@MOLECULE 116033 64 67 1 SMALL USER_CHARGES @ATOM 1 F1 2.6730 -2.0952 3.1676 F 1 noname -0.1568 2 C1 1.5760 -1.3961 3.1909 C.2 1 noname 0.0676 3 C2 1.3077 -0.4743 4.2417 C.2 1 noname 0.0465 4 C3 0.6006 -1.5216 2.1719 C.2 1 noname 0.0321 5 C4 2.3236 -0.3756 5.2986 C.2 1 noname 0.0322 6 C5 0.1108 0.3021 4.3325 C.2 1 noname 0.0037 7 C6 -0.6080 -0.7455 2.1974 C.2 1 noname -0.0001 8 O1 2.6699 -1.3911 5.9400 O.2 1 noname -0.2913 9 N1 2.9384 0.9546 5.5977 N.3 1 noname -0.0639 10 C7 -0.8417 0.1755 3.2920 C.2 1 noname -0.0216 11 C8 -1.5983 -0.9003 1.1429 C.2 1 noname 0.0476 12 C9 3.7150 0.8081 6.8336 C.3 1 noname 0.0218 13 C10 2.0483 2.0750 5.9940 C.3 1 noname 0.0077 14 N2 -2.6858 -0.0612 1.2398 N.2 1 noname -0.2222 15 C11 -1.5505 -1.8366 0.0435 C.2 1 noname 0.0406 16 C12 2.7564 1.0367 8.0157 C.3 1 noname 0.0235 17 C13 1.6579 1.9417 7.4712 C.3 1 noname -0.0229 18 C14 -3.7346 -0.0495 0.3714 C.2 1 noname 0.0454 19 C15 -0.6353 -2.7445 -0.2772 C.1 1 noname -0.0101 20 C16 -2.6427 -1.8059 -0.8403 C.2 1 noname 0.0370 21 N3 3.4478 1.6753 9.1253 N.3 1 noname -0.3050 22 N4 -3.6759 -0.9407 -0.6591 N.2 1 noname -0.2309 23 C17 0.1640 -3.5847 -0.6137 C.1 1 noname -0.0268 24 C18 -2.6685 -2.7221 -1.9767 C.3 1 noname 0.0467 25 C19 2.5124 1.8786 10.2303 C.3 1 noname -0.0133 26 C20 4.5487 0.8220 9.5694 C.3 1 noname -0.0133 27 C21 1.0553 -4.5057 -0.9726 C.2 1 noname -0.0250 28 C22 -3.9030 -3.6207 -1.8794 C.3 1 noname -0.0597 29 C23 2.3422 -4.5323 -0.3489 C.2 1 noname 0.0133 30 C24 0.7576 -5.4855 -1.9770 C.2 1 noname -0.0239 31 N5 3.2313 -5.5104 -0.7556 N.2 1 noname -0.2618 32 C25 1.6910 -6.4860 -2.3811 C.2 1 noname -0.0301 33 C26 2.9522 -6.4558 -1.7209 C.2 1 noname 0.0185 34 N6 3.8851 -7.3621 -2.0431 N.3 1 noname -0.1129 35 C27 5.0350 -6.7026 -2.5235 C.3 1 noname -0.0101 36 H1 0.7822 -2.2239 1.3583 H 1 noname 0.0660 37 H2 -0.0708 0.9726 5.1725 H 1 noname 0.0631 38 H3 -1.7467 0.7817 3.3334 H 1 noname 0.0629 39 H4 4.0475 -0.2295 6.8664 H 1 noname 0.0452 40 H5 4.4474 1.6153 6.8338 H 1 noname 0.0452 41 H6 2.6447 2.9823 5.8987 H 1 noname 0.0436 42 H7 1.1368 1.9580 5.4078 H 1 noname 0.0436 43 H8 2.3694 0.1143 8.4487 H 1 noname 0.0480 44 H9 1.7576 2.9195 7.9426 H 1 noname 0.0296 45 H10 0.7125 1.4024 7.5295 H 1 noname 0.0296 46 H11 -4.5740 0.6349 0.4944 H 1 noname 0.1061 47 H12 -2.7848 -2.0977 -2.8626 H 1 noname 0.0329 48 H13 -1.7894 -3.3576 -1.8695 H 1 noname 0.0329 49 H14 2.1876 0.9114 10.6140 H 1 noname 0.0394 50 H15 3.0053 2.4380 11.0254 H 1 noname 0.0394 51 H16 1.6468 2.4380 9.8754 H 1 noname 0.0394 52 H17 4.5756 0.8011 10.6589 H 1 noname 0.0394 53 H18 4.4004 -0.1892 9.1903 H 1 noname 0.0394 54 H19 5.4909 1.2176 9.1903 H 1 noname 0.0394 55 H20 -4.1433 -3.7956 -0.8307 H 1 noname 0.0234 56 H21 -4.7463 -3.1338 -2.3691 H 1 noname 0.0234 57 H22 -3.6988 -4.5729 -2.3691 H 1 noname 0.0234 58 H23 2.6396 -3.8209 0.4216 H 1 noname 0.0853 59 H24 -0.2219 -5.4690 -2.4548 H 1 noname 0.0637 60 H25 1.4554 -7.2264 -3.1455 H 1 noname 0.0656 61 H26 3.7472 -8.3576 -1.9424 H 1 noname 0.1292 62 H27 5.6351 -6.3585 -1.6812 H 1 noname 0.0396 63 H28 5.6223 -7.3918 -3.1304 H 1 noname 0.0396 64 H29 4.7367 -5.8478 -3.1304 H 1 noname 0.0396 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 16 12 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 17 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 32 60 1 64 34 61 1 65 35 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1