PC-Compound ::= { id { id cid 53377432 }, 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 }, element { o, 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, 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, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34 }, aid2 { 22, 23, 21, 25, 31, 34, 32, 34, 15, 18, 25, 12, 21, 50, 9, 10, 26, 27, 11, 27, 13, 14, 35, 16, 36, 37, 17, 38, 39, 19, 20, 40, 17, 43, 44, 41, 42, 21, 24, 45, 22, 48, 49, 23, 46, 47, 51, 52, 53, 54, 55, 56, 57, 26, 58, 59, 28, 29, 30, 31, 60, 33, 61, 32, 33, 62, 63, 64 }, order { single, single, double, double, single, single, single, single, 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, 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, single } }, stereo { tetrahedral { center 18, above 6, top 21, bottom 24, below 45, 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 }, conformers { { x { { 45115, 10, -4 }, { 51128, 10, -4 }, { 11789, 10, -4 }, { -60255, 10, -4 }, { -78058, 10, -4 }, { 29142, 10, -4 }, { 29941, 10, -4 }, { -8135, 10, -4 }, { -17502, 10, -4 }, { -12145, 10, -4 }, { -25021, 10, -4 }, { 32465, 10, -4 }, { 23531, 10, -4 }, { 28708, 10, -4 }, { 38908, 10, -4 }, { 10368, 10, -4 }, { 13624, 10, -4 }, { 34234, 10, -4 }, { 40211, 10, -4 }, { 35386, 10, -4 }, { 39622, 10, -4 }, { 49557, 10, -4 }, { 44988, 10, -4 }, { 45033, 10, -4 }, { 15748, 10, -4 }, { 6098, 10, -4 }, { -27909, 10, -4 }, { -41009, 10, -4 }, { -43349, 10, -4 }, { -51398, 10, -4 }, { -56122, 10, -4 }, { -66288, 10, -4 }, { -64243, 10, -4 }, { -74162, 10, -4 }, { 4305, 10, -3 }, { 27957, 10, -4 }, { 22049, 10, -4 }, { 31465, 10, -4 }, { 33673, 10, -4 }, { 48784, 10, -4 }, { 10511, 10, -4 }, { 8312, 10, -4 }, { 3055, 10, -4 }, { 6003, 10, -4 }, { 2627, 10, -3 }, { 3577, 10, -3 }, { 25271, 10, -4 }, { 30593, 10, -4 }, { 43961, 10, -4 }, { 20549, 10, -4 }, { 49708, 10, -4 }, { 59838, 10, -4 }, { 55168, 10, -4 }, { 41817, 10, -4 }, { 54214, 10, -4 }, { 479, 10, -2 }, { 41377, 10, -4 }, { 8802, 10, -4 }, { 5684, 10, -4 }, { -356, 10, -2 }, { -49712, 10, -4 }, { -72281, 10, -4 }, { -76097, 10, -4 }, { -80292, 10, -4 } }, y { { 26776, 10, -4 }, { -1649, 10, -3 }, { 19636, 10, -4 }, { -20138, 10, -4 }, { -3895, 10, -4 }, { 869, 10, -3 }, { -19357, 10, -4 }, { 12423, 10, -4 }, { 4011, 10, -4 }, { 24991, 10, -4 }, { 25039, 10, -4 }, { -32061, 10, -4 }, { -34224, 10, -4 }, { -43713, 10, -4 }, { 12712, 10, -4 }, { -39521, 10, -4 }, { -4523, 10, -3 }, { 356, 10, -4 }, { 2794, 10, -3 }, { 7162, 10, -4 }, { -12546, 10, -4 }, { 32106, 10, -4 }, { 12502, 10, -4 }, { 7584, 10, -4 }, { 12693, 10, -4 }, { 8008, 10, -4 }, { 1237, 10, -3 }, { 8497, 10, -4 }, { -4648, 10, -4 }, { 17972, 10, -4 }, { -7905, 10, -4 }, { 1369, 10, -4 }, { 14413, 10, -4 }, { -17521, 10, -4 }, { -32516, 10, -4 }, { -41872, 10, -4 }, { -25185, 10, -4 }, { -42173, 10, -4 }, { -52854, 10, -4 }, { 8683, 10, -4 }, { -55682, 10, -4 }, { -39523, 10, -4 }, { -31411, 10, -4 }, { -47095, 10, -4 }, { -2426, 10, -4 }, { -3771, 10, -4 }, { 9925, 10, -4 }, { 32833, 10, -4 }, { 31807, 10, -4 }, { -15526, 10, -4 }, { 43016, 10, -4 }, { 28814, 10, -4 }, { 8764, 10, -4 }, { 9204, 10, -4 }, { 9382, 10, -4 }, { 1665, 10, -4 }, { 17268, 10, -4 }, { 12214, 10, -4 }, { -2913, 10, -4 }, { -12244, 10, -4 }, { 28238, 10, -4 }, { 21686, 10, -4 }, { -19721, 10, -4 }, { -24196, 10, -4 } }, z { { 28198, 10, -4 }, { -12616, 10, -4 }, { 4857, 10, -4 }, { 883, 10, -3 }, { 895, 10, -3 }, { -5948, 10, -4 }, { -3593, 10, -4 }, { -12964, 10, -4 }, { -8361, 10, -4 }, { -15328, 10, -4 }, { -12106, 10, -4 }, { 2747, 10, -4 }, { 14904, 10, -4 }, { -6319, 10, -4 }, { 3864, 10, -4 }, { 9239, 10, -4 }, { -4564, 10, -4 }, { -1688, 10, -3 }, { 444, 10, -3 }, { 17669, 10, -4 }, { -10841, 10, -4 }, { 15724, 10, -4 }, { 28222, 10, -4 }, { -24781, 10, -4 }, { -4547, 10, -4 }, { -15339, 10, -4 }, { -7986, 10, -4 }, { -3659, 10, -4 }, { 451, 10, -4 }, { -3591, 10, -4 }, { 4528, 10, -4 }, { 4595, 10, -4 }, { 588, 10, -4 }, { 11618, 10, -4 }, { 5525, 10, -4 }, { 21407, 10, -4 }, { 20895, 10, -4 }, { -16799, 10, -4 }, { -2834, 10, -4 }, { 1348, 10, -4 }, { -5503, 10, -4 }, { -12272, 10, -4 }, { 8286, 10, -4 }, { 15831, 10, -4 }, { -23821, 10, -4 }, { 17702, 10, -4 }, { 20771, 10, -4 }, { 621, 10, -3 }, { -5108, 10, -4 }, { -3107, 10, -4 }, { 16613, 10, -4 }, { 13806, 10, -4 }, { 26605, 10, -4 }, { 38168, 10, -4 }, { -19104, 10, -4 }, { -33551, 10, -4 }, { -28368, 10, -4 }, { -25072, 10, -4 }, { -15771, 10, -4 }, { 541, 10, -4 }, { -6765, 10, -4 }, { 656, 10, -4 }, { 2218, 10, -3 }, { 5453, 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 "032E799800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 783233, 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 { 61055, 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 { "10169797 241 18409165481109068746", "10316853 100 18334299772986113458", "11070050 100 18129928087980501328", "11443803 9 17460049568560785460", "117089 54 17624145901120812686", "1200032 147 16773512291488730008", "12342043 65 18269844120606037836", "12925494 130 18122339078690911737", "13150687 139 17532965838177034054", "13533116 47 18338802204534736653", "1361 2 18114755926775475887", "14400156 147 17905900180356080182", "15183329 4 16153710946965844337", "15347590 135 18201433731096873889", "15419008 42 17678996250653918751", "15475509 35 18339364071797833230", "17909252 39 18266741285865217266", "19301679 30 18113340787350836329", "1979834 28 18334856134248069555", "21133410 38 18129369549080617647", "21716022 299 17978816531803593566", "22149856 69 18335718143623936601", "23081809 10 15574429917272775061", "23559900 14 18115587015721579221", "3004659 81 17386013892267843189", "3178227 256 17846786183202118102", "437795 51 18272653446462094404", "5104073 3 18272091544280889433", "5776283 40 18191044459396559492", "653340 110 18052530264608800934", "86090 222 18334300867828117515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64047, 10, -2 }, { 1773, 10, -2 }, { 514, 10, -2 }, { 207, 10, -2 }, { 3717, 10, -2 }, { 617, 10, -2 }, { 65, 10, -2 }, { -152, 10, -2 }, { 598, 10, -2 }, { -678, 10, -2 }, { 111, 10, -2 }, { -365, 10, -2 }, { -112, 10, -2 }, { 379, 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 { 1374197, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3527, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 77, 182, 128, 75, 230, 35, 49, 212, 83, 87, 112, 92, 123, 109, 227, 91, 245, 10, 13, 172, 80, 125, 72, 186, 89, 168, 34, 73, 18, 166, 126, 33, 165, 209, 220, 199, 179, 28, 157, 148, 117, 239, 190, 219, 58, 23, 30, 111, 99, 88, 54, 59, 84, 195, 241, 68, 140, 26, 51, 25, 105, 118, 97, 2, 143, 180, 116, 57, 115, 22, 203, 238, 204, 19, 104, 110, 162, 200, 15, 211, 194, 222, 119, 100, 101, 228, 185, 90, 94, 62, 42, 156, 132, 151, 38, 56, 79, 3, 86, 192, 202, 47, 95, 217, 187, 170, 207, 61, 70, 213, 93, 149, 66, 14, 98, 236, 225, 39, 139, 181, 240, 193, 226, 158, 65, 232, 191, 106, 178, 160, 63, 145, 107, 188, 31, 184, 81, 164, 64, 216, 138, 237, 154, 82, 218, 221, 229, 153, 60, 171, 146, 150, 120, 141, 7, 78, 71, 113, 169, 108, 177, 44, 45, 17, 167, 67, 32, 43, 40, 69, 55, 175, 142, 24, 50, 163, 136, 243, 74, 130, 244, 20, 114, 36, 6, 52, 131, 48, 214, 4, 122, 37, 137, 234, 231, 205, 155, 242, 159, 12, 5, 144, 85, 173, 201, 27, 76, 46, 189, 233, 102, 135, 176, 96, 127, 198, 129, 8, 183, 223, 133, 9, 134, 224, 174, 103, 161, 16, 196, 215, 53, 206, 208, 197, 210, 121, 11, 21, 124, 29, 147, 235, 41, 152 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.56", "10 -0.42", "11 -0.23", "12 0.3", "15 0.3", "18 0.36", "2 -0.57", "21 0.57", "22 0.28", "23 0.28", "25 0.57", "26 0.32", "27 0.46", "28 0.05", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.08", "33 -0.15", "34 0.56", "4 -0.36", "5 -0.36", "50 0.37", "6 -0.66", "60 0.15", "61 0.15", "62 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 "2012.05.21" }, value fval { 118, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 9 11 27 cation", "5 12 13 14 16 17 rings", "5 4 5 31 32 34 rings", "5 8 9 10 11 27 rings", "6 1 15 19 20 22 23 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 34, 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 } }