PC-Compounds ::= { { id { id cid 653662 }, 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 }, element { s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 4, 5, 6, 15, 20, 26, 8, 14, 12, 13, 14, 17, 17, 10, 11, 14, 27, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 16, 36, 37, 18, 19, 20, 21, 38, 22, 39, 24, 23, 40, 23, 41, 42, 25, 43, 26, 44, 45 }, order { double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -30443, 10, -4 }, { 61636, 10, -4 }, { 32379, 10, -4 }, { -33662, 10, -4 }, { -33279, 10, -4 }, { -13944, 10, -4 }, { 35198, 10, -4 }, { 46215, 10, -4 }, { 11589, 10, -4 }, { 5789, 10, -4 }, { 6187, 10, -4 }, { -9467, 10, -4 }, { -9076, 10, -4 }, { 26791, 10, -4 }, { -37898, 10, -4 }, { -52757, 10, -4 }, { 47075, 10, -4 }, { -59801, 10, -4 }, { -59433, 10, -4 }, { 60046, 10, -4 }, { -7364, 10, -3 }, { -73272, 10, -4 }, { -80375, 10, -4 }, { 72305, 10, -4 }, { 83114, 10, -4 }, { 78726, 10, -4 }, { 8086, 10, -4 }, { 9077, 10, -4 }, { 963, 10, -3 }, { 10052, 10, -4 }, { 9758, 10, -4 }, { -13147, 10, -4 }, { -13233, 10, -4 }, { -13002, 10, -4 }, { -12378, 10, -4 }, { -34852, 10, -4 }, { -34768, 10, -4 }, { -5467, 10, -3 }, { -54017, 10, -4 }, { -79171, 10, -4 }, { -78518, 10, -4 }, { -91149, 10, -4 }, { 7366, 10, -3 }, { 93577, 10, -4 }, { 84738, 10, -4 } }, y { { -10197, 10, -4 }, { -18479, 10, -4 }, { 21063, 10, -4 }, { -14597, 10, -4 }, { -18356, 10, -4 }, { -557, 10, -3 }, { -1141, 10, -4 }, { 18885, 10, -4 }, { 8378, 10, -4 }, { 1123, 10, -4 }, { 2116, 10, -4 }, { 833, 10, -4 }, { 1809, 10, -4 }, { 8764, 10, -4 }, { 5703, 10, -4 }, { 3832, 10, -4 }, { 5558, 10, -4 }, { 4763, 10, -4 }, { 1168, 10, -4 }, { -1429, 10, -4 }, { 3015, 10, -4 }, { -579, 10, -4 }, { 344, 10, -4 }, { 4866, 10, -4 }, { -4413, 10, -4 }, { -17456, 10, -4 }, { 18796, 10, -4 }, { 6071, 10, -4 }, { -9158, 10, -4 }, { -8107, 10, -4 }, { 7771, 10, -4 }, { -4848, 10, -4 }, { 11089, 10, -4 }, { 12032, 10, -4 }, { -322, 10, -3 }, { 12507, 10, -4 }, { 9825, 10, -4 }, { 6843, 10, -4 }, { 425, 10, -4 }, { 3734, 10, -4 }, { -2659, 10, -4 }, { -1017, 10, -4 }, { 15603, 10, -4 }, { -1662, 10, -4 }, { -26435, 10, -4 } }, z { { 1488, 10, -4 }, { 37, 10, -3 }, { -744, 10, -4 }, { 1488, 10, -3 }, { -10107, 10, -4 }, { 1046, 10, -4 }, { 97, 10, -4 }, { -875, 10, -4 }, { 92, 10, -4 }, { -12164, 10, -4 }, { 13059, 10, -4 }, { -11672, 10, -4 }, { 13071, 10, -4 }, { -163, 10, -4 }, { -1017, 10, -4 }, { -963, 10, -4 }, { -362, 10, -4 }, { 11005, 10, -4 }, { -12883, 10, -4 }, { -292, 10, -4 }, { 11056, 10, -4 }, { -12833, 10, -4 }, { -862, 10, -4 }, { -74, 10, -3 }, { -54, 10, -3 }, { 55, 10, -4 }, { -262, 10, -4 }, { -21384, 10, -4 }, { -12554, 10, -4 }, { 14134, 10, -4 }, { 21752, 10, -4 }, { -20273, 10, -4 }, { -12354, 10, -4 }, { 13118, 10, -4 }, { 22213, 10, -4 }, { 6974, 10, -4 }, { -10635, 10, -4 }, { 20354, 10, -4 }, { -22273, 10, -4 }, { 20375, 10, -4 }, { -22113, 10, -4 }, { -823, 10, -4 }, { -1192, 10, -4 }, { -818, 10, -4 }, { 32, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009F95E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 355504, 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 { 3554, 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 { "10 15 12535621675089599470", "10050765 1 16054885827510336908", "10299344 5 18201718448625633895", "10319688 140 17750505175357823162", "10670039 82 18334852780486019825", "10674148 151 16950280715841293736", "10930396 42 15410313474595258402", "11135609 127 16878236372246544364", "11135926 11 16128651921543655765", "11315181 36 18343586274179832577", "11408170 108 17488753272849467870", "11719270 70 17132117935778463838", "12236239 1 17989487446648369380", "12592606 108 18342736325521234086", "13533116 47 17988924427875692746", "13685833 64 18333452024162055822", "13885169 127 18409448063775300173", "13914758 101 17988648462655902569", "14068700 675 16988844995058369593", "14251764 18 18131913753992088284", "14251764 46 18410575080378667627", "14856354 85 14129066919900964363", "15119646 104 17989209205165296094", "15131766 46 17056940082513588176", "15183329 4 18335978709702616506", "15198563 99 17386562458012268444", "15301273 46 17095240315207693796", "15419008 47 17603578625631978109", "15461852 350 15697998569639677172", "15510794 2 17894352202923299586", "15728490 51 8718536221339322233", "15840311 113 17895196657697085549", "15849732 13 17022904557918938527", "16120349 18 18272645793052646584", "18335252 98 9511463333634354749", "19301679 30 17774165566491814422", "20105231 36 16732988613072053939", "20554085 129 14620509000475183078", "21095086 128 18333731334486117323", "21150785 3 11458425743404873678", "21267235 1 17095528396187205021", "21315759 40 18131632300991595029", "21521721 280 9511460030635699396", "22224240 67 11383829368397289276", "23198884 109 18131632309950658313", "23559900 14 18335419127457515440", "246663 6 17022907843368310256", "249057 25 18131083635598857800", "249057 3 18335702766939136654", "2835820 82 18195247720562371878", "2838139 119 18273495685270294369", "28498 318 18408322164353565982", "3009799 131 14692573212904297435", "328311 84 18040157318331675587", "335352 9 18411139147577545654", "3545911 37 17748825224605504625", "4073 2 18042127716605314946", "4625314 4 9367344834164977104", "5085150 59 16630521856073157399", "5381727 24 18411982473740101475", "559249 180 18131067168910223735", "5719381 82 15625929998704207879", "5758199 1 11458424630660678077", "59682541 35 11167931481201059127", "59755656 215 17676483921764942346", "59755656 520 18186515540863430587", "6394761 36 18408042900847136926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51022, 10, -2 }, { 2662, 10, -2 }, { 147, 10, -2 }, { 118, 10, -2 }, { 702, 10, -2 }, { 17, 10, -2 }, { -6, 10, -2 }, { 43, 10, -1 }, { 96, 10, -2 }, { 221, 10, -2 }, { 0, 10, 0 }, { -188, 10, -2 }, { 9, 10, -2 }, { -31, 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 { 1070542, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2889, 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, 26, 145, 105, 16, 72, 156, 69, 193, 126, 129, 4, 125, 83, 128, 155, 42, 85, 23, 6, 142, 54, 130, 68, 137, 57, 153, 44, 38, 143, 164, 30, 100, 183, 165, 133, 12, 36, 122, 127, 62, 167, 73, 78, 154, 48, 115, 160, 56, 152, 15, 89, 98, 101, 50, 87, 185, 121, 82, 150, 37, 173, 123, 24, 31, 158, 17, 64, 49, 132, 182, 39, 43, 138, 79, 104, 166, 118, 65, 169, 124, 60, 134, 112, 32, 14, 63, 109, 95, 170, 59, 11, 34, 13, 151, 52, 141, 84, 162, 120, 9, 131, 58, 75, 96, 147, 149, 61, 21, 148, 29, 67, 187, 107, 102, 77, 27, 86, 55, 171, 19, 53, 157, 92, 114, 94, 111, 18, 190, 74, 117, 99, 178, 91, 47, 146, 20, 103, 41, 168, 5, 172, 81, 80, 35, 97, 188, 186, 180, 93, 71, 106, 161, 139, 116, 189, 28, 70, 40, 181, 25, 176, 192, 45, 2, 33, 163, 22, 191, 90, 135, 108, 184, 110, 46, 177, 3, 51, 10, 136, 119, 179, 159, 175, 88, 144, 140, 113, 174, 66, 7, 76, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.33", "12 0.36", "13 0.36", "14 0.3", "15 0.25", "16 -0.14", "17 0.52", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.04", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.11", "3 -0.02", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.65", "6 -0.85", "7 -0.57", "8 -0.41", "9 0.18" } }, { 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 { "7", "1 4 acceptor", "1 5 acceptor", "3 7 8 17 cation", "5 2 20 24 25 26 rings", "5 3 7 8 14 17 rings", "6 16 18 19 21 22 23 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }