@MOLECULE 178288 86 92 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3751 2.4247 -7.6684 F 1 noname -0.1579 2 C1 0.7869 1.9799 -7.2883 C.2 1 noname 0.0542 3 C2 1.5586 1.1180 -8.1330 C.2 1 noname 0.0417 4 C3 1.3295 2.3360 -6.0187 C.2 1 noname 0.0296 5 N1 1.0944 0.9374 -9.4051 N.3 1 noname -0.1113 6 C4 2.7915 0.5128 -7.7008 C.2 1 noname -0.0111 7 C5 2.6154 1.8196 -5.6224 C.2 1 noname -0.0137 8 C6 1.9650 1.1682 -10.5006 C.2 1 noname 0.1223 9 C7 3.3132 0.8664 -6.4359 C.2 1 noname -0.0241 10 C8 3.2240 2.2423 -4.3866 C.2 1 noname 0.0739 11 O1 2.9590 1.9127 -10.3585 O.2 1 noname -0.2541 12 N2 1.7158 0.5630 -11.7480 N.3 1 noname -0.1242 13 N3 2.3816 2.3217 -3.3184 N.2 1 noname -0.2347 14 C9 4.5963 2.5642 -4.1564 C.2 1 noname 0.0430 15 C10 2.6211 0.5627 -12.7610 C.2 1 noname -0.0214 16 C11 2.7353 2.6613 -2.0539 C.2 1 noname 0.1041 17 C12 5.6218 2.5912 -5.2402 C.2 1 noname 0.0378 18 C13 4.9974 2.8716 -2.8204 C.2 1 noname 0.1076 19 C14 2.0295 0.2570 -14.0139 C.2 1 noname 0.0192 20 C15 4.0188 0.8529 -12.6508 C.2 1 noname -0.0181 21 N4 4.0578 2.9125 -1.8391 N.2 1 noname -0.2059 22 N5 1.7813 2.7486 -1.0627 N.3 1 noname -0.0527 23 O2 5.8597 1.6107 -5.9781 O.2 1 noname -0.2885 24 N6 6.3296 3.8804 -5.3617 N.3 1 noname -0.0628 25 O3 6.3030 3.0602 -2.4135 O.3 1 noname -0.2253 26 N7 2.8614 0.2505 -15.0893 N.2 1 noname -0.2572 27 C16 4.8771 0.8432 -13.7751 C.2 1 noname -0.0255 28 C17 0.4658 3.3010 -1.4245 C.3 1 noname 0.0325 29 C18 2.1208 2.3062 0.2955 C.3 1 noname 0.0325 30 C19 7.4580 3.9657 -4.4135 C.3 1 noname 0.0351 31 C20 5.9737 4.9004 -6.2677 C.3 1 noname -0.0053 32 C21 6.9903 4.2056 -2.9580 C.3 1 noname 0.0843 33 C22 4.2137 0.5226 -14.9936 C.2 1 noname 0.0253 34 C23 -0.4152 3.6540 -0.1726 C.3 1 noname 0.0713 35 C24 1.0511 2.7460 1.3632 C.3 1 noname 0.0713 36 C25 8.1998 4.5386 -2.0821 C.3 1 noname -0.0342 37 C26 5.9781 5.3521 -3.0002 C.3 1 noname -0.0342 38 N8 4.9118 0.3449 -16.1429 N.3 1 noname -0.0951 39 O4 0.4610 3.9956 0.9286 O.3 1 noname -0.3721 40 C27 -1.1647 2.4339 0.3922 C.3 1 noname -0.0229 41 C28 -0.1793 1.8182 1.4085 C.3 1 noname -0.0229 42 C29 5.2217 1.4455 -17.0446 C.3 1 noname 0.0365 43 C30 5.1343 -1.0257 -16.5377 C.3 1 noname 0.0284 44 C31 4.9777 1.0731 -18.5721 C.3 1 noname 0.0625 45 C32 6.6787 1.8698 -16.8495 C.3 1 noname -0.0469 46 C33 4.3659 -1.3070 -17.8723 C.3 1 noname 0.0599 47 O5 4.2765 -0.2051 -18.8495 O.3 1 noname -0.3783 48 H1 0.7673 2.9960 -5.3581 H 1 noname 0.0660 49 H2 0.1368 0.6423 -9.5318 H 1 noname 0.1386 50 H3 3.3241 -0.2053 -8.3244 H 1 noname 0.0640 51 H4 4.2415 0.4101 -6.0922 H 1 noname 0.0630 52 H5 0.8353 0.1017 -11.9268 H 1 noname 0.1385 53 H6 0.9707 0.0343 -14.1458 H 1 noname 0.0857 54 H7 4.4448 1.0898 -11.6759 H 1 noname 0.0641 55 H8 5.9431 1.0609 -13.7092 H 1 noname 0.0656 56 H9 0.6882 4.2369 -1.9371 H 1 noname 0.0462 57 H10 -0.0381 2.4943 -1.9569 H 1 noname 0.0462 58 H11 2.1022 1.2175 0.2460 H 1 noname 0.0462 59 H12 3.0495 2.8253 0.5328 H 1 noname 0.0462 60 H13 7.9290 2.9831 -4.4390 H 1 noname 0.0465 61 H14 8.0214 4.8482 -4.7168 H 1 noname 0.0465 62 H15 5.6644 5.7868 -5.7138 H 1 noname 0.0399 63 H16 6.8310 5.1448 -6.8949 H 1 noname 0.0399 64 H17 5.1505 4.5583 -6.8949 H 1 noname 0.0399 65 H18 -1.0833 4.4703 -0.4471 H 1 noname 0.0616 66 H19 1.5490 2.8244 2.3296 H 1 noname 0.0616 67 H20 7.9197 4.4615 -1.0315 H 1 noname 0.0260 68 H21 9.0068 3.8377 -2.2953 H 1 noname 0.0260 69 H22 8.5343 5.5538 -2.2953 H 1 noname 0.0260 70 H23 5.7190 5.6456 -1.9829 H 1 noname 0.0260 71 H24 6.4142 6.2028 -3.5238 H 1 noname 0.0260 72 H25 5.0799 5.0247 -3.5238 H 1 noname 0.0260 73 H26 -2.0303 2.8002 0.9442 H 1 noname 0.0294 74 H27 -1.2987 1.7193 -0.4199 H 1 noname 0.0294 75 H28 0.1249 0.8424 1.0298 H 1 noname 0.0294 76 H29 -0.6249 1.9035 2.3996 H 1 noname 0.0294 77 H30 4.5425 2.2341 -16.7206 H 1 noname 0.0492 78 H31 6.2031 -1.1001 -16.7379 H 1 noname 0.0459 79 H32 4.6837 -1.6310 -15.7512 H 1 noname 0.0459 80 H33 4.3031 1.8298 -18.9725 H 1 noname 0.0582 81 H34 5.9619 0.9296 -19.0180 H 1 noname 0.0582 82 H35 6.8988 1.9340 -15.7839 H 1 noname 0.0247 83 H36 7.3364 1.1344 -17.3128 H 1 noname 0.0247 84 H37 6.8387 2.8434 -17.3128 H 1 noname 0.0247 85 H38 4.9354 -2.0743 -18.3968 H 1 noname 0.0580 86 H39 3.3285 -1.4929 -17.5942 H 1 noname 0.0580 @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 42 38 1 47 38 43 1 48 40 41 1 49 42 44 1 50 42 45 1 51 43 46 1 52 44 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 31 64 1 71 34 65 1 72 35 66 1 73 36 67 1 74 36 68 1 75 36 69 1 76 37 70 1 77 37 71 1 78 37 72 1 79 40 73 1 80 40 74 1 81 41 75 1 82 41 76 1 83 42 77 1 84 43 78 1 85 43 79 1 86 44 80 1 87 44 81 1 88 45 82 1 89 45 83 1 90 45 84 1 91 46 85 1 92 46 86 1 @SUBSTRUCTURE 1 noname 1