@MOLECULE 222581 66 70 1 SMALL USER_CHARGES @ATOM 1 F1 5.9533 3.1180 9.0862 F 1 noname -0.1619 2 C1 5.1020 2.5469 8.2852 C.2 1 noname 0.0173 3 C2 4.2443 1.4881 8.7782 C.2 1 noname 0.0184 4 C3 5.0150 2.9670 6.9169 C.2 1 noname 0.0145 5 N1 4.2989 1.0414 10.1042 N.3 1 noname -0.1161 6 C4 3.2863 0.8732 7.9059 C.2 1 noname -0.0429 7 C5 4.0699 2.3261 6.0568 C.2 1 noname -0.0371 8 C6 4.0647 1.9080 11.2482 C.3 1 noname 0.0268 9 C7 4.4712 -0.3711 10.4344 C.3 1 noname 0.0268 10 C8 3.2055 1.2901 6.5679 C.2 1 noname -0.0384 11 N2 4.0268 2.7453 4.7434 N.3 1 noname -0.1297 12 C9 2.9845 1.3849 12.2634 C.3 1 noname 0.0599 13 C10 3.2056 -0.9454 11.1726 C.3 1 noname 0.0599 14 C11 3.2433 2.0330 3.7935 C.2 1 noname 0.1199 15 O1 2.4174 0.0544 11.9091 O.3 1 noname -0.3786 16 O2 2.8090 0.9360 4.2064 O.2 1 noname -0.2544 17 N3 2.8711 2.3400 2.4790 N.3 1 noname -0.1237 18 C12 1.9426 1.5664 1.8450 C.2 1 noname -0.0050 19 C13 2.2626 1.4170 0.4639 C.2 1 noname -0.0221 20 C14 0.7913 0.9511 2.4745 C.2 1 noname -0.0221 21 C15 1.4071 0.6184 -0.3334 C.2 1 noname -0.0136 22 C16 -0.0518 0.1639 1.6660 C.2 1 noname -0.0136 23 C17 0.2610 0.0065 0.2712 C.2 1 noname -0.0183 24 C18 -0.6141 -0.7432 -0.5481 C.2 1 noname 0.0538 25 N4 -1.7149 -1.3287 0.0058 N.2 1 noname -0.2229 26 N5 -0.4642 -0.8953 -1.9089 N.2 1 noname -0.2476 27 C19 -2.6445 -2.0082 -0.7127 C.2 1 noname 0.0687 28 C20 -1.3348 -1.5874 -2.7021 C.2 1 noname 0.0402 29 N6 -3.7328 -2.4101 -0.0024 N.3 1 noname -0.0809 30 C21 -2.4772 -2.1770 -2.1146 C.2 1 noname 0.0397 31 C22 -3.8019 -3.7528 0.5462 C.3 1 noname 0.0282 32 C23 -4.6990 -1.3876 0.3445 C.3 1 noname 0.0282 33 O3 -3.3703 -2.8703 -2.8523 O.3 1 noname -0.2606 34 C24 -4.3907 -3.7694 1.9966 C.3 1 noname 0.0599 35 C25 -4.7735 -1.2696 1.9014 C.3 1 noname 0.0599 36 C26 -4.3762 -1.9887 -3.3291 C.3 1 noname 0.0425 37 O4 -4.3490 -2.4597 2.6465 O.3 1 noname -0.3786 38 H1 5.6573 3.7612 6.5364 H 1 noname 0.0670 39 H2 2.6188 0.0878 8.2604 H 1 noname 0.0640 40 H3 5.0200 1.9179 11.7730 H 1 noname 0.0458 41 H4 3.6745 2.8263 10.8094 H 1 noname 0.0458 42 H5 4.5524 -0.8780 9.4729 H 1 noname 0.0458 43 H6 5.3046 -0.3973 11.1364 H 1 noname 0.0458 44 H7 2.4697 0.8081 5.9242 H 1 noname 0.0639 45 H8 4.5608 3.5614 4.4812 H 1 noname 0.1385 46 H9 3.4947 1.2256 13.2133 H 1 noname 0.0579 47 H10 2.1395 2.0711 12.2070 H 1 noname 0.0579 48 H11 2.5263 -1.3098 10.4020 H 1 noname 0.0579 49 H12 3.5686 -1.6242 11.9444 H 1 noname 0.0579 50 H13 3.2744 3.1236 1.9856 H 1 noname 0.1385 51 H14 3.1376 1.9002 0.0293 H 1 noname 0.0639 52 H15 0.5644 1.0776 3.5331 H 1 noname 0.0639 53 H16 1.6264 0.4775 -1.3918 H 1 noname 0.0630 54 H17 -0.9261 -0.3124 2.1094 H 1 noname 0.0630 55 H18 -1.1248 -1.6665 -3.7687 H 1 noname 0.0869 56 H19 -4.5032 -4.2815 -0.0994 H 1 noname 0.0459 57 H20 -2.7645 -4.0815 0.6088 H 1 noname 0.0459 58 H21 -4.2929 -0.4554 -0.0481 H 1 noname 0.0459 59 H22 -5.6592 -1.7579 -0.0147 H 1 noname 0.0459 60 H23 -5.4520 -4.0031 1.9123 H 1 noname 0.0580 61 H24 -3.7402 -4.4001 2.6026 H 1 noname 0.0580 62 H25 -4.0561 -0.5023 2.1923 H 1 noname 0.0580 63 H26 -5.8269 -1.1559 2.1571 H 1 noname 0.0580 64 H27 -4.8931 -1.5356 -2.4831 H 1 noname 0.0535 65 H28 -3.9172 -1.2075 -3.9351 H 1 noname 0.0535 66 H29 -5.0904 -2.5461 -3.9351 H 1 noname 0.0535 @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 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 1 14 11 14 1 15 12 15 1 16 13 15 1 17 14 16 2 18 14 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 1 32 27 30 2 33 28 30 1 34 29 31 1 35 29 32 1 36 30 33 1 37 31 34 1 38 32 35 1 39 33 36 1 40 34 37 1 41 35 37 1 42 4 38 1 43 6 39 1 44 8 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 11 45 1 50 12 46 1 51 12 47 1 52 13 48 1 53 13 49 1 54 17 50 1 55 19 51 1 56 20 52 1 57 21 53 1 58 22 54 1 59 28 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 34 60 1 65 34 61 1 66 35 62 1 67 35 63 1 68 36 64 1 69 36 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1