@MOLECULE 178237 92 98 1 SMALL USER_CHARGES @ATOM 1 F1 6.5663 -8.2607 -9.4425 F 1 noname -0.1579 2 C1 5.3902 -8.3416 -9.9928 C.2 1 noname 0.0542 3 C2 4.6663 -7.1596 -10.3549 C.2 1 noname 0.0417 4 C3 4.7892 -9.6097 -10.2506 C.2 1 noname 0.0296 5 N1 5.3387 -5.9675 -10.2581 N.3 1 noname -0.1113 6 C4 3.3172 -7.2090 -10.8487 C.2 1 noname -0.0111 7 C5 3.4769 -9.6669 -10.8528 C.2 1 noname -0.0137 8 C6 5.3628 -5.0663 -11.3584 C.2 1 noname 0.1225 9 C7 2.7249 -8.4727 -11.0900 C.2 1 noname -0.0241 10 C8 2.8952 -10.9355 -11.2089 C.2 1 noname 0.0740 11 O1 5.1027 -5.5005 -12.5013 O.2 1 noname -0.2540 12 N2 5.6733 -3.6869 -11.2004 N.3 1 noname -0.1206 13 N3 3.0558 -11.9326 -10.3008 N.2 1 noname -0.2347 14 C9 2.1543 -11.2526 -12.3957 C.2 1 noname 0.0430 15 C10 5.4528 -2.7446 -12.1753 C.2 1 noname -0.0012 16 C11 2.5642 -13.1939 -10.4053 C.2 1 noname 0.1041 17 C12 1.9552 -10.2827 -13.5121 C.2 1 noname 0.0384 18 C13 1.5854 -12.5518 -12.5000 C.2 1 noname 0.1077 19 C14 5.9455 -1.4349 -11.9123 C.2 1 noname 0.0303 20 C15 4.7025 -2.9838 -13.3784 C.2 1 noname -0.0056 21 N4 1.8163 -13.4624 -11.5144 N.2 1 noname -0.2059 22 N5 2.8332 -14.1299 -9.4317 N.3 1 noname -0.0527 23 O2 1.4419 -9.1543 -13.3520 O.2 1 noname -0.2883 24 N6 2.4200 -10.7780 -14.8229 N.3 1 noname -0.0608 25 O3 0.7274 -12.9612 -13.5055 O.3 1 noname -0.2253 26 N7 5.6876 -0.4786 -12.8517 N.2 1 noname -0.2185 27 C16 4.4457 -1.9868 -14.3307 C.2 1 noname 0.0120 28 C17 4.1739 -14.1215 -8.8218 C.3 1 noname 0.0325 29 C18 1.7893 -15.0933 -9.0586 C.3 1 noname 0.0325 30 C19 1.3927 -11.6096 -15.4802 C.3 1 noname 0.0353 31 C20 3.6849 -10.4928 -15.3768 C.3 1 noname 0.0034 32 C21 1.2719 -13.0137 -14.8406 C.3 1 noname 0.0843 33 C22 5.0189 -0.7242 -14.0322 C.2 1 noname 0.0580 34 C23 4.4739 -15.4157 -7.9841 C.3 1 noname 0.0713 35 C24 2.3388 -16.2740 -8.1751 C.3 1 noname 0.0713 36 C25 4.6861 -11.5644 -14.9405 C.3 1 noname -0.0519 37 C26 0.3854 -13.8994 -15.7185 C.3 1 noname -0.0342 38 C27 2.6928 -13.5675 -14.7175 C.3 1 noname -0.0342 39 O4 5.0176 0.2682 -14.9860 O.3 1 noname -0.2403 40 O5 3.7182 -16.5166 -8.5448 O.3 1 noname -0.3721 41 C28 3.9075 -15.3453 -6.5544 C.3 1 noname -0.0229 42 C29 2.4751 -15.9054 -6.6840 C.3 1 noname -0.0229 43 C30 6.2223 0.1614 -15.8364 C.3 1 noname 0.0684 44 C31 6.0837 1.0555 -17.1257 C.3 1 noname -0.0132 45 C32 7.6000 0.3273 -15.0639 C.3 1 noname -0.0132 46 C33 7.3064 1.9157 -17.5272 C.3 1 noname 0.0004 47 C34 8.0729 1.7950 -15.0414 C.3 1 noname 0.0004 48 N8 8.2036 2.3696 -16.4115 N.3 1 noname -0.3061 49 C35 8.1820 3.8292 -16.3319 C.3 1 noname -0.0133 50 H1 5.3255 -10.5225 -9.9911 H 1 noname 0.0660 51 H2 5.8090 -5.7565 -9.3895 H 1 noname 0.1386 52 H3 2.7494 -6.2980 -11.0380 H 1 noname 0.0640 53 H4 1.6992 -8.5257 -11.4551 H 1 noname 0.0630 54 H5 6.0780 -3.3538 -10.3370 H 1 noname 0.1385 55 H6 6.5055 -1.1713 -11.0152 H 1 noname 0.0857 56 H7 4.3054 -3.9786 -13.5802 H 1 noname 0.0641 57 H8 3.8522 -2.1766 -15.2250 H 1 noname 0.0667 58 H9 4.8639 -14.1162 -9.6656 H 1 noname 0.0462 59 H10 4.1580 -13.2830 -8.1255 H 1 noname 0.0462 60 H11 1.0927 -14.5239 -8.4433 H 1 noname 0.0462 61 H12 1.4565 -15.5224 -10.0038 H 1 noname 0.0462 62 H13 0.4488 -11.0949 -15.3003 H 1 noname 0.0465 63 H14 1.7494 -11.7533 -16.5001 H 1 noname 0.0465 64 H15 3.5517 -10.5713 -16.4558 H 1 noname 0.0433 65 H16 3.9872 -9.5444 -14.9326 H 1 noname 0.0433 66 H17 5.5496 -15.5906 -8.0048 H 1 noname 0.0616 67 H18 1.6974 -17.1411 -8.3329 H 1 noname 0.0616 68 H19 4.7238 -11.6047 -13.8519 H 1 noname 0.0243 69 H20 4.3735 -12.5335 -15.3294 H 1 noname 0.0243 70 H21 5.6742 -11.3183 -15.3294 H 1 noname 0.0243 71 H22 -0.2423 -14.5264 -15.0852 H 1 noname 0.0260 72 H23 -0.2456 -13.2717 -16.3478 H 1 noname 0.0260 73 H24 1.0124 -14.5309 -16.3478 H 1 noname 0.0260 74 H25 2.9532 -13.6689 -13.6640 H 1 noname 0.0260 75 H26 2.7456 -14.5432 -15.2004 H 1 noname 0.0260 76 H27 3.3919 -12.8848 -15.2004 H 1 noname 0.0260 77 H28 4.4815 -16.0334 -5.9337 H 1 noname 0.0294 78 H29 3.8324 -14.2940 -6.2765 H 1 noname 0.0294 79 H30 1.7788 -15.0930 -6.4763 H 1 noname 0.0294 80 H31 2.4238 -16.8283 -6.1064 H 1 noname 0.0294 81 H32 6.1915 -0.8862 -16.1360 H 1 noname 0.0610 82 H33 5.9540 0.3560 -17.9515 H 1 noname 0.0306 83 H34 5.3006 1.7778 -16.8952 H 1 noname 0.0306 84 H35 7.4118 0.0616 -14.0237 H 1 noname 0.0306 85 H36 8.3505 -0.2160 -15.6380 H 1 noname 0.0306 86 H37 7.9353 1.2710 -18.1411 H 1 noname 0.0431 87 H38 6.8986 2.8365 -17.9442 H 1 noname 0.0431 88 H39 7.2853 2.3719 -14.5567 H 1 noname 0.0431 89 H40 9.0813 1.7942 -14.6276 H 1 noname 0.0431 90 H41 8.1775 4.1360 -15.2859 H 1 noname 0.0394 91 H42 9.0662 4.2331 -16.8251 H 1 noname 0.0394 92 H43 7.2864 4.2068 -16.8251 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 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 39 43 1 48 41 42 1 49 43 44 1 50 43 45 1 51 44 46 1 52 45 47 1 53 46 48 1 54 47 48 1 55 48 49 1 56 4 50 1 57 5 51 1 58 6 52 1 59 9 53 1 60 12 54 1 61 19 55 1 62 20 56 1 63 27 57 1 64 28 58 1 65 28 59 1 66 29 60 1 67 29 61 1 68 30 62 1 69 30 63 1 70 31 64 1 71 31 65 1 72 34 66 1 73 35 67 1 74 36 68 1 75 36 69 1 76 36 70 1 77 37 71 1 78 37 72 1 79 37 73 1 80 38 74 1 81 38 75 1 82 38 76 1 83 41 77 1 84 41 78 1 85 42 79 1 86 42 80 1 87 43 81 1 88 44 82 1 89 44 83 1 90 45 84 1 91 45 85 1 92 46 86 1 93 46 87 1 94 47 88 1 95 47 89 1 96 49 90 1 97 49 91 1 98 49 92 1 @SUBSTRUCTURE 1 noname 1