@MOLECULE 245543 68 72 1 SMALL USER_CHARGES @ATOM 1 F1 6.0151 5.0881 0.5506 F 1 noname -0.1601 2 C1 4.8736 4.4857 0.7135 C.2 1 noname 0.0513 3 C2 4.2586 4.5244 2.0131 C.2 1 noname 0.0217 4 C3 4.2952 3.8219 -0.3998 C.2 1 noname 0.0438 5 C4 4.8461 5.2064 3.1415 C.2 1 noname -0.0181 6 C5 3.0100 3.8575 2.1898 C.2 1 noname 0.0023 7 C6 3.0495 3.1708 -0.1769 C.2 1 noname 0.0379 8 C7 5.6416 6.3867 2.9464 C.2 1 noname 0.0231 9 C8 4.6802 4.7595 4.5066 C.2 1 noname -0.0131 10 C9 2.4113 3.1725 1.1138 C.2 1 noname 0.0149 11 N1 2.4518 2.5398 -1.2337 N.2 1 noname -0.2400 12 N2 6.1995 7.0039 4.0360 N.2 1 noname -0.2215 13 C10 5.2577 5.4088 5.6273 C.2 1 noname 0.0092 14 C11 1.1766 2.4814 1.2203 C.2 1 noname 0.0298 15 C12 1.2531 1.8899 -1.1681 C.2 1 noname 0.0273 16 C13 6.0358 6.5603 5.3278 C.2 1 noname 0.0633 17 N3 0.3283 2.2304 2.2420 N.3 1 noname -0.1045 18 C14 0.6186 1.8749 0.0926 C.2 1 noname 0.0322 19 O1 6.6286 7.2348 6.3358 O.3 1 noname -0.2416 20 C15 -0.7196 1.5325 1.7387 C.2 1 noname 0.1303 21 C16 0.5772 2.5832 3.6094 C.3 1 noname 0.0261 22 N4 -0.5454 1.3167 0.4303 N.3 1 noname -0.1059 23 C17 7.9254 6.7027 6.5632 C.3 1 noname 0.0563 24 O2 -1.7063 1.1465 2.4019 O.2 1 noname -0.2510 25 C18 1.3930 1.5268 4.3419 C.3 1 noname -0.0101 26 C19 -0.5858 2.9149 4.5494 C.3 1 noname -0.0340 27 C20 -1.4258 0.6291 -0.4301 C.3 1 noname 0.0008 28 C21 8.5972 7.4673 7.7055 C.3 1 noname -0.0162 29 C22 1.3909 2.0792 5.7611 C.3 1 noname 0.0588 30 C23 0.0381 2.8007 5.9445 C.3 1 noname -0.0252 31 C24 9.9944 6.8939 7.9506 C.3 1 noname -0.0002 32 O3 2.4496 3.0143 5.9066 O.3 1 noname -0.3812 33 N5 10.6364 7.6245 9.0422 N.3 1 noname -0.3092 34 C25 2.4477 3.5294 7.2299 C.3 1 noname 0.0359 35 C26 11.9715 7.0767 9.2763 C.3 1 noname -0.0136 36 C27 10.7454 9.0379 8.6848 C.3 1 noname -0.0136 37 H1 4.7821 3.8126 -1.3749 H 1 noname 0.0676 38 H2 2.5081 3.8715 3.1573 H 1 noname 0.0637 39 H3 5.8236 6.8180 1.9620 H 1 noname 0.0846 40 H4 4.0786 3.8723 4.7044 H 1 noname 0.0631 41 H5 5.1138 5.0487 6.6460 H 1 noname 0.0667 42 H6 0.8335 1.4180 -2.0566 H 1 noname 0.0857 43 H7 1.0893 3.5090 3.3474 H 1 noname 0.0477 44 H8 7.7648 5.6761 6.8924 H 1 noname 0.0573 45 H9 8.4853 6.9007 5.6492 H 1 noname 0.0573 46 H10 0.8335 0.5914 4.3342 H 1 noname 0.0309 47 H11 2.4143 1.5541 3.9618 H 1 noname 0.0309 48 H12 -0.8634 3.9565 4.3880 H 1 noname 0.0284 49 H13 -1.3349 2.1294 4.4493 H 1 noname 0.0284 50 H14 -2.1468 0.0659 0.1624 H 1 noname 0.0404 51 H15 -1.9534 1.3462 -1.0588 H 1 noname 0.0404 52 H16 -0.8577 -0.0565 -1.0588 H 1 noname 0.0404 53 H17 8.7337 8.4922 7.3608 H 1 noname 0.0303 54 H18 8.0132 7.2677 8.6040 H 1 noname 0.0303 55 H19 1.5926 1.3170 6.5137 H 1 noname 0.0603 56 H20 0.2498 3.8130 6.2886 H 1 noname 0.0293 57 H21 -0.6050 2.1477 6.5345 H 1 noname 0.0293 58 H22 9.8723 5.8705 8.3052 H 1 noname 0.0431 59 H23 10.5928 7.0951 7.0620 H 1 noname 0.0431 60 H24 2.4466 2.7035 7.9412 H 1 noname 0.0529 61 H25 3.3374 4.1400 7.3834 H 1 noname 0.0529 62 H26 1.5575 4.1400 7.3808 H 1 noname 0.0529 63 H27 12.1510 7.0030 10.3489 H 1 noname 0.0394 64 H28 12.0416 6.0859 8.8273 H 1 noname 0.0394 65 H29 12.7173 7.7326 8.8273 H 1 noname 0.0394 66 H30 10.7918 9.6397 9.5925 H 1 noname 0.0394 67 H31 11.6502 9.1956 8.0978 H 1 noname 0.0394 68 H32 9.8755 9.3324 8.0978 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 7 10 1 12 8 12 1 13 9 13 2 14 10 14 2 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 14 18 1 20 15 18 2 21 16 19 1 22 17 20 1 23 21 17 1 24 18 22 1 25 19 23 1 26 20 24 2 27 20 22 1 28 21 25 1 29 21 26 1 30 22 27 1 31 23 28 1 32 29 25 1 33 26 30 1 34 28 31 1 35 29 32 1 36 29 30 1 37 31 33 1 38 32 34 1 39 33 35 1 40 33 36 1 41 4 37 1 42 6 38 1 43 8 39 1 44 9 40 1 45 13 41 1 46 15 42 1 47 21 43 1 48 23 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 34 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1