@MOLECULE 111706 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4506 -0.5392 -6.3434 O.2 1 noname -0.2950 2 C1 -0.1224 -0.1450 -5.2035 C.2 1 noname 0.0433 3 N1 1.0855 0.6331 -4.8785 N.3 1 noname -0.0669 4 C2 -0.9074 -0.3903 -3.9163 C.3 1 noname 0.0243 5 C3 2.1325 0.3356 -5.8933 C.3 1 noname 0.0294 6 C4 0.8662 2.0343 -4.3578 C.3 1 noname 0.0294 7 C5 -1.7359 -1.6403 -3.9465 C.3 1 noname -0.0307 8 C6 3.2846 1.3783 -5.9518 C.3 1 noname 0.0600 9 C7 1.6881 3.1418 -5.0591 C.3 1 noname 0.0600 10 C8 -0.7913 -2.8302 -3.5533 C.3 1 noname -0.0366 11 C9 -2.8869 -1.2274 -2.9751 C.3 1 noname -0.0366 12 O2 3.0098 2.7429 -5.5095 O.3 1 noname -0.3786 13 C10 -1.4502 -3.8922 -2.6437 C.3 1 noname 0.0048 14 C11 -3.0592 -2.1473 -1.7436 C.3 1 noname 0.0048 15 N2 -2.7532 -3.4811 -2.1828 N.3 1 noname -0.0900 16 C12 -3.7739 -4.3383 -2.2838 C.2 1 noname 0.0559 17 N3 -4.6413 -4.1872 -3.3367 N.2 1 noname -0.2414 18 C13 -3.9605 -5.3205 -1.2748 C.2 1 noname 0.0211 19 C14 -5.7594 -4.9566 -3.4210 C.2 1 noname 0.0406 20 C15 -3.1242 -5.5113 -0.2945 C.1 1 noname -0.0116 21 C16 -5.1355 -6.0864 -1.3814 C.2 1 noname 0.0305 22 N4 -5.9823 -5.8744 -2.4333 N.2 1 noname -0.2628 23 C17 -2.3468 -5.6688 0.5835 C.1 1 noname -0.0264 24 C18 -5.4479 -7.0991 -0.3772 C.3 1 noname 0.0410 25 C19 -1.5006 -5.8399 1.5277 C.2 1 noname -0.0258 26 C20 -0.1056 -5.7250 1.2585 C.2 1 noname 0.0130 27 C21 -1.9657 -6.1466 2.8470 C.2 1 noname -0.0243 28 N5 0.7625 -5.9197 2.3104 N.2 1 noname -0.2633 29 C22 -1.0410 -6.3434 3.9188 C.2 1 noname -0.0315 30 C23 0.3426 -6.2182 3.6007 C.2 1 noname 0.0173 31 N6 1.2566 -6.3919 4.5652 N.3 1 noname -0.1209 32 H1 -0.1662 -0.5501 -3.1333 H 1 noname 0.0364 33 H2 -1.6200 0.4303 -3.8331 H 1 noname 0.0364 34 H3 2.5796 -0.6033 -5.5668 H 1 noname 0.0459 35 H4 1.6161 0.3891 -6.8517 H 1 noname 0.0459 36 H5 -0.1792 2.2550 -4.5737 H 1 noname 0.0459 37 H6 1.2161 2.0097 -3.3258 H 1 noname 0.0459 38 H7 -2.1599 -1.9630 -4.8973 H 1 noname 0.0308 39 H8 4.0432 1.0317 -5.2501 H 1 noname 0.0580 40 H9 3.5319 1.4981 -7.0066 H 1 noname 0.0580 41 H10 1.1568 3.3940 -5.9768 H 1 noname 0.0580 42 H11 1.8805 3.9115 -4.3116 H 1 noname 0.0580 43 H12 -0.5579 -3.3489 -4.4831 H 1 noname 0.0283 44 H13 0.0098 -2.3939 -2.9567 H 1 noname 0.0283 45 H14 -2.6018 -0.2551 -2.5732 H 1 noname 0.0283 46 H15 -3.8093 -1.3318 -3.5464 H 1 noname 0.0283 47 H16 -1.6347 -4.7763 -3.2539 H 1 noname 0.0435 48 H17 -0.8451 -3.9700 -1.7405 H 1 noname 0.0435 49 H18 -2.2984 -1.8877 -1.0074 H 1 noname 0.0435 50 H19 -4.1117 -2.1544 -1.4603 H 1 noname 0.0435 51 H20 -6.4541 -4.8415 -4.2530 H 1 noname 0.1062 52 H21 -5.3173 -6.6757 0.6186 H 1 noname 0.0296 53 H22 -6.4803 -7.4264 -0.5003 H 1 noname 0.0296 54 H23 -4.7795 -7.9512 -0.5003 H 1 noname 0.0296 55 H24 0.2890 -5.4932 0.2693 H 1 noname 0.0853 56 H25 -3.0355 -6.2313 3.0374 H 1 noname 0.0637 57 H26 -1.3748 -6.5775 4.9297 H 1 noname 0.0656 58 H27 2.2359 -6.4574 4.3269 H 1 noname 0.1257 59 H28 0.9661 -6.4574 5.5303 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 9 12 1 13 10 13 1 14 11 14 1 15 13 15 1 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 2 24 20 23 3 25 21 24 1 26 21 22 1 27 23 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 4 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 10 43 1 47 10 44 1 48 11 45 1 49 11 46 1 50 13 47 1 51 13 48 1 52 14 49 1 53 14 50 1 54 19 51 1 55 24 52 1 56 24 53 1 57 24 54 1 58 26 55 1 59 27 56 1 60 29 57 1 61 31 58 1 62 31 59 1 @SUBSTRUCTURE 1 noname 1