PC-Compounds ::= { { id { id cid 70579960 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22 }, aid2 { 6, 7, 8, 36, 12, 15, 8, 10, 12, 14, 15, 23, 9, 11, 9, 24, 11, 25, 26, 13, 16, 17, 27, 28, 29, 21, 18, 30, 19, 31, 20, 32, 20, 33, 34, 22, 35, 37, 38 }, order { single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 14, bottom 15, below 23, 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 }, conformers { { x { { -2881, 10, -3 }, { 6807, 10, -4 }, { 30799, 10, -4 }, { -48983, 10, -4 }, { 11739, 10, -4 }, { -35002, 10, -4 }, { -15444, 10, -4 }, { 2626, 10, -4 }, { -10965, 10, -4 }, { 726, 10, -3 }, { -6331, 10, -4 }, { 25971, 10, -4 }, { 3526, 10, -3 }, { -4053, 10, -3 }, { -46076, 10, -4 }, { 48813, 10, -4 }, { 30384, 10, -4 }, { 57493, 10, -4 }, { 39061, 10, -4 }, { 52616, 10, -4 }, { -534, 10, -2 }, { -63288, 10, -4 }, { -27872, 10, -4 }, { -18074, 10, -4 }, { 14264, 10, -4 }, { -9767, 10, -4 }, { -48272, 10, -4 }, { -32624, 10, -4 }, { -44886, 10, -4 }, { 52872, 10, -4 }, { 19908, 10, -4 }, { 68046, 10, -4 }, { 35269, 10, -4 }, { 59371, 10, -4 }, { -50384, 10, -4 }, { -893, 10, -4 }, { -66506, 10, -4 }, { -6844, 10, -3 } }, y { { -8344, 10, -4 }, { -3557, 10, -4 }, { -22161, 10, -4 }, { -7394, 10, -4 }, { -10676, 10, -4 }, { 4342, 10, -4 }, { -9102, 10, -4 }, { -6705, 10, -4 }, { -5918, 10, -4 }, { -13861, 10, -4 }, { -13074, 10, -4 }, { -11568, 10, -4 }, { -32, 10, -4 }, { 8468, 10, -4 }, { 3266, 10, -4 }, { -1426, 10, -4 }, { 12137, 10, -4 }, { 935, 10, -3 }, { 22913, 10, -4 }, { 21519, 10, -4 }, { 15855, 10, -4 }, { 15968, 10, -4 }, { 11966, 10, -4 }, { -2917, 10, -4 }, { -1697, 10, -3 }, { -15563, 10, -4 }, { 1468, 10, -4 }, { 8303, 10, -4 }, { 18499, 10, -4 }, { -10794, 10, -4 }, { 13624, 10, -4 }, { 8267, 10, -4 }, { 32392, 10, -4 }, { 2991, 10, -3 }, { 25003, 10, -4 }, { -1018, 10, -4 }, { 7045, 10, -4 }, { 25241, 10, -4 } }, z { { -9247, 10, -4 }, { 22171, 10, -4 }, { 7002, 10, -4 }, { 8001, 10, -4 }, { -196, 10, -4 }, { -7776, 10, -4 }, { -6267, 10, -4 }, { 9588, 10, -4 }, { 6553, 10, -4 }, { -13018, 10, -4 }, { -16054, 10, -4 }, { 2762, 10, -4 }, { 878, 10, -4 }, { -21314, 10, -4 }, { 262, 10, -3 }, { 3866, 10, -4 }, { -3883, 10, -4 }, { 2092, 10, -4 }, { -5658, 10, -4 }, { -2671, 10, -4 }, { 5785, 10, -4 }, { 14767, 10, -4 }, { -436, 10, -3 }, { 14212, 10, -4 }, { -20729, 10, -4 }, { -26057, 10, -4 }, { -24664, 10, -4 }, { -28897, 10, -4 }, { -21148, 10, -4 }, { 7587, 10, -4 }, { -6319, 10, -4 }, { 4416, 10, -4 }, { -9366, 10, -4 }, { -4053, 10, -4 }, { 821, 10, -4 }, { 27543, 10, -4 }, { 20019, 10, -4 }, { 17045, 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 "0434F6F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 733866, 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 { 3553, 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 { "10447042 23 10952057753887724900", "105312 117 17417811772568794439", "10554248 39 17701530702778846421", "106641 1 14634879677537266556", "10670039 82 16773530875200387833", "11796584 16 10087647004749580373", "12236239 1 18130783486815934902", "12403259 415 17676487203061823951", "12596602 18 18260555485767653185", "12633257 1 16299225877625891948", "12670543 26 16128661825168092094", "12788726 201 17131562643192679104", "12839892 36 13623525757925548641", "12892183 10 16733256851138808295", "12895836 83 17846498192137727924", "13167372 99 18341052930306294480", "13583140 156 17676756588111817319", "13675066 3 17313101908859644247", "13785724 45 17766001597576479742", "13955234 65 18042119860825820490", "14251740 57 12613018471537913776", "14251752 14 16988849336968981380", "14251764 75 18119258495780500900", "14848178 5 8646773274536528949", "15081414 286 18333449842197993940", "15188451 53 14562535106938624993", "1601671 61 17632859711221638737", "17134984 74 11887662953743608773", "17834072 8 14476958978566090665", "17857418 61 8358259241548616429", "17959699 21 18059292183983869744", "18222031 100 9655581799038899580", "18335252 114 18272647913806310572", "18785283 64 16879085215458885853", "193927 3 9222960321659312876", "200 152 9295292750327386366", "20567600 247 9079113332579112637", "21033648 29 17095518466206953557", "22079108 93 17676205805315455195", "22393880 68 14620498026817598965", "22956985 138 13263776462476541608", "23402539 116 15913328013776874918", "23559900 14 18341047433228638498", "2838139 119 18412538821347938444", "2916195 48 17821722853510462820", "312425 54 17240772740155943593", "392239 28 17313106379983954465", "4259306 186 10592045764741509941", "4325135 7 18410293657717258511", "4463277 69 11095890384296213984", "465052 167 12396304759276787696", "474 4 18187361077841458364", "5104073 3 18114735053598440610", "5718773 13 11891632260146050289", "57724786 102 18199470974287172983", "59682541 52 13613966531141310757", "633830 44 18272090440284331991", "76465 3 10953460739018990823", "7808743 9 18202002119037533897", "7970288 3 7997428108716228816", "8272917 22 18411139100386178822", "960060 61 13542468687200296752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 1416, 10, -2 }, { 206, 10, -2 }, { 153, 10, -2 }, { 674, 10, -2 }, { 54, 10, -2 }, { 15, 10, -2 }, { 1007, 10, -2 }, { -219, 10, -2 }, { -13, 10, -1 }, { 15, 10, -2 }, { 154, 10, -2 }, { -6, 10, -2 }, { -136, 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 { 916624, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2369, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 110, 124, 79, 70, 91, 116, 24, 54, 34, 63, 126, 98, 46, 133, 93, 109, 12, 138, 152, 45, 65, 100, 25, 44, 130, 96, 76, 108, 49, 151, 143, 57, 56, 40, 78, 50, 106, 28, 89, 146, 67, 134, 90, 142, 18, 135, 139, 94, 141, 145, 99, 105, 127, 41, 32, 112, 73, 132, 27, 55, 101, 107, 84, 113, 125, 16, 147, 86, 149, 88, 95, 4, 48, 19, 144, 20, 33, 87, 131, 136, 58, 71, 120, 137, 42, 10, 11, 128, 119, 129, 103, 13, 123, 23, 31, 62, 29, 121, 117, 43, 37, 39, 111, 122, 3, 83, 17, 38, 26, 9, 52, 114, 75, 51, 14, 2, 148, 102, 30, 47, 80, 82, 61, 92, 66, 64, 85, 74, 5, 140, 118, 77, 35, 60, 150, 59, 21, 8, 104, 115, 81, 53, 15, 68, 36, 72, 97, 6, 7, 22, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.4", "13 0.09", "15 0.49", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.14", "22 -0.3", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.15", "38 0.15", "4 -0.57", "5 0.09", "6 0.34", "7 0.08", "8 0.08", "9 -0.15" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "6 13 16 17 18 19 20 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 22, 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 10 } } }