@MOLECULE 174736 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 2.4723 -3.7253 -0.8251 O.3 1 noname -0.3783 2 C1 2.9167 -2.4478 -1.3733 C.3 1 noname 0.0625 3 C2 1.1359 -3.8356 -0.2433 C.3 1 noname 0.0599 4 C3 2.5003 -1.2002 -0.5237 C.3 1 noname 0.0365 5 C4 0.3942 -2.5051 0.0779 C.3 1 noname 0.0284 6 N1 1.3878 -1.5011 0.3981 N.3 1 noname -0.0853 7 C5 3.8135 -0.6513 0.0911 C.3 1 noname -0.0469 8 C6 1.2681 -0.9003 1.6263 C.2 1 noname 0.0625 9 N2 1.3881 -1.7337 2.6922 N.2 1 noname -0.2207 10 C7 1.1902 0.4899 1.8866 C.2 1 noname 0.0106 11 C8 1.4445 -1.3131 3.9860 C.2 1 noname 0.0844 12 C9 1.3127 0.9310 3.2348 C.2 1 noname 0.0572 13 C10 1.0146 1.5078 0.9039 C.2 1 noname -0.0082 14 N3 1.4267 0.0301 4.2248 N.2 1 noname -0.2137 15 C11 1.5144 -2.2382 5.0641 C.2 1 noname 0.0155 16 N4 1.2728 2.2520 3.5736 N.2 1 noname -0.2039 17 C12 0.9561 2.8760 1.2629 C.2 1 noname -0.0094 18 C13 1.5680 -1.7774 6.4193 C.2 1 noname 0.0354 19 C14 1.5282 -3.6537 4.8382 C.2 1 noname -0.0020 20 C15 1.0919 3.2264 2.6286 C.2 1 noname 0.0301 21 N5 1.6332 -2.7161 7.4176 N.2 1 noname -0.2426 22 C16 1.5956 -4.6169 5.8779 C.2 1 noname -0.0142 23 C17 1.0415 4.5620 3.0103 C.2 1 noname -0.0382 24 C18 1.6483 -4.0705 7.1900 C.2 1 noname 0.0122 25 C19 0.5571 4.9080 4.2664 C.2 1 noname -0.0113 26 C20 1.4754 5.5516 2.1360 C.2 1 noname -0.0221 27 C21 0.5067 6.2436 4.6482 C.2 1 noname -0.0052 28 C22 1.4250 6.8872 2.5177 C.2 1 noname -0.0188 29 C23 0.9407 7.2332 3.7738 C.2 1 noname 0.0214 30 C24 -0.0020 6.6071 5.9675 C.3 1 noname 0.0708 31 O2 0.8917 8.5304 4.1446 O.3 1 noname -0.2736 32 O3 -1.1312 7.4556 5.8222 O.3 1 noname -0.3914 33 C25 2.1112 8.8879 4.7782 C.3 1 noname 0.0423 34 H1 4.0048 -2.5056 -1.3445 H 1 noname 0.0582 35 H2 2.4001 -2.3702 -2.3299 H 1 noname 0.0582 36 H3 0.5541 -4.3336 -1.0189 H 1 noname 0.0580 37 H4 1.3075 -4.3314 0.7122 H 1 noname 0.0580 38 H5 2.0060 -0.3996 -1.0741 H 1 noname 0.0492 39 H6 -0.0958 -2.1591 -0.8322 H 1 noname 0.0459 40 H7 -0.1871 -2.6495 0.9886 H 1 noname 0.0459 41 H8 3.7452 -0.6798 1.1786 H 1 noname 0.0247 42 H9 4.6525 -1.2652 -0.2365 H 1 noname 0.0247 43 H10 3.9660 0.3771 -0.2365 H 1 noname 0.0247 44 H11 0.9229 1.2334 -0.1470 H 1 noname 0.0632 45 H12 0.8094 3.6440 0.5034 H 1 noname 0.0645 46 H13 1.5593 -0.7212 6.6887 H 1 noname 0.0846 47 H14 1.4847 -4.0203 3.8126 H 1 noname 0.0631 48 H15 1.6061 -5.6895 5.6844 H 1 noname 0.0639 49 H16 1.7028 -4.7208 8.0631 H 1 noname 0.0839 50 H17 0.2169 4.1320 4.9521 H 1 noname 0.0634 51 H18 1.8552 5.2803 1.1510 H 1 noname 0.0630 52 H19 1.7653 7.6632 1.8321 H 1 noname 0.0650 53 H20 -0.3648 5.6928 6.4373 H 1 noname 0.0615 54 H21 0.7676 7.2033 6.4578 H 1 noname 0.0615 55 H22 -1.4598 7.7025 6.6897 H 1 noname 0.2105 56 H23 1.9832 8.8504 5.8600 H 1 noname 0.0535 57 H24 2.8936 8.1899 4.4805 H 1 noname 0.0535 58 H25 2.3928 9.8979 4.4805 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 12 14 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 2 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 2 27 22 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 27 30 1 34 28 29 1 35 29 31 1 36 30 32 1 37 31 33 1 38 2 34 1 39 2 35 1 40 3 36 1 41 3 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 7 41 1 46 7 42 1 47 7 43 1 48 13 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 28 52 1 57 30 53 1 58 30 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @SUBSTRUCTURE 1 noname 1