@MOLECULE 178459 87 94 1 SMALL USER_CHARGES @ATOM 1 F1 0.3746 -4.9598 -10.6507 F 1 noname -0.1578 2 C1 0.6504 -6.1211 -10.1330 C.2 1 noname 0.0560 3 C2 1.8365 -6.3163 -9.3461 C.2 1 noname 0.0423 4 C3 -0.2158 -7.2363 -10.3303 C.2 1 noname 0.0300 5 N1 2.7678 -5.3343 -9.1683 N.3 1 noname -0.0951 6 C4 2.1343 -7.5507 -8.6908 C.2 1 noname -0.0095 7 C5 0.1250 -8.5160 -9.7664 C.2 1 noname -0.0123 8 C6 3.6061 -4.7652 -10.1854 C.2 1 noname 0.1457 9 C7 1.2733 -8.6623 -8.9107 C.2 1 noname -0.0238 10 C8 -0.6695 -9.6839 -10.0575 C.2 1 noname 0.0739 11 O1 4.3675 -5.4288 -10.9218 O.2 1 noname -0.2283 12 O2 3.4597 -3.3304 -10.2511 O.3 1 noname -0.1440 13 N2 -0.9637 -10.4974 -9.0047 N.2 1 noname -0.2346 14 C9 -1.1699 -10.0847 -11.3389 C.2 1 noname 0.0430 15 C10 3.9396 -2.6653 -11.3753 C.2 1 noname -0.0249 16 C11 -1.7112 -11.6317 -9.0638 C.2 1 noname 0.1041 17 C12 -0.8473 -9.3632 -12.6007 C.2 1 noname 0.0378 18 C13 -1.9977 -11.2411 -11.4030 C.2 1 noname 0.1076 19 C14 3.3115 -2.8350 -12.6560 C.2 1 noname -0.0177 20 C15 4.9359 -1.6498 -11.1707 C.2 1 noname -0.0177 21 N3 -2.2305 -11.9594 -10.2771 N.2 1 noname -0.2059 22 N4 -1.9130 -12.4108 -7.9497 N.3 1 noname -0.0527 23 O3 -1.0978 -8.1523 -12.7839 O.2 1 noname -0.2885 24 N5 -0.2006 -10.2231 -13.6156 N.3 1 noname -0.0628 25 O4 -2.6482 -11.6884 -12.5347 O.3 1 noname -0.2253 26 C16 3.7123 -2.0086 -13.7550 C.2 1 noname -0.0521 27 C17 5.3229 -0.8202 -12.2700 C.2 1 noname -0.0521 28 C18 -0.7866 -12.5724 -7.0184 C.3 1 noname 0.0325 29 C19 -3.2190 -13.0589 -7.7703 C.3 1 noname 0.0325 30 C20 -1.1699 -11.0248 -14.3936 C.3 1 noname 0.0351 31 C21 1.1937 -10.2734 -13.8199 C.3 1 noname -0.0053 32 C22 -1.7915 -12.1846 -13.5803 C.3 1 noname 0.0843 33 C23 4.7388 -1.0039 -13.5865 C.2 1 noname -0.0318 34 C24 -1.0637 -13.6436 -5.9056 C.3 1 noname 0.0713 35 C25 -3.2347 -14.0698 -6.5676 C.3 1 noname 0.0713 36 C26 -2.5984 -13.0879 -14.5151 C.3 1 noname -0.0342 37 C27 -0.6391 -12.9299 -12.9039 C.3 1 noname -0.0342 38 N6 5.2927 -0.3165 -14.6965 N.3 1 noname -0.1329 39 O5 -1.9214 -14.6705 -6.4593 O.3 1 noname -0.3721 40 C28 -1.9269 -13.0888 -4.7585 C.3 1 noname -0.0229 41 C29 -3.3785 -13.3689 -5.2031 C.3 1 noname -0.0229 42 C30 5.4357 1.1500 -14.7405 C.3 1 noname 0.0296 43 C31 6.0231 -1.0448 -15.7318 C.3 1 noname 0.0296 44 C32 7.0183 1.4952 -14.8342 C.3 1 noname 0.0712 45 C33 7.5489 -0.5823 -15.6705 C.3 1 noname 0.0712 46 O6 7.7739 0.2889 -14.5373 O.3 1 noname -0.3721 47 C34 7.4926 1.7958 -16.2967 C.3 1 noname -0.0229 48 C35 7.9647 0.4058 -16.7714 C.3 1 noname -0.0229 49 H1 -1.1317 -7.1115 -10.9080 H 1 noname 0.0660 50 H2 2.8419 -5.0053 -8.2163 H 1 noname 0.1397 51 H3 3.0010 -7.6424 -8.0362 H 1 noname 0.0640 52 H4 1.4910 -9.6155 -8.4290 H 1 noname 0.0630 53 H5 2.5347 -3.5872 -12.7933 H 1 noname 0.0650 54 H6 5.3935 -1.5103 -10.1913 H 1 noname 0.0650 55 H7 3.2335 -2.1449 -14.7247 H 1 noname 0.0640 56 H8 6.0682 -0.0426 -12.1034 H 1 noname 0.0640 57 H9 0.0312 -12.9488 -7.6329 H 1 noname 0.0462 58 H10 -0.6951 -11.6066 -6.5216 H 1 noname 0.0462 59 H11 -3.9013 -12.2465 -7.5202 H 1 noname 0.0462 60 H12 -3.3708 -13.6370 -8.6818 H 1 noname 0.0462 61 H13 -1.9810 -10.3370 -14.6327 H 1 noname 0.0465 62 H14 -0.5861 -11.4786 -15.1944 H 1 noname 0.0465 63 H15 1.7018 -10.2917 -12.8557 H 1 noname 0.0399 64 H16 1.4465 -11.1730 -14.3810 H 1 noname 0.0399 65 H17 1.5106 -9.3942 -14.3810 H 1 noname 0.0399 66 H18 -0.1082 -14.0401 -5.5620 H 1 noname 0.0616 67 H19 -4.0192 -14.8051 -6.7463 H 1 noname 0.0616 68 H20 -3.2083 -13.7707 -13.9236 H 1 noname 0.0260 69 H21 -3.2446 -12.4754 -15.1439 H 1 noname 0.0260 70 H22 -1.9171 -13.6612 -15.1439 H 1 noname 0.0260 71 H23 -0.7470 -12.8602 -11.8215 H 1 noname 0.0260 72 H24 -0.6580 -13.9775 -13.2042 H 1 noname 0.0260 73 H25 0.3086 -12.4829 -13.2042 H 1 noname 0.0260 74 H26 -1.7268 -13.6883 -3.8704 H 1 noname 0.0294 75 H27 -1.7880 -12.0081 -4.7292 H 1 noname 0.0294 76 H28 -3.8677 -12.4095 -5.3711 H 1 noname 0.0294 77 H29 -3.8098 -14.0856 -4.5042 H 1 noname 0.0294 78 H30 4.9552 1.4614 -15.6680 H 1 noname 0.0461 79 H31 5.0566 1.5081 -13.7834 H 1 noname 0.0461 80 H32 5.9674 -2.0954 -15.4469 H 1 noname 0.0461 81 H33 5.5981 -0.7138 -16.6794 H 1 noname 0.0461 82 H34 7.2466 2.3046 -14.1407 H 1 noname 0.0616 83 H35 8.1322 -1.5029 -15.6515 H 1 noname 0.0616 84 H36 6.6247 2.0806 -16.8914 H 1 noname 0.0294 85 H37 8.3617 2.4521 -16.2518 H 1 noname 0.0294 86 H38 9.0542 0.4211 -16.8022 H 1 noname 0.0294 87 H39 7.3977 0.1541 -17.6676 H 1 noname 0.0294 @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 32 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 34 40 1 44 35 41 1 45 35 39 1 46 38 42 1 47 38 43 1 48 40 41 1 49 42 44 1 50 43 45 1 51 44 46 1 52 44 47 1 53 45 48 1 54 45 46 1 55 47 48 1 56 4 49 1 57 5 50 1 58 6 51 1 59 9 52 1 60 19 53 1 61 20 54 1 62 26 55 1 63 27 56 1 64 28 57 1 65 28 58 1 66 29 59 1 67 29 60 1 68 30 61 1 69 30 62 1 70 31 63 1 71 31 64 1 72 31 65 1 73 34 66 1 74 35 67 1 75 36 68 1 76 36 69 1 77 36 70 1 78 37 71 1 79 37 72 1 80 37 73 1 81 40 74 1 82 40 75 1 83 41 76 1 84 41 77 1 85 42 78 1 86 42 79 1 87 43 80 1 88 43 81 1 89 44 82 1 90 45 83 1 91 47 84 1 92 47 85 1 93 48 86 1 94 48 87 1 @SUBSTRUCTURE 1 noname 1