@MOLECULE 50400337 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 8.8115 2.1512 3.3421 O.2 1 noname -0.2747 2 C1 7.6820 1.9463 2.8473 C.2 1 noname 0.0382 3 N1 6.6001 1.9152 3.6372 N.3 1 noname -0.1344 4 N2 7.5532 1.7579 1.5268 N.3 1 noname -0.0587 5 C2 5.3893 1.6956 3.1067 C.2 1 noname -0.0044 6 C3 8.4555 2.3739 0.6355 C.3 1 noname 0.0011 7 C4 5.2999 0.8901 1.9262 C.2 1 noname -0.0225 8 C5 4.2523 2.2768 3.7472 C.2 1 noname -0.0225 9 C6 8.0888 1.9986 -0.8018 C.3 1 noname -0.0521 10 C7 4.0095 0.6581 1.3614 C.2 1 noname -0.0130 11 C8 2.9704 2.0354 3.1723 C.2 1 noname -0.0130 12 C9 2.8379 1.2340 1.9842 C.2 1 noname -0.0187 13 C10 1.5446 1.0792 1.4129 C.2 1 noname 0.0611 14 N3 0.4713 1.6868 1.9741 N.2 1 noname -0.2328 15 N4 1.3228 0.3956 0.2544 N.2 1 noname -0.2497 16 C11 -0.7718 1.6762 1.4446 C.2 1 noname 0.0397 17 C12 0.1236 0.4034 -0.3769 C.2 1 noname 0.0198 18 N5 -1.6955 2.3563 2.1846 N.3 1 noname -0.0906 19 C13 -1.0050 1.0519 0.2061 C.2 1 noname -0.0009 20 C14 0.0629 -0.2332 -1.6943 C.3 1 noname 0.0489 21 C15 -2.6040 1.7274 3.1570 C.3 1 noname 0.0391 22 C16 -1.6331 3.7965 1.9799 C.3 1 noname 0.0284 23 C17 -2.3505 1.0877 -0.4439 C.3 1 noname 0.0350 24 N6 -1.1127 0.0747 -2.4508 N.3 1 noname -0.0564 25 C18 -2.7592 2.6400 4.4126 C.3 1 noname 0.0627 26 C19 -2.3258 0.3013 3.6966 C.3 1 noname -0.0377 27 C20 -1.4509 4.4732 3.3707 C.3 1 noname 0.0599 28 C21 -2.3188 0.6594 -1.9269 C.3 1 noname 0.0106 29 C22 -1.1101 -0.3350 -3.7471 C.2 1 noname 0.0859 30 O2 -1.6604 3.5901 4.5156 O.3 1 noname -0.3783 31 C23 -2.3063 -0.6901 2.5315 C.3 1 noname -0.0638 32 N7 -1.3073 0.5193 -4.8154 N.2 1 noname -0.2336 33 N8 -0.9366 -1.6684 -4.0147 N.2 1 noname -0.2336 34 C24 -1.3698 0.0720 -6.1134 C.2 1 noname 0.0097 35 C25 -1.0020 -2.1624 -5.2890 C.2 1 noname 0.0097 36 C26 -1.2434 -1.3172 -6.3841 C.2 1 noname -0.0293 37 H1 6.6972 2.0572 4.6324 H 1 noname 0.1384 38 H2 6.7966 1.1676 1.2120 H 1 noname 0.1323 39 H3 8.2962 3.4451 0.7581 H 1 noname 0.0430 40 H4 9.4284 1.9380 0.8627 H 1 noname 0.0430 41 H5 6.1927 0.4639 1.4685 H 1 noname 0.0639 42 H6 4.3594 2.8848 4.6455 H 1 noname 0.0639 43 H7 8.0641 0.9132 -0.8988 H 1 noname 0.0243 44 H8 7.1082 2.4076 -1.0452 H 1 noname 0.0243 45 H9 8.8330 2.4076 -1.4852 H 1 noname 0.0243 46 H10 3.9198 0.0470 0.4633 H 1 noname 0.0630 47 H11 2.0869 2.4659 3.6436 H 1 noname 0.0630 48 H12 0.8904 0.1821 -2.2695 H 1 noname 0.0502 49 H13 0.0118 -1.3062 -1.5098 H 1 noname 0.0502 50 H14 -3.4527 1.6323 2.4798 H 1 noname 0.0495 51 H15 -0.7326 3.9769 1.3930 H 1 noname 0.0459 52 H16 -2.6075 4.0855 1.5859 H 1 noname 0.0459 53 H17 -2.9460 0.3421 0.0829 H 1 noname 0.0331 54 H18 -2.6511 2.1353 -0.4287 H 1 noname 0.0331 55 H19 -3.6506 3.2504 4.2682 H 1 noname 0.0583 56 H20 -2.6701 2.0054 5.2943 H 1 noname 0.0583 57 H21 -1.3190 0.3094 4.1144 H 1 noname 0.0280 58 H22 -3.1739 0.0268 4.3238 H 1 noname 0.0280 59 H23 -0.4038 4.7670 3.4444 H 1 noname 0.0580 60 H24 -2.2354 5.2244 3.4619 H 1 noname 0.0580 61 H25 -3.0499 -0.1426 -2.0287 H 1 noname 0.0439 62 H26 -2.4274 1.5733 -2.5109 H 1 noname 0.0439 63 H27 -2.3128 -1.7083 2.9206 H 1 noname 0.0231 64 H28 -3.1860 -0.5342 1.9070 H 1 noname 0.0231 65 H29 -1.4062 -0.5342 1.9367 H 1 noname 0.0231 66 H30 -1.5162 0.8020 -6.9096 H 1 noname 0.0841 67 H31 -0.8612 -3.2337 -5.4324 H 1 noname 0.0841 68 H32 -1.3284 -1.7194 -7.3937 H 1 noname 0.0655 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 29 1 31 24 28 1 32 25 30 1 33 26 31 1 34 27 30 1 35 29 32 2 36 29 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 3 37 1 42 4 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 9 45 1 50 10 46 1 51 11 47 1 52 20 48 1 53 20 49 1 54 21 50 1 55 22 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 27 60 1 65 28 61 1 66 28 62 1 67 31 63 1 68 31 64 1 69 31 65 1 70 34 66 1 71 35 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1