@MOLECULE 174482 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 5.1122 3.3804 -1.0507 O.3 1 noname -0.3783 2 C1 4.0499 3.7227 -0.1159 C.3 1 noname 0.0625 3 C2 4.6820 2.7208 -2.2788 C.3 1 noname 0.0600 4 C3 3.2559 2.4443 0.3068 C.3 1 noname 0.0380 5 C4 3.6541 1.5739 -2.0433 C.3 1 noname 0.0299 6 N1 3.5527 1.3321 -0.6216 N.3 1 noname -0.0528 7 C5 3.5573 2.2686 1.8128 C.3 1 noname -0.0468 8 C6 3.8035 0.0439 -0.2353 C.2 1 noname 0.0954 9 N2 4.9167 -0.6255 -0.6499 N.2 1 noname -0.2299 10 N3 2.9409 -0.5735 0.6005 N.2 1 noname -0.2366 11 C7 5.1743 -1.8803 -0.2144 C.2 1 noname 0.0515 12 C8 3.1394 -1.8236 1.0929 C.2 1 noname 0.0567 13 N4 6.2852 -2.5256 -0.6310 N.2 1 noname -0.2030 14 C9 4.3163 -2.5208 0.7164 C.2 1 noname -0.0105 15 N5 2.1800 -2.2805 1.9430 N.3 1 noname -0.0852 16 C10 6.6419 -3.7806 -0.1718 C.2 1 noname 0.0303 17 C11 4.6571 -3.7838 1.2500 C.2 1 noname -0.0133 18 C12 2.2937 -2.2480 3.4148 C.3 1 noname 0.0365 19 C13 0.9775 -2.7383 1.2821 C.3 1 noname 0.0284 20 C14 7.8133 -4.4317 -0.6891 C.2 1 noname -0.0272 21 C15 5.8400 -4.4104 0.8165 C.2 1 noname -0.0090 22 C16 0.9223 -1.9135 4.0795 C.3 1 noname 0.0625 23 C17 3.3395 -1.3292 4.0973 C.3 1 noname -0.0469 24 C18 -0.2459 -1.9778 1.8732 C.3 1 noname 0.0599 25 C19 8.9028 -3.5966 -1.0982 C.2 1 noname -0.0251 26 C20 7.9669 -5.8674 -0.8124 C.2 1 noname -0.0332 27 O2 -0.0201 -1.3063 3.1521 O.3 1 noname -0.3783 28 C21 10.0859 -4.1886 -1.5912 C.2 1 noname -0.0397 29 C22 9.1712 -6.4717 -1.3160 C.2 1 noname -0.0505 30 C23 10.2225 -5.6008 -1.6981 C.2 1 noname -0.0427 31 C24 11.1614 -3.2677 -1.8877 C.3 1 noname 0.0266 32 N6 11.1391 -2.7657 -3.2061 N.3 1 noname -0.0978 33 C25 12.2704 -2.4654 -3.9002 C.2 1 noname 0.0387 34 N7 12.2559 -1.9804 -5.1441 N.2 1 noname -0.3668 35 C26 13.6138 -2.5560 -3.5109 C.2 1 noname 0.0180 36 N8 13.4681 -1.7131 -5.5245 N.3 1 noname -0.0703 37 C27 14.3438 -2.0361 -4.5621 C.2 1 noname -0.0740 38 H1 4.5587 4.1061 0.7686 H 1 noname 0.0582 39 H2 3.3713 4.3660 -0.6760 H 1 noname 0.0582 40 H3 4.1702 3.4994 -2.8445 H 1 noname 0.0580 41 H4 5.5876 2.2635 -2.6773 H 1 noname 0.0580 42 H5 2.1726 2.4516 0.1861 H 1 noname 0.0493 43 H6 2.6710 1.9284 -2.3530 H 1 noname 0.0459 44 H7 4.0623 0.6576 -2.4698 H 1 noname 0.0459 45 H8 3.6052 1.2064 2.0523 H 1 noname 0.0247 46 H9 4.5123 2.7379 2.0494 H 1 noname 0.0247 47 H10 2.7669 2.7379 2.3987 H 1 noname 0.0247 48 H11 4.0159 -4.2684 1.9863 H 1 noname 0.0632 49 H12 2.6610 -3.2689 3.5191 H 1 noname 0.0492 50 H13 1.0869 -2.4450 0.2380 H 1 noname 0.0459 51 H14 0.8812 -3.7918 1.5450 H 1 noname 0.0459 52 H15 6.1313 -5.3713 1.2408 H 1 noname 0.0645 53 H16 0.4605 -2.8586 4.3654 H 1 noname 0.0582 54 H17 1.1044 -1.1463 4.8321 H 1 noname 0.0582 55 H18 3.2447 -1.4124 5.1800 H 1 noname 0.0247 56 H19 4.3419 -1.6332 3.7958 H 1 noname 0.0247 57 H20 3.1671 -0.2960 3.7958 H 1 noname 0.0247 58 H21 -0.4724 -1.1656 1.1825 H 1 noname 0.0580 59 H22 -1.0026 -2.7296 2.0973 H 1 noname 0.0580 60 H23 8.8316 -2.5108 -1.0343 H 1 noname 0.0633 61 H24 7.1446 -6.5181 -0.5148 H 1 noname 0.0629 62 H25 9.2832 -7.5523 -1.4050 H 1 noname 0.0622 63 H26 11.1513 -6.0242 -2.0803 H 1 noname 0.0626 64 H27 11.0063 -2.4001 -1.2463 H 1 noname 0.0482 65 H28 12.0847 -3.8422 -1.8136 H 1 noname 0.0482 66 H29 10.2612 -2.6122 -3.6813 H 1 noname 0.1300 67 H30 14.0117 -2.9519 -2.5766 H 1 noname 0.0670 68 H31 13.6940 -1.3169 -6.4257 H 1 noname 0.1747 69 H32 15.4241 -1.9036 -4.6217 H 1 noname 0.0807 @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 31 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 34 36 1 41 35 37 2 42 36 37 1 43 2 38 1 44 2 39 1 45 3 40 1 46 3 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 7 45 1 51 7 46 1 52 7 47 1 53 17 48 1 54 18 49 1 55 19 50 1 56 19 51 1 57 21 52 1 58 22 53 1 59 22 54 1 60 23 55 1 61 23 56 1 62 23 57 1 63 24 58 1 64 24 59 1 65 25 60 1 66 26 61 1 67 29 62 1 68 30 63 1 69 31 64 1 70 31 65 1 71 32 66 1 72 35 67 1 73 36 68 1 74 37 69 1 @SUBSTRUCTURE 1 noname 1