@MOLECULE 91799752 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 2.6848 5.8944 3.3014 O.3 1 noname -0.3956 2 O2 -1.8171 6.0694 -5.9245 O.3 1 noname -0.3927 3 N1 3.2799 3.0979 3.3619 N.3 1 noname -0.2965 4 C1 3.3011 5.2525 0.9139 C.3 1 noname 0.0013 5 C2 3.8637 3.8248 1.2019 C.3 1 noname -0.0135 6 C3 1.8299 4.7928 0.5693 C.3 1 noname -0.0283 7 C4 2.7407 3.0793 1.9868 C.3 1 noname 0.0140 8 C5 1.0664 5.9531 -0.1845 C.3 1 noname -0.0307 9 C6 1.3928 3.8473 1.7377 C.3 1 noname -0.0334 10 C7 5.1972 3.7440 1.9859 C.3 1 noname -0.0236 11 C8 1.8503 6.1599 -1.5552 C.3 1 noname -0.0288 12 C9 4.0921 5.9722 -0.2428 C.3 1 noname -0.0445 13 C10 4.7617 3.1986 3.3737 C.3 1 noname 0.0128 14 C11 3.2055 6.8673 -1.1692 C.3 1 noname -0.0487 15 C12 1.0288 6.6467 -2.8973 C.3 1 noname -0.0083 16 C13 3.3499 6.2766 2.1219 C.3 1 noname 0.0494 17 C14 -0.4383 5.6767 -0.3463 C.3 1 noname -0.0313 18 C15 5.0854 4.0925 4.5979 C.3 1 noname -0.0369 19 C16 2.7170 2.1561 4.3640 C.3 1 noname 0.0014 20 C17 6.2717 2.8907 1.2596 C.3 1 noname -0.0607 21 C18 -0.4782 6.6544 -2.5948 C.2 1 noname -0.0720 22 C19 3.4124 2.3323 5.7723 C.3 1 noname -0.0313 23 C20 1.2288 5.5787 -4.1284 C.3 1 noname -0.0414 24 C21 4.4087 3.5643 5.9062 C.3 1 noname -0.0480 25 C22 -1.0625 6.3887 -1.4107 C.2 1 noname -0.0777 26 C23 1.5937 8.1078 -3.4405 C.3 1 noname -0.0556 27 C24 -1.3881 6.9219 -3.7205 C.3 1 noname -0.0052 28 C25 -0.0300 4.8773 -4.7222 C.3 1 noname -0.0258 29 C26 -1.3731 5.6706 -4.6316 C.3 1 noname 0.0579 30 C27 4.1082 1.0082 6.2065 C.3 1 noname -0.0613 31 H1 3.9681 3.2999 0.2473 H 1 noname 0.0328 32 H2 1.8260 4.0351 -0.2388 H 1 noname 0.0313 33 H3 2.6359 2.0429 1.6117 H 1 noname 0.0470 34 H4 1.1064 6.8675 0.4200 H 1 noname 0.0312 35 H5 0.5788 3.1542 1.3849 H 1 noname 0.0286 36 H6 1.0111 4.3278 2.6527 H 1 noname 0.0286 37 H7 5.6599 4.7252 2.0791 H 1 noname 0.0319 38 H8 2.2352 5.1954 -1.8677 H 1 noname 0.0314 39 H9 4.6056 5.2315 -0.8547 H 1 noname 0.0273 40 H10 4.9002 6.5911 0.1704 H 1 noname 0.0273 41 H11 5.2278 2.2203 3.5343 H 1 noname 0.0470 42 H12 3.0147 7.8254 -0.6734 H 1 noname 0.0270 43 H13 3.8261 7.0817 -2.0402 H 1 noname 0.0270 44 H14 2.9324 7.2405 1.8397 H 1 noname 0.0569 45 H15 4.3775 6.4810 2.4180 H 1 noname 0.0569 46 H16 -0.9684 5.9438 0.5719 H 1 noname 0.0313 47 H17 -0.6126 4.6201 -0.5577 H 1 noname 0.0313 48 H18 4.7509 5.1135 4.4107 H 1 noname 0.0283 49 H19 6.1672 4.1593 4.7343 H 1 noname 0.0283 50 H20 1.6406 2.3445 4.4535 H 1 noname 0.0433 51 H21 2.7976 1.1392 3.9536 H 1 noname 0.0433 52 H22 7.1928 2.8691 1.8435 H 1 noname 0.0234 53 H23 5.9226 1.8684 1.1096 H 1 noname 0.0234 54 H24 6.5022 3.3269 0.2839 H 1 noname 0.0234 55 H25 2.6056 2.5023 6.4974 H 1 noname 0.0313 56 H26 1.6606 6.1049 -4.9874 H 1 noname 0.0276 57 H27 1.9827 4.8162 -3.9322 H 1 noname 0.0276 58 H28 3.8821 4.4038 6.3795 H 1 noname 0.0270 59 H29 5.2258 3.3466 6.6014 H 1 noname 0.0270 60 H30 -2.0361 6.5631 -1.2715 H 1 noname 0.0575 61 H31 1.0362 8.3626 -4.3514 H 1 noname 0.0239 62 H32 1.4602 8.8614 -2.6536 H 1 noname 0.0239 63 H33 2.6455 7.9670 -3.7347 H 1 noname 0.0239 64 H34 -2.4300 7.1058 -3.4216 H 1 noname 0.0339 65 H35 -1.1327 7.8330 -4.2623 H 1 noname 0.0339 66 H36 -0.1437 3.9380 -4.1771 H 1 noname 0.0293 67 H37 0.1606 4.6199 -5.7697 H 1 noname 0.0293 68 H38 1.7614 6.0828 3.0990 H 1 noname 0.2100 69 H39 -2.1232 4.9813 -4.2301 H 1 noname 0.0603 70 H40 4.5816 1.1483 7.1783 H 1 noname 0.0234 71 H41 3.3657 0.2132 6.2753 H 1 noname 0.0234 72 H42 4.8643 0.7366 5.4698 H 1 noname 0.0234 73 H43 -2.7250 6.4328 -5.8604 H 1 noname 0.2104 @BOND 1 1 16 1 2 1 68 1 3 29 2 1 4 2 73 1 5 3 7 1 6 3 13 1 7 3 19 1 8 4 5 1 9 4 6 1 10 4 12 1 11 4 16 1 12 5 7 1 13 5 10 1 14 5 31 1 15 6 8 1 16 6 9 1 17 6 32 1 18 7 9 1 19 7 33 1 20 8 11 1 21 8 17 1 22 8 34 1 23 9 35 1 24 9 36 1 25 10 13 1 26 10 20 1 27 10 37 1 28 11 14 1 29 11 15 1 30 11 38 1 31 12 14 1 32 12 39 1 33 12 40 1 34 13 18 1 35 13 41 1 36 14 42 1 37 14 43 1 38 15 21 1 39 15 23 1 40 15 26 1 41 16 44 1 42 16 45 1 43 17 25 1 44 17 46 1 45 17 47 1 46 18 24 1 47 18 48 1 48 18 49 1 49 19 22 1 50 19 50 1 51 19 51 1 52 20 52 1 53 20 53 1 54 20 54 1 55 21 25 2 56 21 27 1 57 22 24 1 58 22 30 1 59 22 55 1 60 23 28 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 26 62 1 68 26 63 1 69 27 29 1 70 27 64 1 71 27 65 1 72 28 29 1 73 28 66 1 74 28 67 1 75 29 69 1 76 30 70 1 77 30 71 1 78 30 72 1 @SUBSTRUCTURE 1 noname 1