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Showing structure for CHEM024746: Isomorellic acid
9915833 -OEChem-03252301303D 77 82 0 1 0 0 0 0 0999 V2000 3.1296 -1.6285 1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5853 -0.7361 -0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 0.4228 0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 2.6288 -2.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0549 -0.3566 0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 2.8690 -2.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 2.8369 4.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 2.1672 2.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -0.4265 -0.6266 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5008 -1.6946 -1.2879 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9005 -0.2988 0.5301 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8636 -2.5682 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 -1.2397 -2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 0.1406 -1.6279 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9385 0.7967 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 0.1346 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 1.1233 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 0.6119 1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -3.4739 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -3.4585 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 1.6090 -1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -0.0243 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 1.1008 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 2.0335 1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 -0.4847 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 1.7637 -1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 2.9578 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 0.1708 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 1.2977 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 -1.6901 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 4.3677 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 1.9763 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 2.6178 2.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 0.2670 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9315 -2.9747 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2909 1.4879 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9204 0.6496 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2033 -0.8086 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -4.2261 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -5.4692 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -4.4723 2.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 -2.2298 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -1.1671 -3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 -1.9649 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 0.4251 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 1.9784 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 0.2271 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 0.5909 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 -4.1338 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -2.9042 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 -4.1007 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -2.8693 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 -4.0923 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0305 -4.1108 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 2.3952 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -1.7298 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 -1.5917 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 4.5603 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 4.5573 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 5.0805 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1802 2.8549 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8511 2.9906 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 -2.8765 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2303 1.9878 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2861 1.3865 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0693 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9697 -0.2219 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2573 -1.7048 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2237 -0.4540 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7747 -1.1306 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 2.5992 4.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 -5.2391 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 -6.1527 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 -5.9831 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -3.5661 2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -4.9544 2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -5.1371 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 34 1 0 0 0 0 6 26 1 0 0 0 0 6 62 1 0 0 0 0 7 33 1 0 0 0 0 7 71 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 42 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 17 46 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 26 29 2 0 0 0 0 27 31 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 30 35 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 36 2 0 0 0 0 32 61 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9915833 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 3 29 27 13 30 20 32 16 9 6 17 14 18 12 33 10 31 8 5 25 15 4 21 26 24 2 19 7 28 23 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.56 11 0.34 12 0.28 14 0.2 15 -0.12 16 0.45 17 -0.29 18 0.14 2 -0.36 21 0.47 22 0.08 23 0.09 24 -0.29 25 -0.14 26 0.08 27 -0.12 28 0.08 29 0.03 3 -0.57 30 0.28 31 0.14 32 -0.18 33 0.71 34 0.42 35 -0.29 36 -0.29 39 -0.28 4 -0.57 40 0.14 41 0.14 46 0.15 5 -0.36 55 0.15 6 -0.53 61 0.15 62 0.45 63 0.15 64 0.15 7 -0.65 71 0.5 8 -0.57 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 10 1 9 10 11 12 13 14 15 16 17 rings 3 12 19 20 hydrophobe 3 34 37 38 hydrophobe 3 39 40 41 hydrophobe 3 7 8 33 anion 6 2 9 15 21 22 23 rings 6 22 23 25 26 28 29 rings 6 5 28 29 32 34 36 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 19 > <PUBCHEM_CONFORMER_ID> 00974DB900000001 > <PUBCHEM_MMFF94_ENERGY> 155.4733 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.41 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 18052814745745640136 11421498 54 17988094270705371972 11578080 2 17982747564629132233 12522641 24 17988363784635688409 12788726 201 17844537604033714144 13140716 1 18190465063100504396 13583140 156 17915746585701507095 14068700 675 18050842226724209258 15775530 1 18053942029069990579 20028762 73 18409168797456759287 20511986 3 16660634185423215333 20775438 99 17979605126185287015 21033648 29 18337371791552875769 22223350 30 18267599081825107387 24893992 56 17912927185430201833 > <PUBCHEM_SHAPE_MULTIPOLES> 796.81 9.87 5.62 2.66 9.83 5.79 1.57 0.83 -1.78 0.95 2.58 -1.11 -2.8 2.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 1772.349 > <PUBCHEM_SHAPE_VOLUME> 425.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024746: Isomorellic acid
