@MOLECULE 222552 53 56 1 SMALL USER_CHARGES @ATOM 1 F1 4.3805 1.1548 10.0253 F 1 noname -0.1660 2 C1 4.2482 1.4802 8.7726 C.2 1 noname 0.0238 3 C2 4.9852 2.5349 8.2469 C.2 1 noname -0.0005 4 C3 3.3698 0.7730 7.9599 C.2 1 noname -0.0005 5 C4 4.8439 2.8825 6.9085 C.2 1 noname -0.0174 6 C5 3.2284 1.1207 6.6215 C.2 1 noname -0.0174 7 C6 3.9654 2.1754 6.0958 C.2 1 noname -0.0239 8 N1 3.8292 2.5105 4.8056 N.3 1 noname -0.1279 9 C7 2.9823 1.8289 4.0221 C.2 1 noname 0.1199 10 O1 2.3195 0.8803 4.4949 O.2 1 noname -0.2544 11 N2 2.8460 2.1640 2.7319 N.3 1 noname -0.1237 12 C8 1.9992 1.4823 1.9484 C.2 1 noname -0.0050 13 C9 2.2971 1.3693 0.5527 C.2 1 noname -0.0221 14 C10 0.8341 0.8975 2.5434 C.2 1 noname -0.0221 15 C11 1.3997 0.6402 -0.2774 C.2 1 noname -0.0136 16 C12 -0.0537 0.1714 1.7018 C.2 1 noname -0.0136 17 C13 0.2259 0.0334 0.2840 C.2 1 noname -0.0183 18 C14 -0.6311 -0.6951 -0.5855 C.2 1 noname 0.0538 19 N3 -1.7178 -1.3089 -0.0423 N.2 1 noname -0.2229 20 N4 -0.4882 -0.8387 -1.9465 N.2 1 noname -0.2476 21 C15 -2.6274 -1.9912 -0.7883 C.2 1 noname 0.0687 22 C16 -1.3443 -1.5328 -2.7609 C.2 1 noname 0.0402 23 N5 -3.7152 -2.3861 -0.1020 N.3 1 noname -0.0809 24 C17 -2.4851 -2.1487 -2.2003 C.2 1 noname 0.0397 25 C18 -3.8040 -3.7082 0.4841 C.3 1 noname 0.0282 26 C19 -4.6326 -1.3324 0.2644 C.3 1 noname 0.0282 27 O2 -3.3763 -2.8363 -2.9455 O.3 1 noname -0.2606 28 C20 -4.4509 -3.7154 1.9328 C.3 1 noname 0.0599 29 C21 -4.6205 -1.1574 1.8122 C.3 1 noname 0.0599 30 C22 -4.3912 -1.9546 -3.4028 C.3 1 noname 0.0425 31 O3 -4.5612 -2.4024 2.5982 O.3 1 noname -0.3786 32 H1 5.6741 3.0894 8.8842 H 1 noname 0.0653 33 H2 2.7918 -0.0541 8.3721 H 1 noname 0.0653 34 H3 5.4218 3.7096 6.4963 H 1 noname 0.0640 35 H4 2.5396 0.5662 5.9842 H 1 noname 0.0640 36 H5 4.3647 3.2769 4.4236 H 1 noname 0.1385 37 H6 3.3816 2.9304 2.3499 H 1 noname 0.1385 38 H7 3.1901 1.8297 0.1300 H 1 noname 0.0639 39 H8 0.6284 1.0021 3.6087 H 1 noname 0.0639 40 H9 1.6113 0.5464 -1.3425 H 1 noname 0.0630 41 H10 -0.9445 -0.2772 2.1415 H 1 noname 0.0630 42 H11 -1.1236 -1.5935 -3.8266 H 1 noname 0.0869 43 H12 -4.4775 -4.2497 -0.1803 H 1 noname 0.0459 44 H13 -2.7662 -4.0256 0.5849 H 1 noname 0.0459 45 H14 -4.2273 -0.4245 -0.1824 H 1 noname 0.0459 46 H15 -5.6197 -1.6902 -0.0285 H 1 noname 0.0459 47 H16 -5.4858 -4.0365 1.8142 H 1 noname 0.0580 48 H17 -3.7758 -4.2792 2.5765 H 1 noname 0.0580 49 H18 -3.6933 -0.6398 2.0581 H 1 noname 0.0580 50 H19 -5.5796 -0.7150 2.0814 H 1 noname 0.0580 51 H20 -4.9007 -1.5120 -2.5468 H 1 noname 0.0535 52 H21 -3.9423 -1.1657 -4.0062 H 1 noname 0.0535 53 H22 -5.1097 -2.5094 -4.0062 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 1 25 21 24 2 26 22 24 1 27 23 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 29 31 1 35 3 32 1 36 4 33 1 37 5 34 1 38 6 35 1 39 8 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 22 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 28 47 1 51 28 48 1 52 29 49 1 53 29 50 1 54 30 51 1 55 30 52 1 56 30 53 1 @SUBSTRUCTURE 1 noname 1