, 112, 56, 38, 7, 161, 98, 135, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "39", "1 -0.19", "10 -0.42", "11 -0.23", "12 0.36", "15 0.44", "16 0.3", "17 0.57", "19 -0.14", "2 -0.57", "20 0.57", "23 0.32", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.56", "3 -0.36", "30 0.46", "31 0.05", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.19", "4 -0.36", "45 0.37", "5 -0.57", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.73", "8 0.58", "9 -0.71" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 126, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 14 21 22 hydrophobe", "3 9 11 30 cation", "5 3 4 26 27 29 rings", "5 8 9 10 11 30 rings", "6 19 24 25 26 27 28 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }