@MOLECULE 174507 82 87 1 SMALL USER_CHARGES @ATOM 1 O1 5.1220 3.4067 -0.9783 O.3 1 noname -0.3783 2 C1 4.0628 3.7324 -0.0343 C.3 1 noname 0.0625 3 C2 4.6856 2.7783 -2.2216 C.3 1 noname 0.0600 4 C3 3.2658 2.4482 0.3607 C.3 1 noname 0.0380 5 C4 3.6627 1.6223 -2.0076 C.3 1 noname 0.0299 6 N1 3.5606 1.3528 -0.5882 N.3 1 noname -0.0528 7 C5 3.5662 2.2414 1.8648 C.3 1 noname -0.0468 8 C6 3.8088 0.0555 -0.2284 C.2 1 noname 0.0954 9 N2 4.9180 -0.6119 -0.6517 N.2 1 noname -0.2300 10 N3 2.9437 -0.5712 0.6012 N.2 1 noname -0.2366 11 C7 5.1794 -1.8689 -0.2385 C.2 1 noname 0.0514 12 C8 3.1489 -1.8249 1.0719 C.2 1 noname 0.0567 13 N4 6.2953 -2.5129 -0.6741 N.2 1 noname -0.2041 14 C9 4.3165 -2.5244 0.6837 C.2 1 noname -0.0114 15 N5 2.1829 -2.3032 1.9174 N.3 1 noname -0.0852 16 C10 6.6595 -3.7790 -0.2417 C.2 1 noname 0.0301 17 C11 4.6666 -3.8046 1.1767 C.2 1 noname -0.0134 18 C12 2.2948 -2.3124 3.3858 C.3 1 noname 0.0365 19 C13 0.9781 -2.7516 1.2421 C.3 1 noname 0.0284 20 C14 7.8163 -4.4212 -0.7590 C.2 1 noname -0.0390 21 C15 5.8462 -4.4323 0.7309 C.2 1 noname -0.0099 22 C16 0.9250 -1.9840 4.0602 C.3 1 noname 0.0625 23 C17 3.3448 -1.4012 4.0643 C.3 1 noname -0.0469 24 C18 -0.2501 -2.0127 1.8514 C.3 1 noname 0.0599 25 C19 8.8922 -3.5645 -1.1318 C.2 1 noname -0.0145 26 C20 7.9822 -5.8419 -0.9265 C.2 1 noname -0.0223 27 O2 0.0008 -1.3464 3.1298 O.3 1 noname -0.3783 28 C21 10.0862 -4.1376 -1.6489 C.2 1 noname -0.0099 29 C22 9.1764 -6.4229 -1.4359 C.2 1 noname -0.0197 30 C23 10.2472 -5.5579 -1.8002 C.2 1 noname 0.0182 31 C24 11.0502 -3.1270 -1.9876 C.3 1 noname 0.0234 32 O3 11.4011 -6.0663 -2.2824 O.3 1 noname -0.2743 33 N6 11.0424 -2.9090 -3.4348 N.3 1 noname -0.3098 34 C25 12.2918 -6.3220 -1.2064 C.3 1 noname 0.0423 35 C26 12.2450 -2.1236 -3.7755 C.3 1 noname 0.0071 36 C27 12.0501 -1.4279 -5.1699 C.3 1 noname -0.0377 37 C28 13.5829 -2.9510 -3.6169 C.3 1 noname -0.0377 38 C29 13.2605 -1.4322 -6.1702 C.3 1 noname -0.0518 39 C30 14.0407 -3.6815 -4.9070 C.3 1 noname -0.0518 40 C31 14.1669 -2.6956 -6.1040 C.3 1 noname -0.0532 41 H1 4.5742 4.0942 0.8577 H 1 noname 0.0582 42 H2 3.3852 4.3903 -0.5786 H 1 noname 0.0582 43 H3 4.1674 3.5695 -2.7635 H 1 noname 0.0580 44 H4 5.5896 2.3342 -2.6383 H 1 noname 0.0580 45 H5 2.1831 2.4622 0.2363 H 1 noname 0.0493 46 H6 2.6784 1.9783 -2.3119 H 1 noname 0.0459 47 H7 4.0756 0.7162 -2.4511 H 1 noname 0.0459 48 H8 3.6098 1.1744 2.0832 H 1 noname 0.0247 49 H9 4.5229 2.7021 2.1110 H 1 noname 0.0247 50 H10 2.7774 2.7021 2.4595 H 1 noname 0.0247 51 H11 4.0266 -4.3081 1.9012 H 1 noname 0.0632 52 H12 2.6494 -3.3387 3.4808 H 1 noname 0.0492 53 H13 1.0850 -2.4313 0.2058 H 1 noname 0.0459 54 H14 0.8856 -3.8117 1.4782 H 1 noname 0.0459 55 H15 6.1247 -5.4069 1.1317 H 1 noname 0.0645 56 H16 0.4532 -2.9311 4.3220 H 1 noname 0.0582 57 H17 1.1102 -1.2359 4.8311 H 1 noname 0.0582 58 H18 3.2510 -1.4826 5.1472 H 1 noname 0.0247 59 H19 4.3450 -1.7117 3.7619 H 1 noname 0.0247 60 H20 3.1784 -0.3673 3.7619 H 1 noname 0.0247 61 H21 -0.4999 -1.2009 1.1683 H 1 noname 0.0580 62 H22 -0.9923 -2.7757 2.0857 H 1 noname 0.0580 63 H23 8.8029 -2.4837 -1.0227 H 1 noname 0.0634 64 H24 7.1647 -6.5097 -0.6548 H 1 noname 0.0630 65 H25 9.2687 -7.5035 -1.5444 H 1 noname 0.0650 66 H26 10.7054 -2.2034 -1.5228 H 1 noname 0.0479 67 H27 12.0279 -3.5345 -1.7305 H 1 noname 0.0479 68 H28 10.3378 -3.2392 -4.0787 H 1 noname 0.1228 69 H29 12.4017 -7.3983 -1.0737 H 1 noname 0.0535 70 H30 13.2643 -5.8820 -1.4274 H 1 noname 0.0535 71 H31 11.8932 -5.8820 -0.2923 H 1 noname 0.0535 72 H32 12.2957 -1.3444 -3.0150 H 1 noname 0.0464 73 H33 11.2727 -2.0082 -5.6671 H 1 noname 0.0282 74 H34 11.8810 -0.3764 -4.9380 H 1 noname 0.0282 75 H35 14.3653 -2.2223 -3.4048 H 1 noname 0.0282 76 H36 13.3656 -3.7419 -2.8990 H 1 noname 0.0282 77 H37 12.8202 -1.4441 -7.1673 H 1 noname 0.0267 78 H38 13.8985 -0.6024 -5.8661 H 1 noname 0.0267 79 H39 15.0454 -4.0541 -4.7078 H 1 noname 0.0267 80 H40 13.2423 -4.3776 -5.1643 H 1 noname 0.0267 81 H41 13.8771 -3.2849 -6.9740 H 1 noname 0.0266 82 H42 15.1798 -2.3007 -6.0261 H 1 noname 0.0266 @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 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 35 36 1 41 35 37 1 42 36 38 1 43 37 39 1 44 38 40 1 45 39 40 1 46 2 41 1 47 2 42 1 48 3 43 1 49 3 44 1 50 4 45 1 51 5 46 1 52 5 47 1 53 7 48 1 54 7 49 1 55 7 50 1 56 17 51 1 57 18 52 1 58 19 53 1 59 19 54 1 60 21 55 1 61 22 56 1 62 22 57 1 63 23 58 1 64 23 59 1 65 23 60 1 66 24 61 1 67 24 62 1 68 25 63 1 69 26 64 1 70 29 65 1 71 31 66 1 72 31 67 1 73 33 68 1 74 34 69 1 75 34 70 1 76 34 71 1 77 35 72 1 78 36 73 1 79 36 74 1 80 37 75 1 81 37 76 1 82 38 77 1 83 38 78 1 84 39 79 1 85 39 80 1 86 40 81 1 87 40 82 1 @SUBSTRUCTURE 1 noname 1