@MOLECULE 178475 90 97 1 SMALL USER_CHARGES @ATOM 1 F1 -5.1203 -1.9230 -10.5407 F 1 noname -0.1579 2 C1 -4.7537 -3.1707 -10.5786 C.2 1 noname 0.0542 3 C2 -4.0473 -3.6941 -11.7090 C.2 1 noname 0.0417 4 C3 -5.0443 -4.0485 -9.4988 C.2 1 noname 0.0296 5 N1 -3.6375 -2.7915 -12.6453 N.3 1 noname -0.1114 6 C4 -3.7249 -5.0955 -11.8369 C.2 1 noname -0.0111 7 C5 -4.6371 -5.4317 -9.5729 C.2 1 noname -0.0137 8 C6 -2.2611 -2.7041 -13.0006 C.2 1 noname 0.1220 9 C7 -4.0304 -5.9582 -10.7669 C.2 1 noname -0.0241 10 C8 -4.8469 -6.3069 -8.4590 C.2 1 noname 0.0740 11 O1 -1.3920 -3.0687 -12.1795 O.2 1 noname -0.2541 12 N2 -1.8543 -2.2083 -14.2762 N.3 1 noname -0.1227 13 N3 -6.0529 -6.1982 -7.8401 N.2 1 noname -0.2347 14 C9 -3.9373 -7.2921 -7.9418 C.2 1 noname 0.0430 15 C10 -0.5938 -2.3558 -14.7881 C.2 1 noname -0.0058 16 C11 -6.4792 -6.9527 -6.7945 C.2 1 noname 0.1041 17 C12 -2.5545 -7.4767 -8.4686 C.2 1 noname 0.0384 18 C13 -4.3886 -8.1226 -6.8825 C.2 1 noname 0.1077 19 C14 -0.2476 -1.4785 -15.8634 C.2 1 noname -0.0092 20 C15 0.3515 -3.3248 -14.3013 C.2 1 noname -0.0341 21 N4 -5.6276 -7.9187 -6.3552 N.2 1 noname -0.2059 22 N5 -7.7097 -6.7208 -6.2205 N.3 1 noname -0.0527 23 O2 -2.3070 -7.7165 -9.6702 O.2 1 noname -0.2883 24 N6 -1.5051 -7.3495 -7.4376 N.3 1 noname -0.0608 25 O3 -3.6909 -9.2001 -6.3696 O.3 1 noname -0.2253 26 C16 1.0670 -1.6105 -16.3880 C.2 1 noname 0.0322 27 C17 1.6515 -3.4204 -14.8339 C.2 1 noname -0.0001 28 C18 -8.1575 -5.3245 -6.0976 C.3 1 noname 0.0325 29 C19 -8.4976 -7.8647 -5.7445 C.3 1 noname 0.0325 30 C20 -1.3054 -8.6097 -6.6937 C.3 1 noname 0.0353 31 C21 -0.7797 -6.1655 -7.1925 C.3 1 noname 0.0034 32 C22 -2.4513 -8.9014 -5.6962 C.3 1 noname 0.0843 33 N7 1.9299 -2.5503 -15.8453 N.2 1 noname -0.2661 34 N8 1.5221 -0.9375 -17.4606 N.3 1 noname -0.0946 35 C23 -9.4097 -5.1634 -5.1636 C.3 1 noname 0.0713 36 C24 -9.7277 -7.4311 -4.8646 C.3 1 noname 0.0713 37 C25 -1.5115 -5.3273 -6.1424 C.3 1 noname -0.0519 38 C26 -2.0607 -10.0789 -4.8008 C.3 1 noname -0.0342 39 C27 -2.6792 -7.6190 -4.8935 C.3 1 noname -0.0342 40 C28 2.1249 0.3821 -17.2734 C.3 1 noname 0.0310 41 C29 1.6172 -1.7068 -18.6910 C.3 1 noname 0.0310 42 O4 -9.3806 -6.2115 -4.1645 O.3 1 noname -0.3721 43 C30 -10.7327 -5.4600 -5.8918 C.3 1 noname -0.0229 44 C31 -10.9401 -6.9779 -5.7017 C.3 1 noname -0.0229 45 C32 3.4127 0.5107 -18.1838 C.3 1 noname 0.0713 46 C33 2.9443 -1.3854 -19.4522 C.3 1 noname 0.0713 47 O5 3.9263 -0.7666 -18.5760 O.3 1 noname -0.3721 48 C34 3.0371 1.0673 -19.5677 C.3 1 noname -0.0229 49 C35 2.8259 -0.1960 -20.4269 C.3 1 noname -0.0229 50 H1 -5.5726 -3.6660 -8.6255 H 1 noname 0.0660 51 H2 -4.3390 -2.1997 -13.0669 H 1 noname 0.1386 52 H3 -3.2548 -5.4988 -12.7338 H 1 noname 0.0640 53 H4 -3.8004 -7.0195 -10.8616 H 1 noname 0.0630 54 H5 -2.5106 -1.7137 -14.8634 H 1 noname 0.1385 55 H6 -0.9498 -0.7467 -16.2628 H 1 noname 0.0673 56 H7 0.0730 -4.0105 -13.5010 H 1 noname 0.0655 57 H8 2.4014 -4.1291 -14.4824 H 1 noname 0.0840 58 H9 -7.3273 -4.8071 -5.6168 H 1 noname 0.0462 59 H10 -8.4666 -5.0416 -7.1038 H 1 noname 0.0462 60 H11 -8.8921 -8.3265 -6.6497 H 1 noname 0.0462 61 H12 -7.8175 -8.4220 -5.1004 H 1 noname 0.0462 62 H13 -1.3338 -9.3953 -7.4488 H 1 noname 0.0465 63 H14 -0.4024 -8.4536 -6.1034 H 1 noname 0.0465 64 H15 0.1690 -6.4915 -6.7662 H 1 noname 0.0433 65 H16 -0.7943 -5.6179 -8.1348 H 1 noname 0.0433 66 H17 -9.3821 -4.1662 -4.7244 H 1 noname 0.0616 67 H18 -9.9697 -8.2526 -4.1903 H 1 noname 0.0616 68 H19 -1.2214 -5.6596 -5.1456 H 1 noname 0.0243 69 H20 -1.2468 -4.2773 -6.2667 H 1 noname 0.0243 70 H21 -2.5877 -5.4479 -6.2667 H 1 noname 0.0243 71 H22 -2.1573 -9.7877 -3.7549 H 1 noname 0.0260 72 H23 -2.7180 -10.9242 -5.0048 H 1 noname 0.0260 73 H24 -1.0285 -10.3637 -5.0048 H 1 noname 0.0260 74 H25 -2.6390 -7.8454 -3.8280 H 1 noname 0.0260 75 H26 -1.9043 -6.8933 -5.1402 H 1 noname 0.0260 76 H27 -3.6568 -7.2048 -5.1402 H 1 noname 0.0260 77 H28 1.3823 1.0932 -17.6353 H 1 noname 0.0462 78 H29 2.4431 0.4094 -16.2312 H 1 noname 0.0462 79 H30 1.6613 -2.7484 -18.3727 H 1 noname 0.0462 80 H31 0.7884 -1.3602 -19.3082 H 1 noname 0.0462 81 H32 -11.5304 -4.9432 -5.3582 H 1 noname 0.0294 82 H33 -10.5778 -5.2732 -6.9544 H 1 noname 0.0294 83 H34 -10.8643 -7.4506 -6.6809 H 1 noname 0.0294 84 H35 -11.8351 -7.1195 -5.0959 H 1 noname 0.0294 85 H36 4.1627 1.0645 -17.6191 H 1 noname 0.0616 86 H37 3.2429 -2.3429 -19.8789 H 1 noname 0.0616 87 H38 2.0778 1.5766 -19.4755 H 1 noname 0.0294 88 H39 3.9021 1.6016 -19.9606 H 1 noname 0.0294 89 H40 3.6580 -0.2604 -21.1280 H 1 noname 0.0294 90 H41 1.8012 -0.1747 -20.7978 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 26 34 1 36 27 33 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 43 1 47 36 44 1 48 36 42 1 49 40 45 1 50 41 46 1 51 43 44 1 52 45 47 1 53 45 48 1 54 46 49 1 55 46 47 1 56 48 49 1 57 4 50 1 58 5 51 1 59 6 52 1 60 9 53 1 61 12 54 1 62 19 55 1 63 20 56 1 64 27 57 1 65 28 58 1 66 28 59 1 67 29 60 1 68 29 61 1 69 30 62 1 70 30 63 1 71 31 64 1 72 31 65 1 73 35 66 1 74 36 67 1 75 37 68 1 76 37 69 1 77 37 70 1 78 38 71 1 79 38 72 1 80 38 73 1 81 39 74 1 82 39 75 1 83 39 76 1 84 40 77 1 85 40 78 1 86 41 79 1 87 41 80 1 88 43 81 1 89 43 82 1 90 44 83 1 91 44 84 1 92 45 85 1 93 46 86 1 94 48 87 1 95 48 88 1 96 49 89 1 97 49 90 1 @SUBSTRUCTURE 1 noname 1