@MOLECULE 109374222 61 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.6827 1.9548 0.6796 O.2 1 noname -0.2903 2 N1 1.4509 -0.0625 -0.2903 N.3 1 noname -0.0606 3 N2 1.6446 2.1601 -1.5464 N.3 1 noname -0.0582 4 N3 -0.6618 -1.2273 -3.2493 N.3 1 noname -0.3025 5 C1 1.9445 -0.7831 0.8635 C.3 1 noname 0.0073 6 C2 0.9898 -0.9216 -1.3349 C.3 1 noname 0.0198 7 C3 3.4969 -0.7559 0.9309 C.3 1 noname -0.0375 8 C4 2.2636 1.7513 -2.7870 C.3 1 noname 0.0130 9 C5 1.1551 3.5611 -1.4225 C.3 1 noname 0.0130 10 C6 1.5565 1.3322 -0.4071 C.2 1 noname -0.0305 11 C7 4.1543 -1.4397 2.1435 C.3 1 noname -0.0459 12 C8 -0.5031 -0.9563 -1.7902 C.3 1 noname 0.0115 13 C9 -0.3857 3.6474 -1.4625 C.3 1 noname -0.0493 14 C10 1.8103 4.7031 -2.2400 C.3 1 noname -0.0493 15 C11 3.6602 1.1296 -2.6699 C.3 1 noname -0.0493 16 C12 1.4240 1.1353 -3.9191 C.3 1 noname -0.0493 17 C13 5.5950 -1.7935 1.7647 C.3 1 noname -0.0627 18 C14 4.2329 -0.5026 3.3552 C.3 1 noname -0.0627 19 C15 -2.0231 -0.9483 -3.7208 C.3 1 noname -0.0046 20 C16 -0.3533 -2.6187 -3.6358 C.3 1 noname -0.0046 21 C17 -2.0538 -0.2859 -5.1118 C.3 1 noname -0.0524 22 C18 -1.2898 -3.5738 -2.8931 C.3 1 noname -0.0524 23 H1 1.5336 -0.3410 1.7711 H 1 noname 0.0436 24 H2 1.6789 -1.8381 0.7965 H 1 noname 0.0436 25 H3 1.3367 -1.9380 -1.1491 H 1 noname 0.0449 26 H4 1.4850 -0.5749 -2.2419 H 1 noname 0.0449 27 H5 3.8456 0.2745 0.8616 H 1 noname 0.0282 28 H6 3.8607 -1.2455 0.0276 H 1 noname 0.0282 29 H7 2.4344 2.7229 -3.2506 H 1 noname 0.0467 30 H8 1.3320 3.7978 -0.3733 H 1 noname 0.0467 31 H9 3.6298 -2.3649 2.3823 H 1 noname 0.0297 32 H10 -1.0395 -1.7144 -1.2195 H 1 noname 0.0444 33 H11 -0.9380 0.0263 -1.6079 H 1 noname 0.0444 34 H12 2.0714 0.8964 -4.7628 H 1 noname 0.0246 35 H13 1.3133 5.6456 -2.0105 H 1 noname 0.0246 36 H14 0.6625 1.8479 -4.2357 H 1 noname 0.0246 37 H15 0.9433 0.2250 -3.5608 H 1 noname 0.0246 38 H16 4.0234 0.8625 -3.6623 H 1 noname 0.0246 39 H17 3.6090 0.2353 -2.0489 H 1 noname 0.0246 40 H18 4.3412 1.8492 -2.2153 H 1 noname 0.0246 41 H19 -0.6938 4.6888 -1.3687 H 1 noname 0.0246 42 H20 1.7121 4.4903 -3.3046 H 1 noname 0.0246 43 H21 2.8663 4.7764 -1.9800 H 1 noname 0.0246 44 H22 -0.8035 3.0692 -0.6384 H 1 noname 0.0246 45 H23 -0.7477 3.2453 -2.4087 H 1 noname 0.0246 46 H24 6.0835 -2.2802 2.6088 H 1 noname 0.0233 47 H25 5.5903 -2.4687 0.9090 H 1 noname 0.0233 48 H26 6.1367 -0.8836 1.5066 H 1 noname 0.0233 49 H27 4.7033 -1.0248 4.1884 H 1 noname 0.0233 50 H28 3.2276 -0.1934 3.6412 H 1 noname 0.0233 51 H29 4.8237 0.3762 3.0971 H 1 noname 0.0233 52 H30 -0.4919 -2.7365 -4.7106 H 1 noname 0.0427 53 H31 0.6801 -2.8475 -3.3755 H 1 noname 0.0427 54 H32 -2.5956 -1.8754 -3.7472 H 1 noname 0.0427 55 H33 -2.4987 -0.2723 -3.0102 H 1 noname 0.0427 56 H34 -1.0621 -4.6009 -3.1784 H 1 noname 0.0243 57 H35 -2.3232 -3.3450 -3.1534 H 1 noname 0.0243 58 H36 -1.1512 -3.4561 -1.8184 H 1 noname 0.0243 59 H37 -3.0878 -0.1047 -5.4053 H 1 noname 0.0243 60 H38 -1.5800 -0.9454 -5.8389 H 1 noname 0.0243 61 H39 -1.5152 0.6611 -5.0753 H 1 noname 0.0243 @BOND 1 1 10 2 2 2 5 1 3 2 6 1 4 2 10 1 5 3 8 1 6 3 9 1 7 3 10 1 8 4 12 1 9 4 19 1 10 4 20 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 12 1 15 6 25 1 16 6 26 1 17 7 11 1 18 7 27 1 19 7 28 1 20 8 15 1 21 8 16 1 22 8 29 1 23 9 13 1 24 9 14 1 25 9 30 1 26 11 17 1 27 11 18 1 28 11 31 1 29 12 32 1 30 12 33 1 31 13 41 1 32 13 44 1 33 13 45 1 34 14 35 1 35 14 42 1 36 14 43 1 37 15 38 1 38 15 39 1 39 15 40 1 40 16 34 1 41 16 36 1 42 16 37 1 43 17 46 1 44 17 47 1 45 17 48 1 46 18 49 1 47 18 50 1 48 18 51 1 49 19 21 1 50 19 54 1 51 19 55 1 52 20 22 1 53 20 52 1 54 20 53 1 55 21 59 1 56 21 60 1 57 21 61 1 58 22 56 1 59 22 57 1 60 22 58 1 @SUBSTRUCTURE 1 noname 1