@MOLECULE 178252 78 82 1 SMALL USER_CHARGES @ATOM 1 F1 5.9885 -1.7102 -1.0841 F 1 noname -0.1579 2 C1 4.7502 -1.7761 -1.4776 C.2 1 noname 0.0542 3 C2 4.3413 -2.7413 -2.4844 C.2 1 noname 0.0417 4 C3 3.7769 -0.9139 -0.9376 C.2 1 noname 0.0296 5 N1 5.1273 -3.6993 -3.0296 N.3 1 noname -0.1113 6 C4 3.0238 -2.8129 -3.0125 C.2 1 noname -0.0111 7 C5 2.4296 -1.0180 -1.4337 C.2 1 noname -0.0137 8 C6 6.1743 -4.1985 -2.2561 C.2 1 noname 0.1225 9 C7 2.0685 -1.9229 -2.4913 C.2 1 noname -0.0241 10 C8 1.4465 -0.1585 -0.8429 C.2 1 noname 0.0740 11 O1 6.2617 -3.8038 -1.0733 O.2 1 noname -0.2540 12 N2 7.1351 -5.1108 -2.7100 N.3 1 noname -0.1199 13 N3 1.8943 1.0521 -0.4714 N.2 1 noname -0.2344 14 C9 0.0637 -0.4135 -0.6145 C.2 1 noname 0.0432 15 C10 8.1141 -5.4958 -1.8427 C.2 1 noname 0.0006 16 C11 1.1563 2.0352 0.0853 C.2 1 noname 0.1043 17 C12 -0.6008 -1.6793 -0.9717 C.2 1 noname 0.0385 18 C13 -0.7093 0.5786 0.0672 C.2 1 noname 0.1078 19 C14 9.0230 -6.4505 -2.3773 C.2 1 noname 0.0192 20 C15 8.3272 -5.0576 -0.4774 C.2 1 noname -0.0188 21 N4 -0.1458 1.7808 0.3564 N.2 1 noname -0.2057 22 N5 1.8372 3.1559 0.4638 N.3 1 noname -0.0510 23 O2 -0.8727 -2.0489 -2.1344 O.2 1 noname -0.2883 24 N6 -0.8954 -2.4422 0.2551 N.3 1 noname -0.0608 25 O3 -2.0225 0.4074 0.4596 O.3 1 noname -0.2253 26 N7 10.0207 -6.8714 -1.5500 N.2 1 noname -0.2561 27 C16 9.3652 -5.5007 0.3727 C.2 1 noname -0.0271 28 C17 1.8202 3.6305 1.8575 C.3 1 noname 0.0406 29 C18 2.7005 3.7458 -0.5544 C.3 1 noname 0.0299 30 C19 -2.1615 -2.0296 0.9020 C.3 1 noname 0.0353 31 C20 -0.0585 -3.4587 0.7596 C.3 1 noname 0.0034 32 C21 -2.1686 -0.5937 1.4892 C.3 1 noname 0.0843 33 C22 10.2155 -6.4519 -0.2575 C.2 1 noname -0.0027 34 C23 3.1738 4.3156 2.2473 C.3 1 noname 0.0628 35 C24 1.5646 2.5892 2.9762 C.3 1 noname -0.0377 36 C25 4.1515 3.6406 -0.0102 C.3 1 noname 0.0600 37 C26 0.9617 -2.8483 1.7226 C.3 1 noname -0.0519 38 C27 -3.4770 -0.3590 2.2468 C.3 1 noname -0.0342 39 C28 -0.9454 -0.4783 2.4010 C.3 1 noname -0.0342 40 C29 11.3368 -7.0021 0.4986 C.3 1 noname 0.0304 41 O4 4.3098 3.9086 1.4188 O.3 1 noname -0.3783 42 C30 2.6553 1.5171 2.9339 C.3 1 noname -0.0638 43 H1 4.0552 -0.1950 -0.1669 H 1 noname 0.0660 44 H2 4.9418 -4.0256 -3.9673 H 1 noname 0.1386 45 H3 2.7551 -3.5265 -3.7912 H 1 noname 0.0640 46 H4 1.0592 -1.9345 -2.9026 H 1 noname 0.0630 47 H5 7.1222 -5.4852 -3.6480 H 1 noname 0.1385 48 H6 8.9569 -6.8476 -3.3903 H 1 noname 0.0856 49 H7 7.6422 -4.3257 -0.0495 H 1 noname 0.0640 50 H8 9.4950 -5.1493 1.3964 H 1 noname 0.0642 51 H9 0.9491 4.2795 1.7679 H 1 noname 0.0496 52 H10 2.6162 3.1104 -1.4361 H 1 noname 0.0459 53 H11 2.4305 4.8001 -0.6146 H 1 noname 0.0459 54 H12 -2.8963 -2.0371 0.0969 H 1 noname 0.0465 55 H13 -2.2721 -2.7090 1.7471 H 1 noname 0.0465 56 H14 -0.7146 -4.1154 1.3310 H 1 noname 0.0433 57 H15 0.4800 -3.8450 -0.1058 H 1 noname 0.0433 58 H16 3.0612 5.3817 2.0501 H 1 noname 0.0583 59 H17 3.4301 3.9707 3.2490 H 1 noname 0.0583 60 H18 1.6770 3.1094 3.9274 H 1 noname 0.0280 61 H19 0.6268 2.0879 2.7366 H 1 noname 0.0280 62 H20 4.4527 2.5991 -0.1228 H 1 noname 0.0580 63 H21 4.7254 4.4295 -0.4963 H 1 noname 0.0580 64 H22 0.6489 -3.0354 2.7499 H 1 noname 0.0243 65 H23 1.9385 -3.3010 1.5520 H 1 noname 0.0243 66 H24 1.0246 -1.7735 1.5520 H 1 noname 0.0243 67 H25 -3.2868 -0.3931 3.3196 H 1 noname 0.0260 68 H26 -3.8810 0.6176 1.9803 H 1 noname 0.0260 69 H27 -4.1953 -1.1344 1.9803 H 1 noname 0.0260 70 H28 -1.2646 -0.5084 3.4428 H 1 noname 0.0260 71 H29 -0.2664 -1.3081 2.2049 H 1 noname 0.0260 72 H30 -0.4337 0.4640 2.2049 H 1 noname 0.0260 73 H31 11.1380 -6.9045 1.5658 H 1 noname 0.0295 74 H32 11.4627 -8.0552 0.2472 H 1 noname 0.0295 75 H33 12.2467 -6.4572 0.2472 H 1 noname 0.0295 76 H34 2.9346 1.2426 3.9511 H 1 noname 0.0231 77 H35 2.2803 0.6377 2.4102 H 1 noname 0.0231 78 H36 3.5281 1.9072 2.4102 H 1 noname 0.0231 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 34 41 1 45 35 42 1 46 36 41 1 47 4 43 1 48 5 44 1 49 6 45 1 50 9 46 1 51 12 47 1 52 19 48 1 53 20 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 34 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 37 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 38 69 1 74 39 70 1 75 39 71 1 76 39 72 1 77 40 73 1 78 40 74 1 79 40 75 1 80 42 76 1 81 42 77 1 82 42 78 1 @SUBSTRUCTURE 1 noname 1