@MOLECULE 222557 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2627 4.7613 3.3787 O.2 1 noname -0.2544 2 C1 0.7978 4.2536 3.8032 C.2 1 noname 0.1200 3 N1 1.1337 3.0066 3.4459 N.3 1 noname -0.1236 4 N2 1.5987 4.9565 4.6157 N.3 1 noname -0.1265 5 C2 0.3340 2.3048 2.6346 C.2 1 noname -0.0046 6 C3 1.2628 6.2036 4.9730 C.2 1 noname -0.0215 7 C4 -0.4537 3.0199 1.6785 C.2 1 noname -0.0220 8 C5 0.3415 0.8855 2.7703 C.2 1 noname -0.0220 9 C6 2.0936 6.9326 5.8158 C.2 1 noname -0.0346 10 C7 0.0836 6.7680 4.5009 C.2 1 noname -0.0346 11 C8 -1.2631 2.2543 0.7933 C.2 1 noname -0.0132 12 C9 -0.4683 0.1345 1.8813 C.2 1 noname -0.0132 13 C10 1.7452 8.2262 6.1865 C.2 1 noname -0.0540 14 C11 -0.2648 8.0616 4.8716 C.2 1 noname -0.0540 15 C12 -1.2620 0.8177 0.8902 C.2 1 noname -0.0182 16 C13 0.5659 8.7907 5.7144 C.2 1 noname -0.0606 17 C14 -2.0678 0.0289 0.0094 C.2 1 noname 0.0630 18 N3 -2.0069 -1.3332 -0.0494 N.2 1 noname -0.2156 19 N4 -2.9924 0.5729 -0.8197 N.2 1 noname -0.2147 20 C15 -2.7643 -2.0959 -0.8926 C.2 1 noname 0.0797 21 C16 -3.7422 -0.0828 -1.7415 C.2 1 noname 0.0826 22 N5 -2.7628 -3.4293 -0.6422 N.3 1 noname -0.0794 23 C17 -3.6342 -1.4896 -1.8344 C.2 1 noname 0.0710 24 C18 -4.6241 0.7584 -2.5921 C.2 1 noname 0.0586 25 C19 -1.8413 -4.3223 -1.3279 C.3 1 noname 0.0282 26 C20 -3.5588 -3.8350 0.5086 C.3 1 noname 0.0282 27 O2 -4.3123 -2.2060 -2.7559 O.3 1 noname -0.2529 28 O3 -5.8257 0.4491 -2.7441 O.2 1 noname -0.2804 29 N6 -4.0699 1.9840 -3.2714 N.3 1 noname -0.0526 30 C21 -1.2016 -5.3316 -0.3216 C.3 1 noname 0.0599 31 C22 -2.6204 -4.5330 1.5476 C.3 1 noname 0.0599 32 C23 -3.5294 -2.3224 -3.9349 C.3 1 noname 0.0425 33 C24 -4.5477 2.2926 -4.6676 C.3 1 noname 0.0298 34 C25 -2.7634 2.6063 -2.8703 C.3 1 noname 0.0298 35 O4 -1.2682 -4.7923 1.0331 O.3 1 noname -0.3786 36 C26 -3.4320 1.9757 -5.7393 C.3 1 noname 0.0600 37 C27 -1.6894 2.1899 -3.9309 C.3 1 noname 0.0600 38 O5 -2.1460 2.4944 -5.2866 O.3 1 noname -0.3786 39 H1 1.9903 2.5954 3.7883 H 1 noname 0.1385 40 H2 2.4556 4.5464 4.9588 H 1 noname 0.1385 41 H3 -0.4376 4.1085 1.6263 H 1 noname 0.0639 42 H4 0.9470 0.3904 3.5294 H 1 noname 0.0639 43 H5 3.0183 6.4900 6.1861 H 1 noname 0.0639 44 H6 -0.5679 6.1963 3.8400 H 1 noname 0.0639 45 H7 -1.8770 2.7624 0.0496 H 1 noname 0.0630 46 H8 -0.4805 -0.9527 1.9588 H 1 noname 0.0630 47 H9 2.3967 8.7980 6.8474 H 1 noname 0.0623 48 H10 -1.1896 8.5042 4.5013 H 1 noname 0.0623 49 H11 0.2927 9.8051 6.0050 H 1 noname 0.0622 50 H12 -2.4578 -4.8915 -2.0236 H 1 noname 0.0459 51 H13 -1.0460 -3.6792 -1.7050 H 1 noname 0.0459 52 H14 -3.9282 -2.9107 0.9527 H 1 noname 0.0459 53 H15 -4.2621 -4.5786 0.1337 H 1 noname 0.0459 54 H16 -1.8211 -6.2284 -0.3086 H 1 noname 0.0580 55 H17 -0.1391 -5.4065 -0.5531 H 1 noname 0.0580 56 H18 -2.4744 -3.8317 2.3692 H 1 noname 0.0580 57 H19 -3.0370 -5.5213 1.7422 H 1 noname 0.0580 58 H20 -3.3757 -3.3763 -4.1664 H 1 noname 0.0535 59 H21 -4.0473 -1.8400 -4.7639 H 1 noname 0.0535 60 H22 -2.5644 -1.8400 -3.7793 H 1 noname 0.0535 61 H23 -5.3753 1.6074 -4.8511 H 1 noname 0.0459 62 H24 -4.7170 3.3692 -4.6869 H 1 noname 0.0459 63 H25 -2.9011 3.6852 -2.9409 H 1 noname 0.0459 64 H26 -2.4854 2.1534 -1.9186 H 1 noname 0.0459 65 H27 -3.3054 0.8940 -5.7850 H 1 noname 0.0580 66 H28 -3.6650 2.5359 -6.6449 H 1 noname 0.0580 67 H29 -0.8119 2.8179 -3.7768 H 1 noname 0.0580 68 H30 -1.5955 1.1045 -3.8977 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 2 31 24 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 35 1 39 33 36 1 40 34 37 1 41 36 38 1 42 37 38 1 43 3 39 1 44 4 40 1 45 7 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 11 45 1 50 12 46 1 51 13 47 1 52 14 48 1 53 16 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 36 65 1 70 36 66 1 71 37 67 1 72 37 68 1 @SUBSTRUCTURE 1 noname 1