@MOLECULE 71586785 56 59 1 SMALL USER_CHARGES @ATOM 1 F1 1.6048 -0.4946 -1.4945 F 1 noname -0.2395 2 O1 -1.1110 -4.7322 -3.8949 O.3 1 noname -0.3895 3 O2 0.9139 -3.1933 0.8556 O.3 1 noname -0.3896 4 O3 3.3199 3.4649 2.4272 O.2 1 noname -0.3002 5 C1 -0.4831 -3.1233 -1.9866 C.3 1 noname 0.0018 6 C2 -0.8824 -1.6048 -1.8529 C.3 1 noname -0.0270 7 C3 -0.5227 -0.9111 -0.4804 C.3 1 noname 0.0001 8 C4 1.0510 -0.9950 -0.3058 C.3 1 noname 0.1485 9 C5 -0.8765 -3.3688 -3.5132 C.3 1 noname 0.0678 10 C6 1.6598 -0.0370 0.8764 C.3 1 noname 0.0265 11 C7 1.0160 -3.3298 -1.5783 C.3 1 noname -0.0154 12 C8 1.4474 -2.5354 -0.2976 C.3 1 noname 0.0899 13 C9 -2.2914 -1.5593 -2.4880 C.3 1 noname -0.0467 14 C10 -2.1999 -2.5526 -3.6851 C.3 1 noname -0.0236 15 C11 -1.0053 0.5696 -0.3962 C.3 1 noname -0.0432 16 C12 -1.2422 -4.1026 -1.0186 C.3 1 noname -0.0565 17 C13 0.8542 1.2255 1.1248 C.2 1 noname -0.0318 18 C14 -0.5830 1.2271 0.9488 C.3 1 noname -0.0305 19 C15 3.1588 0.3182 0.5024 C.3 1 noname -0.0311 20 C16 0.1190 -2.8540 -4.6234 C.3 1 noname -0.0355 21 C17 1.7933 -0.7477 2.2608 C.3 1 noname -0.0526 22 C18 3.7416 1.7405 0.7273 C.3 1 noname 0.0198 23 C19 1.4123 2.4143 1.4689 C.2 1 noname 0.0245 24 C20 2.8484 2.6285 1.6269 C.2 1 noname 0.0950 25 C21 3.9467 2.4272 -0.6244 C.3 1 noname -0.0552 26 H1 -0.3167 -1.0457 -2.5994 H 1 noname 0.0313 27 H2 -1.0044 -1.4573 0.3368 H 1 noname 0.0340 28 H3 1.2089 -4.3922 -1.4291 H 1 noname 0.0301 29 H4 1.6114 -2.9287 -2.3985 H 1 noname 0.0301 30 H5 2.5291 -2.6492 -0.2545 H 1 noname 0.0634 31 H6 -3.0257 -1.9231 -1.7694 H 1 noname 0.0271 32 H7 -2.5900 -0.5554 -2.7898 H 1 noname 0.0271 33 H8 -3.0518 -3.2320 -3.6594 H 1 noname 0.0296 34 H9 -2.1601 -2.0341 -4.6431 H 1 noname 0.0296 35 H10 -2.0905 0.6041 -0.4926 H 1 noname 0.0274 36 H11 -0.5275 1.1093 -1.2139 H 1 noname 0.0274 37 H12 -0.8965 -5.1222 -1.1889 H 1 noname 0.0237 38 H13 -2.3136 -4.0453 -1.2106 H 1 noname 0.0237 39 H14 -1.0427 -3.8191 0.0148 H 1 noname 0.0237 40 H15 -1.0510 0.6941 1.7764 H 1 noname 0.0313 41 H16 -0.9327 2.2566 1.0254 H 1 noname 0.0313 42 H17 3.3637 -0.0011 -0.5194 H 1 noname 0.0284 43 H18 3.7415 -0.3512 1.1354 H 1 noname 0.0284 44 H19 0.3702 -1.8110 -4.4308 H 1 noname 0.0260 45 H20 -0.3528 -2.9393 -5.6023 H 1 noname 0.0260 46 H21 1.0275 -3.4561 -4.6042 H 1 noname 0.0260 47 H22 2.2029 -0.0488 2.9900 H 1 noname 0.0240 48 H23 0.8112 -1.0847 2.5924 H 1 noname 0.0240 49 H24 2.4589 -1.6057 2.1661 H 1 noname 0.0240 50 H25 4.7429 1.6692 1.1521 H 1 noname 0.0383 51 H26 -0.3006 -5.2599 -3.7361 H 1 noname 0.2108 52 H27 0.8085 3.1837 1.6222 H 1 noname 0.0659 53 H28 1.1700 -4.1391 0.8398 H 1 noname 0.2105 54 H29 4.3557 3.4252 -0.4666 H 1 noname 0.0238 55 H30 2.9904 2.5040 -1.1417 H 1 noname 0.0238 56 H31 4.6403 1.8416 -1.2279 H 1 noname 0.0238 @BOND 1 8 1 1 2 9 2 1 3 2 51 1 4 12 3 1 5 3 53 1 6 4 24 2 7 5 6 1 8 5 9 1 9 5 11 1 10 5 16 1 11 6 7 1 12 6 13 1 13 6 26 1 14 7 8 1 15 7 15 1 16 7 27 1 17 8 10 1 18 8 12 1 19 9 14 1 20 9 20 1 21 10 17 1 22 10 19 1 23 10 21 1 24 11 12 1 25 11 28 1 26 11 29 1 27 12 30 1 28 13 14 1 29 13 31 1 30 13 32 1 31 14 33 1 32 14 34 1 33 15 18 1 34 15 35 1 35 15 36 1 36 16 37 1 37 16 38 1 38 16 39 1 39 17 18 1 40 17 23 2 41 18 40 1 42 18 41 1 43 19 22 1 44 19 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 21 48 1 51 21 49 1 52 22 24 1 53 22 25 1 54 22 50 1 55 23 24 1 56 23 52 1 57 25 54 1 58 25 55 1 59 25 56 1 @SUBSTRUCTURE 1 noname 1