@MOLECULE 27799 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 -1.0799 4.3029 -1.1630 F 1 noname -0.1571 2 C1 -0.4231 3.1799 -1.1607 C.2 1 noname 0.0553 3 C2 -1.0649 1.9636 -0.7670 C.2 1 noname 0.0337 4 C3 0.9519 3.1419 -1.5516 C.2 1 noname -0.0192 5 C4 -0.3278 0.7328 -0.7497 C.2 1 noname 0.0212 6 C5 -2.4056 1.9741 -0.4004 C.2 1 noname 0.0253 7 C6 1.7047 1.9270 -1.5613 C.2 1 noname -0.0342 8 N1 -0.9960 -0.4016 -0.3388 N.3 1 noname 0.0167 9 C7 1.0537 0.7131 -1.1577 C.2 1 noname -0.0484 10 O1 -3.1850 2.8109 -0.9053 O.2 1 noname -0.2930 11 N2 -2.8626 1.0874 0.4943 N.3 1 noname -0.0844 12 C8 -0.4006 -1.6166 -0.1546 C.2 1 noname 0.0396 13 N3 0.6539 -1.7222 0.6998 N.2 1 noname -0.2667 14 C9 -0.6424 -2.7020 -1.0282 C.2 1 noname -0.0557 15 C10 1.5518 -2.7423 0.6296 C.2 1 noname 0.0797 16 C11 0.2612 -3.7622 -1.0457 C.2 1 noname 0.0844 17 C12 -1.6214 -2.9584 -1.9755 C.2 1 noname -0.0345 18 N4 1.3620 -3.7642 -0.2509 N.2 1 noname -0.2574 19 N5 2.7770 -2.5588 1.2037 N.3 1 noname 0.0405 20 N6 -0.1253 -4.6498 -1.9771 N.3 1 noname -0.0098 21 C13 -1.2611 -4.1859 -2.5378 C.2 1 noname -0.1073 22 C14 3.8518 -2.0200 0.5301 C.2 1 noname 0.0066 23 C15 5.1047 -1.8906 1.2137 C.2 1 noname 0.0036 24 C16 3.7129 -1.5757 -0.8218 C.2 1 noname -0.0175 25 O2 5.2141 -2.3172 2.4898 O.3 1 noname -0.2740 26 C17 6.2410 -1.3153 0.5621 C.2 1 noname -0.0186 27 C18 4.8261 -0.9796 -1.4500 C.2 1 noname -0.0276 28 C19 5.6159 -3.6791 2.5007 C.3 1 noname 0.0424 29 C20 6.0456 -0.8644 -0.7775 C.2 1 noname -0.0368 30 N7 4.8293 -0.4273 -2.6639 N.3 1 noname -0.1296 31 C21 6.9807 -0.1825 -1.6825 C.3 1 noname -0.0125 32 C22 3.8022 -0.4415 -3.5243 C.2 1 noname 0.1404 33 C23 6.0853 0.1752 -2.9007 C.3 1 noname 0.0150 34 O3 3.9144 0.1095 -4.6407 O.2 1 noname -0.2693 35 C24 2.5520 -1.1006 -3.1579 C.3 1 noname 0.0725 36 N8 2.2686 -2.1724 -4.1109 N.3 1 noname -0.3010 37 C25 3.3584 -3.1467 -4.0867 C.3 1 noname -0.0131 38 C26 2.1473 -1.6101 -5.4549 C.3 1 noname -0.0131 39 H1 1.4416 4.0683 -1.8517 H 1 noname 0.0653 40 H2 2.7503 1.9262 -1.8692 H 1 noname 0.0624 41 H3 -1.9882 -0.3382 -0.1609 H 1 noname 0.1357 42 H4 1.6092 -0.2247 -1.1612 H 1 noname 0.0639 43 H5 -3.8123 1.1538 0.8314 H 1 noname 0.1274 44 H6 -2.2573 0.3525 0.8314 H 1 noname 0.1274 45 H7 -2.4808 -2.3353 -2.2226 H 1 noname 0.0644 46 H8 2.8933 -2.8335 2.1687 H 1 noname 0.1374 47 H9 0.3509 -5.5088 -2.2126 H 1 noname 0.1537 48 H10 -1.8017 -4.7180 -3.3206 H 1 noname 0.0789 49 H11 2.7743 -1.6895 -1.3642 H 1 noname 0.0657 50 H12 7.2061 -1.2251 1.0606 H 1 noname 0.0654 51 H13 5.7165 -4.0200 3.5312 H 1 noname 0.0535 52 H14 4.8663 -4.2832 1.9897 H 1 noname 0.0535 53 H15 6.5735 -3.7796 1.9897 H 1 noname 0.0535 54 H16 7.2948 0.7382 -1.1911 H 1 noname 0.0330 55 H17 7.7249 -0.9159 -1.9930 H 1 noname 0.0330 56 H18 6.4868 -0.3118 -3.7894 H 1 noname 0.0443 57 H19 5.9047 1.2501 -2.9028 H 1 noname 0.0443 58 H20 2.7185 -1.5748 -2.1907 H 1 noname 0.0527 59 H21 1.7608 -0.3596 -3.2726 H 1 noname 0.0527 60 H22 3.6165 -3.3775 -3.0532 H 1 noname 0.0394 61 H23 3.0423 -4.0580 -4.5945 H 1 noname 0.0394 62 H24 4.2287 -2.7310 -4.5945 H 1 noname 0.0394 63 H25 2.0816 -2.4189 -6.1826 H 1 noname 0.0394 64 H26 1.2485 -0.9960 -5.5121 H 1 noname 0.0394 65 H27 3.0213 -0.9960 -5.6721 H 1 noname 0.0394 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 16 18 1 22 17 21 2 23 19 22 1 24 20 21 1 25 22 23 2 26 22 24 1 27 23 25 1 28 23 26 1 29 24 27 2 30 25 28 1 31 26 29 2 32 27 30 1 33 27 29 1 34 29 31 1 35 30 32 1 36 30 33 1 37 31 33 1 38 32 34 2 39 32 35 1 40 35 36 1 41 36 37 1 42 36 38 1 43 4 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 11 43 1 48 11 44 1 49 17 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 24 49 1 54 26 50 1 55 28 51 1 56 28 52 1 57 28 53 1 58 31 54 1 59 31 55 1 60 33 56 1 61 33 57 1 62 35 58 1 63 35 59 1 64 37 60 1 65 37 61 1 66 37 62 1 67 38 63 1 68 38 64 1 69 38 65 1 @SUBSTRUCTURE 1 noname 1