PC-Compounds ::= { { id { id cid 17374782 }, 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 }, element { o, o, o, o, n, 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, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 10, 37, 20, 26, 18, 25, 7, 18, 34, 19, 25, 40, 25, 41, 9, 10, 14, 12, 15, 11, 13, 18, 13, 28, 29, 16, 30, 17, 31, 17, 32, 33, 21, 22, 23, 24, 23, 35, 24, 36, 38, 39, 27, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, 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, 46 }, conformers { { x { { -28757, 10, -4 }, { 74438, 10, -4 }, { -13986, 10, -4 }, { 10519, 10, -4 }, { -9607, 10, -4 }, { 25805, 10, -4 }, { 3525, 10, -4 }, { -50114, 10, -4 }, { -58255, 10, -4 }, { -36846, 10, -4 }, { -31678, 10, -4 }, { -52888, 10, -4 }, { -39683, 10, -4 }, { -55481, 10, -4 }, { -71524, 10, -4 }, { -68686, 10, -4 }, { -7669, 10, -3 }, { -17927, 10, -4 }, { 38165, 10, -4 }, { 62546, 10, -4 }, { 38636, 10, -4 }, { 49887, 10, -4 }, { 50826, 10, -4 }, { 62078, 10, -4 }, { 13165, 10, -4 }, { 86129, 10, -4 }, { 96403, 10, -4 }, { -58969, 10, -4 }, { -35822, 10, -4 }, { -49507, 10, -4 }, { -77964, 10, -4 }, { -72717, 10, -4 }, { -86969, 10, -4 }, { -12663, 10, -4 }, { 30005, 10, -4 }, { 49645, 10, -4 }, { -19869, 10, -4 }, { 51145, 10, -4 }, { 7092, 10, -3 }, { 26237, 10, -4 }, { 5638, 10, -4 }, { 90175, 10, -4 }, { 84016, 10, -4 }, { 98893, 10, -4 }, { 9245, 10, -3 }, { 105563, 10, -4 } }, y { { -1396, 10, -3 }, { -13259, 10, -4 }, { 10619, 10, -4 }, { -3177, 10, -4 }, { 1543, 10, -3 }, { 1374, 10, -3 }, { 18567, 10, -4 }, { -7717, 10, -4 }, { 2183, 10, -4 }, { -4582, 10, -4 }, { 8131, 10, -4 }, { 14927, 10, -4 }, { 17867, 10, -4 }, { -20461, 10, -4 }, { -953, 10, -4 }, { -23402, 10, -4 }, { -13667, 10, -4 }, { 11473, 10, -4 }, { 6883, 10, -4 }, { -6652, 10, -4 }, { -68, 10, -2 }, { 13798, 10, -4 }, { -13567, 10, -4 }, { 7031, 10, -4 }, { 8508, 10, -4 }, { -5798, 10, -4 }, { -15162, 10, -4 }, { 22694, 10, -4 }, { 27835, 10, -4 }, { -28304, 10, -4 }, { 65, 10, -2 }, { -33298, 10, -4 }, { -15964, 10, -4 }, { 16088, 10, -4 }, { -12831, 10, -4 }, { 24448, 10, -4 }, { -1041, 10, -3 }, { -24227, 10, -4 }, { 12728, 10, -4 }, { 23689, 10, -4 }, { 28236, 10, -4 }, { -1174, 10, -4 }, { 1968, 10, -4 }, { -23169, 10, -4 }, { -1997, 10, -3 }, { -9783, 10, -4 } }, z { { 10634, 10, -4 }, { 1573, 10, -4 }, { 17533, 10, -4 }, { -5565, 10, -4 }, { -4696, 10, -4 }, { 19, 10, -4 }, { -2177, 10, -4 }, { 1457, 10, -4 }, { -4544, 10, -4 }, { 4827, 10, -4 }, { 2316, 10, -4 }, { -6997, 10, -4 }, { -3585, 10, -4 }, { 3911, 10, -4 }, { -7914, 10, -4 }, { 497, 10, -4 }, { -5404, 10, -4 }, { 5775, 10, -4 }, { 399, 10, -4 }, { 1174, 10, -4 }, { -2273, 10, -4 }, { 346, 10, -3 }, { -1887, 10, -4 }, { 3848, 10, -4 }, { -2824, 10, -4 }, { -1782, 10, -4 }, { -7776, 10, -4 }, { -11589, 10, -4 }, { -5563, 10, -4 }, { 8508, 10, -4 }, { -12534, 10, -4 }, { 2448, 10, -4 }, { -8059, 10, -4 }, { -14351, 10, -4 }, { -4711, 10, -4 }, { 5625, 10, -4 }, { 12233, 10, -4 }, { -3974, 10, -4 }, { 6546, 10, -4 }, { 2081, 10, -4 }, { 21, 10, -4 }, { 7289, 10, -4 }, { -9241, 10, -4 }, { -733, 10, -4 }, { -16785, 10, -4 }, { -10376, 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 "01091E3E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 883912, 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 { 52366, 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 { "10066227 112 10737283554273662631", "10369192 42 8214147352260735281", "106641 1 11167942490151720013", "10670039 82 14273727439689667663", "11135609 99 18342458179354973406", "11315181 36 18413392024974731257", "11578080 2 16589685887866688831", "11719270 70 18342737416648707646", "12166972 35 18410293648537097321", "12516196 113 18343299283953891657", "12741549 16 17131832084842443817", "13540713 4 15337457582842876865", "13668630 136 18412262822622652980", "13885169 127 18409445860895167669", "14178184 131 18058446676728046935", "14848160 23 18413106169057408505", "14849402 71 12966546712922488362", "15183329 4 16732978726015029481", "15419008 91 18263902449758965109", "15461852 350 18334581226735245196", "15510794 2 18411979162156402712", "15690457 1 18201716262946333158", "16990366 60 17841160948845990662", "1818759 1 18201726145845455438", "18603816 31 17489017289142680143", "18681886 176 18335978740142025152", "19377110 9 15554453980795759885", "2026 5 18413106169648882543", "21267235 1 18409731772150718569", "21360443 120 17022901224734576458", "21623969 137 17917996070226931998", "22224240 67 13614522969903011117", "23389318 12 18261402165734865828", "23559900 14 18264763436942359225", "23576562 1 15069201106672154031", "3004659 81 17967810574068326872", "3711267 37 8214139707288403310", "5718773 13 18341047545018776327", "5758199 1 12751239216051854316", "58083652 198 15913034440004243689", "59521660 218 16773220903585121640", "59682541 35 17703784839081036082", "6138700 20 18334574655562207339", "67123 10 18410012144470743228", "9689198 14 9079119976782366528", "9953998 17 12679461997937574645" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51723, 10, -2 }, { 2835, 10, -2 }, { 211, 10, -2 }, { 87, 10, -2 }, { 3503, 10, -2 }, { 28, 10, -2 }, { -13, 10, -2 }, { 1651, 10, -2 }, { 479, 10, -2 }, { -169, 10, -2 }, { 0, 10, 0 }, { -42, 10, -2 }, { -5, 10, -2 }, { 106, 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 { 1121411, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2812, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 31, 15, 2, 11, 14, 24, 4, 7, 9, 27, 5, 20, 28, 16, 29, 30, 17, 8, 25, 34, 33, 32, 19, 18, 26, 21, 3, 22, 12, 10, 23, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.53", "10 0.08", "11 0.09", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.54", "19 0.12", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.69", "26 0.28", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.45", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.37", "5 -0.43", "6 -0.55", "7 -0.43" } }, { 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 { 8, 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 { "10", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "6 19 20 21 22 23 24 rings", "6 8 9 10 11 12 13 rings", "6 8 9 14 15 16 17 rings" } } }, count { heavy-atom 27, 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 21 } } }