@MOLECULE 115989 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 3.0965 3.1920 1.4172 O.2 1 noname -0.2947 2 C1 2.1678 3.1842 0.5806 C.2 1 noname 0.0159 3 N1 2.0490 4.2451 -0.4352 N.3 1 noname -0.0661 4 C2 1.1706 2.1305 0.5772 C.2 1 noname -0.0086 5 C3 3.1961 5.0489 0.0691 C.3 1 noname 0.0296 6 C4 0.6871 4.8819 -0.5352 C.3 1 noname 0.0084 7 C5 1.3435 0.9892 -0.2604 C.2 1 noname -0.0069 8 C6 0.0791 2.3564 1.4608 C.2 1 noname -0.0110 9 C7 3.0767 6.5881 0.2385 C.3 1 noname 0.0599 10 C8 0.5751 5.9497 -1.6448 C.3 1 noname -0.0162 11 C9 0.3418 -0.0101 -0.1837 C.2 1 noname -0.0240 12 C10 2.4931 0.8573 -1.1508 C.3 1 noname 0.0087 13 C11 -0.9044 1.3491 1.5146 C.2 1 noname -0.0274 14 O2 2.6709 7.2258 -0.9883 O.3 1 noname -0.3799 15 C12 1.2380 7.2742 -1.1948 C.3 1 noname 0.0480 16 C13 -0.7698 0.1499 0.7114 C.2 1 noname -0.0146 17 C14 -1.7682 -0.8723 0.8505 C.2 1 noname 0.0474 18 N2 -3.0009 -0.4002 1.2281 N.2 1 noname -0.2232 19 C15 -1.5846 -2.2869 0.6637 C.2 1 noname 0.0397 20 C16 -4.0846 -1.1818 1.4689 C.2 1 noname 0.0453 21 C17 -0.4904 -2.9421 0.3027 C.1 1 noname -0.0102 22 C18 -2.7171 -3.0780 0.9150 C.2 1 noname 0.0368 23 N3 -3.8989 -2.5229 1.3016 N.2 1 noname -0.2318 24 C19 0.4841 -3.5718 -0.0309 C.1 1 noname -0.0269 25 C20 -2.6256 -4.5267 0.7586 C.3 1 noname 0.0467 26 C21 1.5683 -4.2552 -0.4007 C.2 1 noname -0.0258 27 C22 -2.9451 -5.2049 2.0924 C.3 1 noname -0.0597 28 C23 2.7412 -3.5587 -0.8289 C.2 1 noname 0.0129 29 C24 1.5929 -5.6893 -0.3780 C.2 1 noname -0.0243 30 N4 3.8369 -4.3169 -1.1985 N.2 1 noname -0.2633 31 C25 2.7347 -6.4518 -0.7636 C.2 1 noname -0.0315 32 C26 3.8668 -5.6963 -1.1789 C.2 1 noname 0.0173 33 N5 4.9818 -6.3358 -1.5578 N.3 1 noname -0.1209 34 H1 3.3511 4.6611 1.0759 H 1 noname 0.0459 35 H2 3.9600 4.9032 -0.6947 H 1 noname 0.0459 36 H3 0.0113 4.0749 -0.8184 H 1 noname 0.0436 37 H4 0.5438 5.4066 0.4094 H 1 noname 0.0436 38 H5 0.0002 3.2583 2.0677 H 1 noname 0.0631 39 H6 2.2640 6.7819 0.9385 H 1 noname 0.0579 40 H7 4.0747 6.9771 0.4409 H 1 noname 0.0579 41 H8 1.1580 5.5811 -2.4889 H 1 noname 0.0303 42 H9 -0.4877 6.1593 -1.7664 H 1 noname 0.0303 43 H10 0.4260 -0.8980 -0.8104 H 1 noname 0.0632 44 H11 3.4018 0.7531 -0.5579 H 1 noname 0.0280 45 H12 2.3664 -0.0240 -1.7796 H 1 noname 0.0280 46 H13 2.5692 1.7444 -1.7796 H 1 noname 0.0280 47 H14 -1.7617 1.4963 2.1716 H 1 noname 0.0629 48 H15 1.1128 7.9816 -2.0146 H 1 noname 0.0566 49 H16 0.8363 7.5064 -0.2085 H 1 noname 0.0566 50 H17 -5.0414 -0.7600 1.7766 H 1 noname 0.1061 51 H18 -3.4095 -4.8021 0.0531 H 1 noname 0.0329 52 H19 -1.5823 -4.7375 0.5237 H 1 noname 0.0329 53 H20 -2.9149 -6.2871 1.9661 H 1 noname 0.0234 54 H21 -2.2086 -4.9053 2.8379 H 1 noname 0.0234 55 H22 -3.9396 -4.9053 2.4232 H 1 noname 0.0234 56 H23 2.7988 -2.4711 -0.8728 H 1 noname 0.0853 57 H24 0.7015 -6.2253 -0.0522 H 1 noname 0.0637 58 H25 2.7417 -7.5415 -0.7423 H 1 noname 0.0656 59 H26 4.9668 -7.3356 -1.7006 H 1 noname 0.1257 60 H27 5.8372 -5.8181 -1.7006 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 15 1 15 11 16 2 16 13 16 1 17 14 15 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 2 25 21 24 3 26 22 25 1 27 22 23 1 28 24 26 1 29 25 27 1 30 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 12 46 1 50 13 47 1 51 15 48 1 52 15 49 1 53 20 50 1 54 25 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 31 58 1 62 33 59 1 63 33 60 1 @SUBSTRUCTURE 1 noname 1