@MOLECULE 116119 56 60 1 SMALL USER_CHARGES @ATOM 1 F1 4.0948 8.2640 5.0372 F 1 noname -0.1568 2 C1 2.8392 7.9410 4.9290 C.2 1 noname 0.0676 3 C2 2.1159 7.4179 6.0382 C.2 1 noname 0.0465 4 C3 2.1487 8.0973 3.7081 C.2 1 noname 0.0321 5 C4 2.9154 7.1998 7.2746 C.2 1 noname 0.0321 6 C5 0.7152 7.0923 5.9702 C.2 1 noname 0.0036 7 C6 0.7492 7.7381 3.5842 C.2 1 noname -0.0001 8 O1 4.1647 7.2147 7.3139 O.2 1 noname -0.2913 9 N1 2.0517 6.9636 8.4497 N.3 1 noname -0.0641 10 C7 0.0395 7.2503 4.7381 C.2 1 noname -0.0216 11 C8 0.0444 7.8602 2.3080 C.2 1 noname 0.0476 12 C9 2.5237 7.0916 9.8336 C.3 1 noname 0.0155 13 C10 1.3821 5.6584 8.6633 C.3 1 noname 0.0155 14 N2 -1.2776 7.4447 2.2780 N.2 1 noname -0.2222 15 C11 0.5713 8.3774 1.0602 C.2 1 noname 0.0406 16 C12 1.4267 6.0615 10.1252 C.3 1 noname 0.0217 17 C13 -2.0738 7.5091 1.1783 C.2 1 noname 0.0454 18 C14 1.7757 8.8094 0.8742 C.1 1 noname -0.0101 19 C15 -0.2648 8.4399 -0.0790 C.2 1 noname 0.0370 20 C16 0.1381 6.5480 10.7811 C.3 1 noname 0.0046 21 C17 1.5600 4.9893 11.1846 C.3 1 noname 0.0046 22 N3 -1.5501 8.0089 0.0200 N.2 1 noname -0.2309 23 C18 2.9132 9.1702 0.8345 C.1 1 noname -0.0269 24 C19 0.2458 8.9603 -1.3439 C.3 1 noname 0.0467 25 N4 0.2919 5.4694 11.7770 N.3 1 noname -0.3153 26 C20 4.1530 9.5247 0.9070 C.2 1 noname -0.0258 27 C21 -0.5792 10.1783 -1.7645 C.3 1 noname -0.0597 28 C22 5.2103 8.5757 0.8718 C.2 1 noname 0.0129 29 C23 4.4958 10.9131 0.9559 C.2 1 noname -0.0243 30 N5 6.5055 9.0452 0.8294 N.2 1 noname -0.2633 31 C24 5.8424 11.3884 0.9123 C.2 1 noname -0.0315 32 C25 6.8382 10.3873 0.8376 C.2 1 noname 0.0173 33 N6 8.1278 10.7456 0.7734 N.3 1 noname -0.1209 34 H1 2.6991 8.4976 2.8566 H 1 noname 0.0660 35 H2 0.1717 6.7297 6.8428 H 1 noname 0.0631 36 H3 -1.0193 6.9982 4.6784 H 1 noname 0.0629 37 H4 3.5238 6.6751 9.9540 H 1 noname 0.0443 38 H5 2.2888 8.0729 10.2459 H 1 noname 0.0443 39 H6 0.3659 5.6588 8.2692 H 1 noname 0.0443 40 H7 2.0498 4.8242 8.4480 H 1 noname 0.0443 41 H8 -3.1080 7.1679 1.2241 H 1 noname 0.1061 42 H9 0.2732 7.5242 11.2467 H 1 noname 0.0435 43 H10 -0.7265 6.3632 10.1436 H 1 noname 0.0435 44 H11 1.4341 3.9947 10.7569 H 1 noname 0.0435 45 H12 2.3988 5.1944 11.8498 H 1 noname 0.0435 46 H13 1.2597 9.3042 -1.1392 H 1 noname 0.0329 47 H14 0.0748 8.1763 -2.0815 H 1 noname 0.0329 48 H15 -0.2624 5.1716 12.5671 H 1 noname 0.1222 49 H16 -0.9335 10.7014 -0.8763 H 1 noname 0.0234 50 H17 0.0410 10.8497 -2.3584 H 1 noname 0.0234 51 H18 -1.4327 9.8515 -2.3584 H 1 noname 0.0234 52 H19 5.0302 7.5007 0.8773 H 1 noname 0.0853 53 H20 3.6913 11.6449 1.0300 H 1 noname 0.0637 54 H21 6.0943 12.4487 0.9347 H 1 noname 0.0656 55 H22 8.8480 10.0380 0.7493 H 1 noname 0.1257 56 H23 8.3796 11.7234 0.7493 H 1 noname 0.1257 @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 12 16 1 17 13 16 1 18 14 17 1 19 15 18 1 20 15 19 2 21 16 20 1 22 16 21 1 23 17 22 2 24 18 23 3 25 19 24 1 26 19 22 1 27 20 25 1 28 21 25 1 29 23 26 1 30 24 27 1 31 26 28 2 32 26 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 4 34 1 39 6 35 1 40 10 36 1 41 12 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 17 41 1 46 20 42 1 47 20 43 1 48 21 44 1 49 21 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 31 54 1 59 33 55 1 60 33 56 1 @SUBSTRUCTURE 1 noname 1