@MOLECULE 116134 59 63 1 SMALL USER_CHARGES @ATOM 1 F1 4.0952 8.2636 5.0371 F 1 noname -0.1548 2 C1 2.8394 7.9412 4.9291 C.2 1 noname 0.0795 3 C2 2.1160 7.4187 6.0385 C.2 1 noname 0.0913 4 C3 2.1488 8.0976 3.7082 C.2 1 noname 0.0265 5 C4 0.7151 7.0938 5.9708 C.2 1 noname 0.0795 6 C5 2.9156 7.2005 7.2749 C.2 1 noname 0.0478 7 C6 0.7491 7.7391 3.5846 C.2 1 noname 0.0121 8 F2 0.0829 6.6629 7.0230 F 1 noname -0.1548 9 C7 0.0393 7.2519 4.7387 C.2 1 noname 0.0265 10 O1 4.1649 7.2147 7.3140 O.2 1 noname -0.2878 11 N1 2.0518 6.9649 8.4501 N.3 1 noname -0.0612 12 C8 0.0442 7.8613 2.3085 C.2 1 noname 0.0478 13 C9 2.5241 7.0930 9.8340 C.3 1 noname 0.0155 14 C10 1.3817 5.6602 8.6641 C.3 1 noname 0.0155 15 N2 -1.2780 7.4464 2.2787 N.2 1 noname -0.2213 16 C11 0.5712 8.3779 1.0605 C.2 1 noname 0.0415 17 C12 1.4267 6.0635 10.1259 C.3 1 noname 0.0222 18 C13 -2.0743 7.5110 1.1791 C.2 1 noname 0.0456 19 C14 1.7758 8.8093 0.8743 C.1 1 noname -0.0100 20 C15 -0.2650 8.4407 -0.0786 C.2 1 noname 0.0371 21 C16 0.1384 6.5508 10.7818 C.3 1 noname 0.0073 22 C17 1.5596 4.9915 11.1855 C.3 1 noname 0.0073 23 N3 -1.5506 8.0103 0.0207 N.2 1 noname -0.2300 24 C18 2.9135 9.1695 0.8344 C.1 1 noname -0.0269 25 C19 0.2457 8.9606 -1.3437 C.3 1 noname 0.0467 26 N4 0.2917 5.4723 11.7780 N.3 1 noname -0.3049 27 C20 4.1534 9.5234 0.9066 C.2 1 noname -0.0258 28 C21 -0.5787 10.1788 -1.7644 C.3 1 noname -0.0597 29 C22 0.5583 6.0564 13.0915 C.3 1 noname -0.0133 30 C23 5.2103 8.5738 0.8715 C.2 1 noname 0.0129 31 C24 4.4970 10.9116 0.9552 C.2 1 noname -0.0243 32 N5 6.5057 9.0427 0.8288 N.2 1 noname -0.2633 33 C25 5.8438 11.3863 0.9113 C.2 1 noname -0.0315 34 C26 6.8391 10.3846 0.8366 C.2 1 noname 0.0173 35 N6 8.1288 10.7423 0.7722 N.3 1 noname -0.1209 36 H1 2.6993 8.4974 2.8566 H 1 noname 0.0660 37 H2 -1.0196 7.0003 4.6792 H 1 noname 0.0660 38 H3 3.5240 6.6760 9.9543 H 1 noname 0.0443 39 H4 2.2898 8.0745 10.2461 H 1 noname 0.0443 40 H5 0.3653 5.6610 8.2701 H 1 noname 0.0443 41 H6 2.0489 4.8256 8.4488 H 1 noname 0.0443 42 H7 -3.1087 7.1703 1.2252 H 1 noname 0.1061 43 H8 0.2741 7.5271 11.2472 H 1 noname 0.0437 44 H9 -0.7264 6.3663 10.1445 H 1 noname 0.0437 45 H10 1.4331 3.9968 10.7580 H 1 noname 0.0437 46 H11 2.3985 5.1963 11.8505 H 1 noname 0.0437 47 H12 1.2598 9.3040 -1.1392 H 1 noname 0.0329 48 H13 0.0742 8.1764 -2.0811 H 1 noname 0.0329 49 H14 -0.9329 10.7022 -0.8763 H 1 noname 0.0234 50 H15 0.0417 10.8499 -2.3584 H 1 noname 0.0234 51 H16 -1.4324 9.8523 -2.3584 H 1 noname 0.0234 52 H17 0.7062 5.2595 13.8202 H 1 noname 0.0394 53 H18 1.4559 6.6726 13.0397 H 1 noname 0.0394 54 H19 -0.2885 6.6726 13.3937 H 1 noname 0.0394 55 H20 5.0296 7.4989 0.8772 H 1 noname 0.0853 56 H21 3.6929 11.6438 1.0292 H 1 noname 0.0637 57 H22 6.0962 12.4464 0.9335 H 1 noname 0.0656 58 H23 8.8487 10.0342 0.7480 H 1 noname 0.1257 59 H24 8.3811 11.7199 0.7480 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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 2 22 17 21 1 23 17 22 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 26 1 30 24 27 1 31 25 28 1 32 26 29 1 33 27 30 2 34 27 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 9 37 1 42 13 38 1 43 13 39 1 44 14 40 1 45 14 41 1 46 18 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 22 46 1 51 25 47 1 52 25 48 1 53 28 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 31 56 1 61 33 57 1 62 35 58 1 63 35 59 1 @SUBSTRUCTURE 1 noname 1