@MOLECULE 178381 73 77 1 SMALL USER_CHARGES @ATOM 1 F1 6.0169 -1.7624 -1.1308 F 1 noname -0.1579 2 C1 4.7770 -1.8268 -1.5196 C.2 1 noname 0.0542 3 C2 4.3676 -2.7931 -2.5220 C.2 1 noname 0.0417 4 C3 3.8082 -0.9581 -0.9737 C.2 1 noname 0.0296 5 N1 5.1770 -3.7557 -3.0262 N.3 1 noname -0.1106 6 C4 3.0456 -2.8531 -3.0474 C.2 1 noname -0.0111 7 C5 2.4569 -1.0530 -1.4636 C.2 1 noname -0.0137 8 C6 6.1950 -4.2669 -2.2187 C.2 1 noname 0.1283 9 C7 2.0922 -1.9555 -2.5216 C.2 1 noname -0.0241 10 C8 1.4743 -0.2000 -0.8689 C.2 1 noname 0.0740 11 O1 6.3299 -3.8277 -1.0562 O.2 1 noname -0.2528 12 N2 7.0598 -5.2497 -2.6751 N.3 1 noname -0.0929 13 N3 1.9279 1.0110 -0.4905 N.2 1 noname -0.2345 14 C9 0.0901 -0.4446 -0.6382 C.2 1 noname 0.0432 15 C10 8.2460 -5.4198 -2.0351 C.2 1 noname 0.0536 16 C11 1.1885 1.9970 0.0599 C.2 1 noname 0.1043 17 C12 -0.5758 -1.7109 -0.9982 C.2 1 noname 0.0385 18 C13 -0.6803 0.5440 0.0477 C.2 1 noname 0.1077 19 N4 9.0216 -6.4333 -2.4084 N.2 1 noname -0.2856 20 C14 8.8857 -4.6463 -1.0477 C.2 1 noname 0.0229 21 N5 -0.1149 1.7441 0.3381 N.2 1 noname -0.2057 22 N6 1.8699 3.1103 0.4404 N.3 1 noname -0.0512 23 O2 -0.8496 -2.0769 -2.1616 O.2 1 noname -0.2883 24 N7 -0.8682 -2.4779 0.2263 N.3 1 noname -0.0608 25 O3 -1.9929 0.3738 0.4417 O.3 1 noname -0.2253 26 N8 10.1724 -6.2043 -1.8765 N.3 1 noname -0.0219 27 C15 10.1724 -5.1339 -1.0690 C.2 1 noname -0.0641 28 C16 1.8576 3.5833 1.8409 C.3 1 noname 0.0380 29 C17 2.7346 3.7014 -0.5737 C.3 1 noname 0.0299 30 C18 -2.1324 -2.0651 0.8768 C.3 1 noname 0.0353 31 C19 -0.0319 -3.4974 0.7254 C.3 1 noname 0.0034 32 C20 -2.1356 -0.6308 1.4684 C.3 1 noname 0.0843 33 C21 11.3132 -6.9968 -2.1184 C.3 1 noname -0.0381 34 C22 3.2183 4.2676 2.2249 C.3 1 noname 0.0625 35 C23 1.6030 2.5396 2.9549 C.3 1 noname -0.0468 36 C24 4.1869 3.5891 -0.0320 C.3 1 noname 0.0600 37 C25 0.9914 -2.8920 1.6883 C.3 1 noname -0.0519 38 C26 -3.4402 -0.3973 2.2327 C.3 1 noname -0.0342 39 C27 -0.9082 -0.5195 2.3751 C.3 1 noname -0.0342 40 O4 4.3529 3.8627 1.3950 O.3 1 noname -0.3783 41 H1 4.0926 -0.2414 -0.2032 H 1 noname 0.0660 42 H2 5.0269 -4.0808 -3.9706 H 1 noname 0.1386 43 H3 2.7720 -3.5636 -3.8274 H 1 noname 0.0640 44 H4 1.0814 -1.9594 -2.9296 H 1 noname 0.0630 45 H5 6.8282 -5.8351 -3.4648 H 1 noname 0.1401 46 H6 8.4802 -3.8561 -0.4158 H 1 noname 0.0670 47 H7 11.0400 -4.7411 -0.5390 H 1 noname 0.0809 48 H8 0.9853 4.2325 1.7648 H 1 noname 0.0493 49 H9 2.6469 3.0706 -1.4583 H 1 noname 0.0459 50 H10 2.4676 4.7568 -0.6283 H 1 noname 0.0459 51 H11 -2.8687 -2.0690 0.0731 H 1 noname 0.0465 52 H12 -2.2425 -2.7469 1.7201 H 1 noname 0.0465 53 H13 -0.6877 -4.1551 1.2959 H 1 noname 0.0433 54 H14 0.5041 -3.8816 -0.1425 H 1 noname 0.0433 55 H15 11.7520 -7.3016 -1.1683 H 1 noname 0.0453 56 H16 11.0270 -7.8816 -2.6870 H 1 noname 0.0453 57 H17 12.0426 -6.4198 -2.6870 H 1 noname 0.0453 58 H18 3.1072 5.3339 2.0281 H 1 noname 0.0582 59 H19 3.4792 3.9223 3.2253 H 1 noname 0.0582 60 H20 1.6976 1.5358 2.5409 H 1 noname 0.0247 61 H21 2.3336 2.6740 3.7525 H 1 noname 0.0247 62 H22 0.5984 2.6740 3.3560 H 1 noname 0.0247 63 H23 4.4806 2.5451 -0.1403 H 1 noname 0.0580 64 H24 4.7648 4.3717 -0.5236 H 1 noname 0.0580 65 H25 0.6777 -3.0775 2.7156 H 1 noname 0.0243 66 H26 1.9659 -3.3494 1.5177 H 1 noname 0.0243 67 H27 1.0595 -1.8176 1.5177 H 1 noname 0.0243 68 H28 -3.2447 -0.4323 3.3045 H 1 noname 0.0260 69 H29 -3.8459 0.5795 1.9691 H 1 noname 0.0260 70 H30 -4.1596 -1.1726 1.9691 H 1 noname 0.0260 71 H31 -1.2233 -0.5480 3.4182 H 1 noname 0.0260 72 H32 -0.2331 -1.3518 2.1766 H 1 noname 0.0260 73 H33 -0.3939 0.4208 2.1766 H 1 noname 0.0260 @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 1 35 26 27 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 34 40 1 44 36 40 1 45 4 41 1 46 5 42 1 47 6 43 1 48 9 44 1 49 12 45 1 50 20 46 1 51 27 47 1 52 28 48 1 53 29 49 1 54 29 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 33 55 1 60 33 56 1 61 33 57 1 62 34 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 37 67 1 72 38 68 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 noname 1