@MOLECULE 178266 73 78 1 SMALL USER_CHARGES @ATOM 1 F1 3.9862 5.1807 4.2899 F 1 noname -0.1579 2 C1 4.2795 5.3675 3.0362 C.2 1 noname 0.0542 3 C2 5.3967 6.2215 2.6643 C.2 1 noname 0.0417 4 C3 3.5099 4.7380 2.0186 C.2 1 noname 0.0296 5 N1 6.1474 6.9713 3.5371 N.3 1 noname -0.1114 6 C4 5.8128 6.3670 1.3091 C.2 1 noname -0.0111 7 C5 3.8614 4.9574 0.6361 C.2 1 noname -0.0137 8 C6 5.5635 7.4716 4.7220 C.2 1 noname 0.1219 9 C7 5.0366 5.7212 0.3093 C.2 1 noname -0.0241 10 C8 3.0680 4.3992 -0.4379 C.2 1 noname 0.0741 11 O1 4.3157 7.4626 4.7959 O.2 1 noname -0.2541 12 N2 6.2737 7.9797 5.8265 N.3 1 noname -0.1230 13 N3 2.5313 3.1771 -0.1651 N.2 1 noname -0.2341 14 C9 2.7877 4.9766 -1.7220 C.2 1 noname 0.0434 15 C10 5.6305 8.2044 7.0234 C.2 1 noname -0.0014 16 C11 1.7623 2.4702 -1.0157 C.2 1 noname 0.1044 17 C12 3.2540 6.3263 -2.1290 C.2 1 noname 0.0385 18 C13 1.9916 4.2306 -2.6281 C.2 1 noname 0.1078 19 C14 6.4749 8.8725 7.9591 C.2 1 noname -0.0005 20 C15 4.2653 7.8253 7.3533 C.2 1 noname -0.0005 21 N4 1.5306 3.0134 -2.2385 N.2 1 noname -0.2053 22 N5 1.2100 1.2823 -0.6250 N.3 1 noname -0.0489 23 O2 4.4590 6.6474 -2.2152 O.2 1 noname -0.2883 24 N6 2.1382 7.2469 -2.4204 N.3 1 noname -0.0608 25 O3 1.6572 4.6265 -3.9062 O.3 1 noname -0.2253 26 C16 5.9363 9.1777 9.2412 C.2 1 noname 0.0047 27 C17 3.7755 8.1519 8.6483 C.2 1 noname 0.0047 28 C18 0.2083 1.1584 0.4010 C.3 1 noname 0.0412 29 C19 1.3522 0.0306 -1.3105 C.3 1 noname 0.0412 30 C20 1.6249 7.1399 -3.8031 C.3 1 noname 0.0353 31 C21 1.6108 8.1445 -1.4695 C.3 1 noname 0.0034 32 C22 0.8628 5.8206 -4.0709 C.3 1 noname 0.0843 33 N7 4.6323 8.8068 9.5098 N.2 1 noname -0.2542 34 C23 0.7840 0.2236 1.5311 C.3 1 noname 0.0628 35 C24 -0.9031 0.4610 -0.4247 C.3 1 noname -0.0332 36 C25 2.0287 -0.9834 -0.3062 C.3 1 noname 0.0628 37 C26 -0.1446 -0.2849 -1.5613 C.3 1 noname -0.0332 38 C27 0.4785 7.4633 -0.6982 C.3 1 noname -0.0519 39 C28 0.2727 5.8500 -5.4822 C.3 1 noname -0.0342 40 C29 -0.2366 5.7456 -3.0095 C.3 1 noname -0.0342 41 O4 1.2876 -1.0388 0.9654 O.3 1 noname -0.3780 42 H1 2.6688 4.1010 2.2923 H 1 noname 0.0660 43 H2 7.1149 7.1521 3.3109 H 1 noname 0.1386 44 H3 6.6942 6.9519 1.0464 H 1 noname 0.0640 45 H4 5.3495 5.8138 -0.7307 H 1 noname 0.0630 46 H5 7.2601 8.1862 5.7592 H 1 noname 0.1385 47 H6 7.4995 9.1413 7.7024 H 1 noname 0.0655 48 H7 3.6214 7.3063 6.6433 H 1 noname 0.0655 49 H8 6.5162 9.6900 10.0090 H 1 noname 0.0839 50 H9 2.7648 7.9055 8.9737 H 1 noname 0.0839 51 H10 -0.0844 2.1056 0.8542 H 1 noname 0.0496 52 H11 1.9576 0.0795 -2.2157 H 1 noname 0.0496 53 H12 0.9000 7.9480 -3.9004 H 1 noname 0.0465 54 H13 2.5126 7.1250 -4.4354 H 1 noname 0.0465 55 H14 2.4266 8.3397 -0.7735 H 1 noname 0.0433 56 H15 1.1827 8.9615 -2.0504 H 1 noname 0.0433 57 H16 1.6592 0.7168 1.9541 H 1 noname 0.0583 58 H17 -0.0455 -0.0632 2.1773 H 1 noname 0.0583 59 H18 -1.3690 -0.2893 0.2139 H 1 noname 0.0284 60 H19 -1.5120 1.2393 -0.8847 H 1 noname 0.0284 61 H20 1.9386 -1.9823 -0.7331 H 1 noname 0.0583 62 H21 3.0109 -0.5878 -0.0475 H 1 noname 0.0583 63 H22 -0.4261 0.1752 -2.5085 H 1 noname 0.0284 64 H23 -0.2874 -1.3551 -1.4115 H 1 noname 0.0284 65 H24 0.6536 7.5686 0.3725 H 1 noname 0.0243 66 H25 -0.4711 7.9306 -0.9588 H 1 noname 0.0243 67 H26 0.4465 6.4054 -0.9588 H 1 noname 0.0243 68 H27 0.1249 4.8295 -5.8356 H 1 noname 0.0260 69 H28 -0.6848 6.3707 -5.4649 H 1 noname 0.0260 70 H29 0.9574 6.3707 -6.1516 H 1 noname 0.0260 71 H30 0.2136 5.7763 -2.0173 H 1 noname 0.0260 72 H31 -0.9139 6.5915 -3.1275 H 1 noname 0.0260 73 H32 -0.7927 4.8156 -3.1275 H 1 noname 0.0260 @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 28 35 1 38 29 36 1 39 29 37 1 40 30 32 1 41 31 38 1 42 32 39 1 43 32 40 1 44 34 41 1 45 35 37 1 46 36 41 1 47 4 42 1 48 5 43 1 49 6 44 1 50 9 45 1 51 12 46 1 52 19 47 1 53 20 48 1 54 26 49 1 55 27 50 1 56 28 51 1 57 29 52 1 58 30 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 34 57 1 63 34 58 1 64 35 59 1 65 35 60 1 66 36 61 1 67 36 62 1 68 37 63 1 69 37 64 1 70 38 65 1 71 38 66 1 72 38 67 1 73 39 68 1 74 39 69 1 75 39 70 1 76 40 71 1 77 40 72 1 78 40 73 1 @SUBSTRUCTURE 1 noname 1