PC-Compounds ::= { { id { id cid 3241723 }, 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 { cl, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 24, 9, 12, 15, 21, 16, 7, 19, 20, 8, 16, 33, 10, 11, 13, 14, 15, 17, 13, 27, 14, 28, 16, 18, 29, 30, 31, 32, 18, 34, 35, 36, 37, 38, 39, 40, 41, 22, 23, 24, 42, 25, 43, 26, 26, 44, 45 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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 { { -71663, 10, -4 }, { -7169, 10, -4 }, { -36168, 10, -4 }, { 23152, 10, -4 }, { 68528, 10, -4 }, { 18299, 10, -4 }, { 55867, 10, -4 }, { 30826, 10, -4 }, { -19506, 10, -4 }, { 44624, 10, -4 }, { 54588, 10, -4 }, { 779, 10, -4 }, { 32103, 10, -4 }, { 42068, 10, -4 }, { -30368, 10, -4 }, { 14977, 10, -4 }, { -19046, 10, -4 }, { -5559, 10, -4 }, { 69674, 10, -4 }, { 80549, 10, -4 }, { -46873, 10, -4 }, { -53054, 10, -4 }, { -51523, 10, -4 }, { -63979, 10, -4 }, { -62448, 10, -4 }, { -68676, 10, -4 }, { 45287, 10, -4 }, { 63129, 10, -4 }, { 23428, 10, -4 }, { 41963, 10, -4 }, { -26249, 10, -4 }, { -37769, 10, -4 }, { 1062, 10, -3 }, { -27375, 10, -4 }, { -1372, 10, -4 }, { 79823, 10, -4 }, { 62936, 10, -4 }, { 67463, 10, -4 }, { 83457, 10, -4 }, { 88948, 10, -4 }, { 792, 10, -2 }, { -4932, 10, -3 }, { -47178, 10, -4 }, { -66108, 10, -4 }, { -77178, 10, -4 } }, y { { 27675, 10, -4 }, { -13832, 10, -4 }, { -4169, 10, -4 }, { -28143, 10, -4 }, { 17945, 10, -4 }, { -6708, 10, -4 }, { 11732, 10, -4 }, { -564, 10, -4 }, { -19499, 10, -4 }, { 18863, 10, -4 }, { -1547, 10, -4 }, { -23457, 10, -4 }, { 12716, 10, -4 }, { -7696, 10, -4 }, { -10954, 10, -4 }, { -1989, 10, -3 }, { -32518, 10, -4 }, { -3501, 10, -3 }, { 32242, 10, -4 }, { 10137, 10, -4 }, { 3908, 10, -4 }, { 1084, 10, -3 }, { 5139, 10, -4 }, { 19075, 10, -4 }, { 13373, 10, -4 }, { 20342, 10, -4 }, { 29175, 10, -4 }, { -7332, 10, -4 }, { 18383, 10, -4 }, { -17971, 10, -4 }, { -3752, 10, -4 }, { -17422, 10, -4 }, { -849, 10, -4 }, { -39374, 10, -4 }, { -44184, 10, -4 }, { 34978, 10, -4 }, { 35693, 10, -4 }, { 37706, 10, -4 }, { 4892, 10, -4 }, { 16535, 10, -4 }, { 2828, 10, -4 }, { 9787, 10, -4 }, { 84, 10, -4 }, { 14376, 10, -4 }, { 26725, 10, -4 } }, z { { 2007, 10, -3 }, { -3294, 10, -4 }, { 2306, 10, -4 }, { 7126, 10, -4 }, { -297, 10, -4 }, { -619, 10, -4 }, { -378, 10, -4 }, { -55, 10, -3 }, { -385, 10, -3 }, { -4538, 10, -4 }, { 3695, 10, -4 }, { 1476, 10, -4 }, { -4623, 10, -4 }, { 3609, 10, -4 }, { -8853, 10, -4 }, { 3107, 10, -4 }, { 566, 10, -4 }, { 4061, 10, -4 }, { 1796, 10, -4 }, { -2445, 10, -4 }, { -352, 10, -4 }, { 10014, 10, -4 }, { -13414, 10, -4 }, { 7297, 10, -4 }, { -16132, 10, -4 }, { -5777, 10, -4 }, { -7887, 10, -4 }, { 7103, 10, -4 }, { -7911, 10, -4 }, { 6939, 10, -4 }, { -16033, 10, -4 }, { -13733, 10, -4 }, { -3839, 10, -4 }, { 1198, 10, -4 }, { 7939, 10, -4 }, { 4891, 10, -4 }, { 9721, 10, -4 }, { -7432, 10, -4 }, { 6717, 10, -4 }, { -5379, 10, -4 }, { -10497, 10, -4 }, { 20171, 10, -4 }, { -21964, 10, -4 }, { -2631, 10, -3 }, { -8044, 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 "003176FB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 83738, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40597, 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 17894632543870212723", "10050765 1 18408882944875022299", "100830 2 17628370272740657025", "10622 236 11815079763082469252", "10669705 176 18413106186269206039", "10675989 125 18340491054580292410", "10930396 42 16732702749794372117", "11135609 201 18411986858590416307", "11273773 42 18201999911804360013", "11475781 23 18272940453457234140", "1200032 147 18334018272070326890", "12061779 8 17272592538161095969", "12107183 9 18261941961172162482", "12390115 104 18409174333163116807", "12677640 9 18193559093880924295", "13248334 5 18050003299025792035", "13540713 4 18339381706871383751", "13540713 5 18264183916209187475", "1361 87 12751228242779600741", "13782708 43 10953725717247967516", "13885169 86 18335424586160514357", "14150022 121 18190753110364264923", "14251764 75 18411985728618189779", "14257110 125 18410291419764854279", "14344974 204 8069763892096872976", "14394314 77 18412267225023245145", "14765038 42 18411985749882393613", "14931854 50 17989488493792663073", "15183329 4 18272083898790702945", "15350500 55 17604418614519827845", "15439362 3 18342178839331144670", "15475509 35 15720514218403572074", "15685185 35 18343026618561987841", "1577012 14 18411695487054240623", "15778101 99 18336828684073769414", "15803439 3 16559031609881993006", "15980000 95 17618784657271092002", "16126227 98 18411984693488762955", "16992752 21 17774711057830361575", "17899979 129 18201727197717155054", "19438510 23 18261112980226437267", "20621476 66 18408604790460607204", "20691028 202 18411134770521165232", "20715895 44 18411418410624999634", "20775438 99 9653847821688809733", "21033648 144 18260259721324251583", "21033650 10 15267071311541748003", "21298829 104 18412546496296286097", "21307412 95 12031493386342008861", "21315759 148 13551733125321537738", "21585482 111 18263363582140768877", "21756936 100 18341330084809844279", "21774942 28 17775006743825615272", "22864921 47 10879445941660334876", "23622692 118 9655580712011981058", "25269216 80 16773786018903569357", "270888 7 18410572881587676615", "2748736 6 18411692180166845097", "2838139 119 18131066077740071325", "393628 194 18341618114060116425", "397830 11 17968392169397959867", "445580 204 18131351899292614601", "474113 269 16056327112511237550", "5104073 3 17894903075286773234", "5385378 56 18259982652910237098", "543368 44 18271805688906664765", "5470011 282 12751230437090949432", "57634706 229 18337403711396093123", "5911458 16 18131074784367326481", "59682541 52 17131560436027816846", "6201320 221 14763523504835126132", "6327066 14 18409724063106532743", "6328613 192 18412261778925040128", "636775 72 18123465244780316392", "6712543 237 15213014930331516737", "7970288 3 9223225243863972941" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50937, 10, -2 }, { 2332, 10, -2 }, { 405, 10, -2 }, { 113, 10, -2 }, { 481, 10, -2 }, { 182, 10, -2 }, { -7, 10, -2 }, { -2864, 10, -2 }, { -99, 10, -2 }, { -24, 10, -2 }, { -94, 10, -2 }, { -262, 10, -2 }, { -62, 10, -2 }, { -181, 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 { 1089232, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2841, 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 { 2, 12, 224, 189, 127, 164, 230, 118, 74, 245, 178, 262, 238, 58, 222, 63, 94, 174, 46, 132, 80, 253, 148, 213, 265, 246, 216, 70, 170, 145, 117, 59, 43, 269, 261, 120, 15, 60, 34, 169, 226, 131, 235, 161, 212, 112, 13, 225, 171, 144, 237, 10, 147, 270, 75, 89, 198, 134, 271, 71, 218, 23, 201, 206, 247, 211, 210, 158, 126, 100, 87, 152, 135, 180, 26, 221, 38, 48, 116, 203, 157, 188, 220, 35, 184, 156, 99, 168, 239, 90, 114, 77, 243, 166, 65, 137, 249, 4, 257, 62, 190, 214, 96, 78, 107, 21, 242, 119, 185, 141, 27, 268, 44, 194, 83, 30, 51, 110, 82, 140, 151, 149, 244, 207, 199, 121, 76, 159, 229, 55, 130, 256, 124, 73, 81, 228, 204, 16, 61, 72, 53, 240, 260, 255, 195, 208, 172, 154, 232, 11, 29, 167, 217, 128, 54, 266, 173, 182, 91, 250, 264, 209, 259, 39, 113, 136, 7, 150, 56, 191, 258, 163, 263, 103, 123, 251, 92, 102, 95, 37, 233, 97, 6, 32, 17, 66, 36, 18, 88, 125, 41, 47, 67, 192, 196, 146, 19, 177, 181, 28, 165, 142, 33, 227, 160, 109, 183, 50, 252, 52, 175, 129, 223, 25, 202, 101, 122, 1, 176, 105, 111, 85, 231, 241, 193, 236, 234, 108, 84, 200, 9, 139, 24, 115, 3, 215, 104, 143, 49, 31, 219, 93, 254, 186, 79, 179, 155, 20, 267, 22, 138, 86, 69, 64, 153, 42, 205, 248, 40, 45, 106, 98, 187, 57, 162, 68, 5, 197, 14, 133, 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 { "37", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.05", "13 -0.15", "14 -0.15", "15 0.46", "16 0.71", "17 -0.15", "18 -0.15", "19 0.37", "2 -0.28", "20 0.37", "21 0.08", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "33 0.37", "34 0.15", "35 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.84", "6 -0.55", "7 0.1", "8 0.12", "9 -0.04" } }, { 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 { 7, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 2 9 12 17 18 rings", "6 21 22 23 24 25 26 rings", "6 7 8 10 11 13 14 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 2 } } }