@MOLECULE 178246 88 94 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3077 2.5456 -7.6912 F 1 noname -0.1579 2 C1 0.8381 2.0641 -7.3067 C.2 1 noname 0.0542 3 C2 1.5828 1.1749 -8.1469 C.2 1 noname 0.0417 4 C3 1.3876 2.4061 -6.0389 C.2 1 noname 0.0296 5 N1 1.1120 1.0051 -9.4166 N.3 1 noname -0.1113 6 C4 2.7957 0.5311 -7.7099 C.2 1 noname -0.0111 7 C5 2.6570 1.8495 -5.6361 C.2 1 noname -0.0137 8 C6 1.9912 1.2078 -10.5116 C.2 1 noname 0.1223 9 C7 3.3241 0.8715 -6.4464 C.2 1 noname -0.0241 10 C8 3.2721 2.2553 -4.4006 C.2 1 noname 0.0740 11 O1 3.0053 1.9246 -10.3687 O.2 1 noname -0.2541 12 N2 1.7290 0.6058 -11.7615 N.3 1 noname -0.1243 13 N3 2.4327 2.3652 -3.3361 N.2 1 noname -0.2347 14 C9 4.6574 2.5339 -4.1670 C.2 1 noname 0.0430 15 C10 2.6299 0.5714 -12.7727 C.2 1 noname -0.0220 16 C11 2.7940 2.6970 -2.0698 C.2 1 noname 0.1041 17 C12 5.6839 2.5241 -5.2490 C.2 1 noname 0.0384 18 C13 5.0628 2.8312 -2.8325 C.2 1 noname 0.1077 19 C14 2.0386 0.2790 -14.0160 C.2 1 noname 0.0190 20 C15 4.0453 0.8184 -12.6557 C.2 1 noname -0.0183 21 N4 4.1226 2.9057 -1.8530 N.2 1 noname -0.2059 22 N5 1.8401 2.8178 -1.0825 N.3 1 noname -0.0527 23 O2 5.8900 1.5347 -5.9847 O.2 1 noname -0.2883 24 N6 6.4339 3.7890 -5.3717 N.3 1 noname -0.0608 25 O3 6.3731 2.9791 -2.4212 O.3 1 noname -0.2253 26 N7 2.8855 0.2542 -15.0823 N.2 1 noname -0.2579 27 C16 4.9128 0.7755 -13.7692 C.2 1 noname -0.0262 28 C17 0.5442 3.4116 -1.4491 C.3 1 noname 0.0325 29 C18 2.1617 2.3687 0.2782 C.3 1 noname 0.0325 30 C19 7.5621 3.8412 -4.4209 C.3 1 noname 0.0353 31 C20 6.1137 4.8174 -6.2816 C.3 1 noname 0.0034 32 C21 7.0984 4.1000 -2.9673 C.3 1 noname 0.0843 33 C22 4.2564 0.4754 -15.0041 C.2 1 noname 0.0250 34 C23 -0.3282 3.7964 -0.2004 C.3 1 noname 0.0713 35 C24 1.1038 2.8460 1.3416 C.3 1 noname 0.0713 36 C25 5.1379 5.7951 -5.6235 C.3 1 noname -0.0519 37 C26 8.3155 4.3968 -2.0889 C.3 1 noname -0.0342 38 C27 6.1236 5.2783 -3.0156 C.3 1 noname -0.0342 39 N8 4.9455 0.2703 -16.1490 N.3 1 noname -0.1002 40 O4 0.5557 4.1127 0.9022 O.3 1 noname -0.3721 41 C28 -1.1182 2.6027 0.3656 C.3 1 noname -0.0229 42 C29 -0.1560 1.9584 1.3862 C.3 1 noname -0.0229 43 C30 5.2712 1.3497 -17.0623 C.3 1 noname 0.0045 44 C31 5.0988 -1.0935 -16.5628 C.3 1 noname 0.0045 45 C32 5.0646 1.0434 -18.6050 C.3 1 noname -0.0399 46 C33 4.2496 -1.4145 -17.8323 C.3 1 noname -0.0399 47 C34 4.3115 -0.3014 -18.9269 C.3 1 noname -0.0508 48 H1 0.8426 3.0861 -5.3842 H 1 noname 0.0660 49 H2 0.1459 0.7384 -9.5415 H 1 noname 0.1386 50 H3 3.3080 -0.2057 -8.3286 H 1 noname 0.0640 51 H4 4.2362 0.3852 -6.1005 H 1 noname 0.0630 52 H5 0.8364 0.1702 -11.9446 H 1 noname 0.1385 53 H6 0.9748 0.0809 -14.1468 H 1 noname 0.0857 54 H7 4.4787 1.0477 -11.6822 H 1 noname 0.0641 55 H8 5.9843 0.9563 -13.6837 H 1 noname 0.0656 56 H9 0.7982 4.3383 -1.9636 H 1 noname 0.0462 57 H10 0.0158 2.6202 -1.9807 H 1 noname 0.0462 58 H11 2.1083 1.2810 0.2319 H 1 noname 0.0462 59 H12 3.1060 2.8582 0.5166 H 1 noname 0.0462 60 H13 8.0018 2.8441 -4.4425 H 1 noname 0.0465 61 H14 8.1540 4.7045 -4.7252 H 1 noname 0.0465 62 H15 7.0507 5.3436 -6.4638 H 1 noname 0.0433 63 H16 5.5968 4.3238 -7.1046 H 1 noname 0.0433 64 H17 -0.9688 4.6332 -0.4788 H 1 noname 0.0616 65 H18 1.6015 2.9111 2.3092 H 1 noname 0.0616 66 H19 5.2184 5.7144 -4.5395 H 1 noname 0.0243 67 H20 5.3800 6.8123 -5.9311 H 1 noname 0.0243 68 H21 4.1201 5.5549 -5.9311 H 1 noname 0.0243 69 H22 8.0313 4.3275 -1.0389 H 1 noname 0.0260 70 H23 9.1019 3.6725 -2.3010 H 1 noname 0.0260 71 H24 8.6803 5.4018 -2.3010 H 1 noname 0.0260 72 H25 5.8715 5.5831 -1.9999 H 1 noname 0.0260 73 H26 6.5882 6.1129 -3.5406 H 1 noname 0.0260 74 H27 5.2167 4.9783 -3.5406 H 1 noname 0.0260 75 H28 -1.9730 2.9983 0.9142 H 1 noname 0.0294 76 H29 -1.2730 1.8906 -0.4450 H 1 noname 0.0294 77 H30 0.1174 0.9722 1.0111 H 1 noname 0.0294 78 H31 -0.6012 2.0609 2.3759 H 1 noname 0.0294 79 H32 4.5633 2.1336 -16.7932 H 1 noname 0.0435 80 H33 6.3390 1.5025 -16.9058 H 1 noname 0.0435 81 H34 6.1506 -1.1834 -16.8342 H 1 noname 0.0435 82 H35 4.6971 -1.6798 -15.7364 H 1 noname 0.0435 83 H36 4.4150 1.8352 -18.9781 H 1 noname 0.0280 84 H37 6.0659 0.9202 -19.0176 H 1 noname 0.0280 85 H38 4.7049 -2.2983 -18.2792 H 1 noname 0.0280 86 H39 3.2130 -1.4460 -17.4969 H 1 noname 0.0280 87 H40 3.2723 -0.0105 -19.0804 H 1 noname 0.0267 88 H41 4.8777 -0.7510 -19.7426 H 1 noname 0.0267 @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 39 44 1 49 41 42 1 50 43 45 1 51 44 46 1 52 45 47 1 53 46 47 1 54 4 48 1 55 5 49 1 56 6 50 1 57 9 51 1 58 12 52 1 59 19 53 1 60 20 54 1 61 27 55 1 62 28 56 1 63 28 57 1 64 29 58 1 65 29 59 1 66 30 60 1 67 30 61 1 68 31 62 1 69 31 63 1 70 34 64 1 71 35 65 1 72 36 66 1 73 36 67 1 74 36 68 1 75 37 69 1 76 37 70 1 77 37 71 1 78 38 72 1 79 38 73 1 80 38 74 1 81 41 75 1 82 41 76 1 83 42 77 1 84 42 78 1 85 43 79 1 86 43 80 1 87 44 81 1 88 44 82 1 89 45 83 1 90 45 84 1 91 46 85 1 92 46 86 1 93 47 87 1 94 47 88 1 @SUBSTRUCTURE 1 noname 1