@MOLECULE 50400353 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3629 2.4177 3.0847 O.2 1 noname -0.2512 2 C1 -1.3441 3.5618 2.5817 C.2 1 noname 0.0539 3 O2 -1.2831 4.6490 3.3797 O.3 1 noname -0.1958 4 N1 -1.3844 3.7092 1.2505 N.3 1 noname -0.0246 5 C2 -1.8560 4.6096 4.6784 C.3 1 noname 0.0710 6 C3 -1.3655 5.0416 0.5735 C.3 1 noname 0.0381 7 C4 -1.4521 2.5639 0.3068 C.3 1 noname 0.0140 8 C5 -1.6506 5.9600 5.3677 C.3 1 noname -0.0357 9 C6 -3.3536 4.3168 4.5665 C.3 1 noname -0.0357 10 C7 -1.1813 3.5096 5.5003 C.3 1 noname -0.0357 11 C8 -2.3849 5.1631 -0.5182 C.2 1 noname 0.0033 12 C9 -2.7501 2.6265 -0.5395 C.3 1 noname 0.0035 13 C10 -2.7910 6.3728 -1.1404 C.2 1 noname 0.0529 14 C11 -3.0448 4.0028 -1.0083 C.2 1 noname 0.0278 15 N2 -3.7618 6.3943 -2.1135 N.2 1 noname -0.2294 16 N3 -2.3413 7.5788 -0.7328 N.3 1 noname -0.0882 17 N4 -4.0153 4.1136 -1.9560 N.2 1 noname -0.2499 18 C12 -4.4034 5.2791 -2.5307 C.2 1 noname 0.0718 19 C13 -1.1084 8.1562 -1.2034 C.3 1 noname 0.0365 20 C14 -3.2410 8.3493 0.0619 C.3 1 noname 0.0284 21 C15 -5.4043 5.3250 -3.4941 C.2 1 noname -0.0186 22 C16 -1.2262 9.7026 -1.5282 C.3 1 noname 0.0625 23 C17 -0.6383 7.4072 -2.4519 C.3 1 noname -0.0469 24 C18 -3.6427 9.6485 -0.7060 C.3 1 noname 0.0599 25 C19 -6.0381 4.1544 -3.8941 C.2 1 noname -0.0122 26 C20 -5.7713 6.5416 -4.0575 C.2 1 noname -0.0122 27 O3 -2.5779 10.2726 -1.4879 O.3 1 noname -0.3783 28 C21 -7.0390 4.2003 -4.8575 C.2 1 noname -0.0223 29 C22 -6.7722 6.5875 -5.0210 C.2 1 noname -0.0223 30 C23 -7.4060 5.4169 -5.4210 C.2 1 noname -0.0037 31 N5 -8.3709 5.4611 -6.3497 N.3 1 noname -0.1344 32 C24 -9.3622 4.5597 -6.3295 C.2 1 noname 0.0382 33 O4 -10.2623 4.6010 -7.1959 O.2 1 noname -0.2747 34 N6 -9.3886 3.6140 -5.3805 N.3 1 noname -0.0587 35 C25 -10.4317 2.6655 -5.3592 C.3 1 noname 0.0011 36 C26 -10.2257 1.7072 -4.1845 C.3 1 noname -0.0521 37 H1 -1.6514 5.7679 1.3344 H 1 noname 0.0488 38 H2 -0.3931 5.1163 0.0869 H 1 noname 0.0488 39 H3 -0.6133 2.6941 -0.3770 H 1 noname 0.0440 40 H4 -1.5144 1.6712 0.9291 H 1 noname 0.0440 41 H5 -1.6714 5.8230 6.4488 H 1 noname 0.0259 42 H6 -0.6871 6.3757 5.0726 H 1 noname 0.0259 43 H7 -2.4468 6.6434 5.0726 H 1 noname 0.0259 44 H8 -3.7829 4.2328 5.5648 H 1 noname 0.0259 45 H9 -3.8431 5.1279 4.0275 H 1 noname 0.0259 46 H10 -3.5015 3.3810 4.0275 H 1 noname 0.0259 47 H11 -1.3097 3.7189 6.5623 H 1 noname 0.0259 48 H12 -1.6353 2.5477 5.2621 H 1 noname 0.0259 49 H13 -0.1181 3.4784 5.2621 H 1 noname 0.0259 50 H14 -2.5697 2.0453 -1.4438 H 1 noname 0.0345 51 H15 -3.5753 2.3632 0.1220 H 1 noname 0.0345 52 H16 -0.4364 7.9883 -0.3617 H 1 noname 0.0492 53 H17 -4.1297 7.7273 0.1693 H 1 noname 0.0459 54 H18 -2.6673 8.6368 0.9430 H 1 noname 0.0459 55 H19 -0.6979 10.2328 -0.7358 H 1 noname 0.0582 56 H20 -0.9218 9.8312 -2.5669 H 1 noname 0.0582 57 H21 -0.7039 6.3332 -2.2776 H 1 noname 0.0247 58 H22 -1.2709 7.6774 -3.2974 H 1 noname 0.0247 59 H23 0.3949 7.6774 -2.6702 H 1 noname 0.0247 60 H24 -4.3837 9.3574 -1.4505 H 1 noname 0.0580 61 H25 -3.8917 10.3952 0.0479 H 1 noname 0.0580 62 H26 -5.7503 3.2005 -3.4523 H 1 noname 0.0630 63 H27 -5.2742 7.4595 -3.7439 H 1 noname 0.0630 64 H28 -7.5361 3.2824 -5.1712 H 1 noname 0.0639 65 H29 -7.0600 7.5414 -5.4628 H 1 noname 0.0639 66 H30 -8.3510 6.1739 -7.0650 H 1 noname 0.1384 67 H31 -8.6425 3.6161 -4.6997 H 1 noname 0.1323 68 H32 -11.3397 3.2394 -5.1744 H 1 noname 0.0430 69 H33 -10.3244 2.0980 -6.2836 H 1 noname 0.0430 70 H34 -10.2879 0.6785 -4.5395 H 1 noname 0.0243 71 H35 -9.2446 1.8802 -3.7422 H 1 noname 0.0243 72 H36 -10.9978 1.8802 -3.4348 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 11 13 2 13 11 14 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 2 19 19 16 1 20 16 20 1 21 17 18 1 22 18 21 1 23 19 22 1 24 19 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 24 27 1 30 25 28 1 31 26 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 34 35 1 39 35 36 1 40 6 37 1 41 6 38 1 42 7 39 1 43 7 40 1 44 8 41 1 45 8 42 1 46 8 43 1 47 9 44 1 48 9 45 1 49 9 46 1 50 10 47 1 51 10 48 1 52 10 49 1 53 12 50 1 54 12 51 1 55 19 52 1 56 20 53 1 57 20 54 1 58 22 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 24 61 1 65 25 62 1 66 26 63 1 67 28 64 1 68 29 65 1 69 31 66 1 70 34 67 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 36 72 1 @SUBSTRUCTURE 1 noname 1