@MOLECULE 174471 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 4.9928 3.4044 -1.0442 O.3 1 noname -0.3783 2 C1 3.9426 3.7154 -0.0840 C.3 1 noname 0.0625 3 C2 4.5606 2.7335 -2.2678 C.3 1 noname 0.0600 4 C3 3.1843 2.4168 0.3426 C.3 1 noname 0.0380 5 C4 3.5406 1.5796 -2.0247 C.3 1 noname 0.0299 6 N1 3.4808 1.3184 -0.6029 N.3 1 noname -0.0528 7 C5 3.5235 2.2316 1.8399 C.3 1 noname -0.0468 8 C6 3.7683 0.0310 -0.2390 C.2 1 noname 0.0954 9 N2 4.8794 -0.6153 -0.6936 N.2 1 noname -0.2299 10 N3 2.9423 -0.6116 0.6154 N.2 1 noname -0.2366 11 C7 5.1813 -1.8655 -0.2762 C.2 1 noname 0.0515 12 C8 3.1754 -1.8606 1.0851 C.2 1 noname 0.0567 13 N4 6.3030 -2.4840 -0.7258 N.2 1 noname -0.2032 14 C9 4.3556 -2.5334 0.6729 C.2 1 noname -0.0106 15 N5 2.2335 -2.3465 1.9481 N.3 1 noname -0.0852 16 C10 6.7087 -3.7253 -0.2908 C.2 1 noname 0.0303 17 C11 4.7448 -3.7969 1.1734 C.2 1 noname -0.0133 18 C12 2.3703 -2.3263 3.4129 C.3 1 noname 0.0365 19 C13 1.0211 -2.8141 1.3072 C.3 1 noname 0.0284 20 C14 7.8942 -4.3069 -0.8429 C.2 1 noname -0.0290 21 C15 5.9288 -4.3868 0.7027 C.2 1 noname -0.0091 22 C16 1.0116 -2.0143 4.1158 C.3 1 noname 0.0625 23 C17 3.4232 -1.3919 4.0560 C.3 1 noname -0.0469 24 C18 -0.2016 -2.0654 1.9196 C.3 1 noname 0.0599 25 C19 8.9404 -3.4169 -1.2653 C.2 1 noname -0.0311 26 C20 8.0258 -5.7384 -0.9698 C.2 1 noname -0.0311 27 O2 0.0209 -1.4327 3.2198 O.3 1 noname -0.3783 28 C21 10.1332 -3.9386 -1.8044 C.2 1 noname -0.0443 29 C22 9.2160 -6.2952 -1.5021 C.2 1 noname -0.0443 30 C23 10.2114 -5.3511 -1.8863 C.2 1 noname -0.0385 31 C24 11.4574 -5.7713 -2.4455 C.3 1 noname 0.0208 32 N6 12.3854 -6.1798 -1.3761 N.3 1 noname -0.3097 33 C25 13.5379 -6.8139 -1.9951 C.3 1 noname 0.0115 34 C26 14.7175 -6.8099 -0.9877 C.3 1 noname -0.0140 35 C27 13.1536 -8.1757 -2.6501 C.3 1 noname -0.0140 36 C28 15.5182 -8.1604 -0.9928 C.3 1 noname 0.0482 37 C29 13.3880 -9.3325 -1.6625 C.3 1 noname 0.0482 38 O3 14.7498 -9.3989 -1.1579 O.3 1 noname -0.3811 39 H1 4.4614 4.1011 0.7936 H 1 noname 0.0582 40 H2 3.2391 4.3493 -0.6236 H 1 noname 0.0582 41 H3 4.0413 3.5055 -2.8357 H 1 noname 0.0580 42 H4 5.4677 2.2801 -2.6676 H 1 noname 0.0580 43 H5 2.0987 2.4052 0.2449 H 1 noname 0.0493 44 H6 2.5487 1.9364 -2.3021 H 1 noname 0.0459 45 H7 3.9388 0.6709 -2.4761 H 1 noname 0.0459 46 H8 3.5760 1.1678 2.0717 H 1 noname 0.0247 47 H9 4.4848 2.6982 2.0551 H 1 noname 0.0247 48 H10 2.7488 2.6982 2.4483 H 1 noname 0.0247 49 H11 4.1365 -4.3124 1.9166 H 1 noname 0.0632 50 H12 2.7388 -3.3473 3.5118 H 1 noname 0.0492 51 H13 1.1098 -2.5187 0.2617 H 1 noname 0.0459 52 H14 0.9387 -3.8686 1.5704 H 1 noname 0.0459 53 H15 6.2401 -5.3507 1.1054 H 1 noname 0.0645 54 H16 0.5801 -2.9670 4.4226 H 1 noname 0.0582 55 H17 1.2019 -1.2382 4.8571 H 1 noname 0.0582 56 H18 3.3510 -1.4560 5.1417 H 1 noname 0.0247 57 H19 4.4208 -1.6965 3.7396 H 1 noname 0.0247 58 H20 3.2394 -0.3652 3.7396 H 1 noname 0.0247 59 H21 -0.4227 -1.2316 1.2533 H 1 noname 0.0580 60 H22 -0.9622 -2.8204 2.1187 H 1 noname 0.0580 61 H23 8.8282 -2.3364 -1.1761 H 1 noname 0.0629 62 H24 7.2200 -6.4043 -0.6613 H 1 noname 0.0629 63 H25 10.9440 -3.2905 -2.1369 H 1 noname 0.0626 64 H26 9.3555 -7.3710 -1.6081 H 1 noname 0.0626 65 H27 11.2380 -6.6600 -3.0373 H 1 noname 0.0478 66 H28 11.8858 -4.8903 -2.9235 H 1 noname 0.0478 67 H29 12.2534 -6.0471 -0.3836 H 1 noname 0.1228 68 H30 13.8462 -6.1894 -2.8336 H 1 noname 0.0466 69 H31 15.4076 -6.0429 -1.3392 H 1 noname 0.0306 70 H32 14.2656 -6.7250 0.0006 H 1 noname 0.0306 71 H33 12.0801 -8.1440 -2.8361 H 1 noname 0.0306 72 H34 13.8456 -8.3338 -3.4773 H 1 noname 0.0306 73 H35 16.1590 -8.1362 -1.8742 H 1 noname 0.0566 74 H36 15.9590 -8.2618 -0.0011 H 1 noname 0.0566 75 H37 12.7751 -9.1299 -0.7842 H 1 noname 0.0566 76 H38 13.2520 -10.2592 -2.2201 H 1 noname 0.0566 @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 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 38 1 43 37 38 1 44 2 39 1 45 2 40 1 46 3 41 1 47 3 42 1 48 4 43 1 49 5 44 1 50 5 45 1 51 7 46 1 52 7 47 1 53 7 48 1 54 17 49 1 55 18 50 1 56 19 51 1 57 19 52 1 58 21 53 1 59 22 54 1 60 22 55 1 61 23 56 1 62 23 57 1 63 23 58 1 64 24 59 1 65 24 60 1 66 25 61 1 67 26 62 1 68 28 63 1 69 29 64 1 70 31 65 1 71 31 66 1 72 32 67 1 73 33 68 1 74 34 69 1 75 34 70 1 76 35 71 1 77 35 72 1 78 36 73 1 79 36 74 1 80 37 75 1 81 37 76 1 @SUBSTRUCTURE 1 noname 1