@MOLECULE 222619 75 79 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 0.1202 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 -0.1233 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 -0.0057 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 -0.0199 10 C7 0.0836 6.7680 4.5009 C.2 1 noname -0.0199 11 C8 -1.2631 2.2543 0.7933 C.2 1 noname -0.0131 12 C9 -0.4683 0.1345 1.8813 C.2 1 noname -0.0131 13 C10 1.7452 8.2262 6.1865 C.2 1 noname -0.0103 14 C11 -0.2648 8.0616 4.8716 C.2 1 noname -0.0103 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 -0.0112 17 C14 -2.0678 0.0289 0.0094 C.2 1 noname 0.0632 18 C15 0.2175 10.0842 6.0850 C.2 1 noname 0.0067 19 N3 -2.0069 -1.3332 -0.0494 N.2 1 noname -0.2155 20 N4 -2.9924 0.5729 -0.8197 N.2 1 noname -0.2147 21 O2 -0.8429 10.5919 5.6604 O.2 1 noname -0.2978 22 N5 1.0184 10.7871 6.8975 N.3 1 noname -0.0883 23 C16 -2.7643 -2.0959 -0.8926 C.2 1 noname 0.0800 24 C17 -3.7422 -0.0828 -1.7415 C.2 1 noname 0.0829 25 N6 -2.7628 -3.4293 -0.6422 N.3 1 noname -0.0794 26 C18 -3.6342 -1.4896 -1.8344 C.2 1 noname 0.0711 27 C19 -4.6241 0.7584 -2.5921 C.2 1 noname 0.0587 28 C20 -1.8413 -4.3223 -1.3279 C.3 1 noname 0.0282 29 C21 -3.5588 -3.8350 0.5086 C.3 1 noname 0.0282 30 O3 -4.3123 -2.2060 -2.7559 O.3 1 noname -0.2508 31 O4 -5.8257 0.4491 -2.7441 O.2 1 noname -0.2804 32 N7 -4.0699 1.9840 -3.2714 N.3 1 noname -0.0526 33 C22 -1.2016 -5.3316 -0.3216 C.3 1 noname 0.0599 34 C23 -2.6204 -4.5330 1.5476 C.3 1 noname 0.0599 35 C24 -3.5294 -2.3224 -3.9349 C.3 1 noname 0.0508 36 C25 -4.5477 2.2926 -4.6676 C.3 1 noname 0.0298 37 C26 -2.7634 2.6063 -2.8703 C.3 1 noname 0.0298 38 O5 -1.2682 -4.7923 1.0331 O.3 1 noname -0.3786 39 C27 -4.2980 -3.1344 -4.9794 C.3 1 noname -0.0410 40 C28 -3.4320 1.9757 -5.7393 C.3 1 noname 0.0600 41 C29 -1.6894 2.1899 -3.9309 C.3 1 noname 0.0600 42 O6 -2.1460 2.4944 -5.2866 O.3 1 noname -0.3786 43 H1 1.9903 2.5954 3.7883 H 1 noname 0.1385 44 H2 2.4556 4.5464 4.9588 H 1 noname 0.1385 45 H3 -0.4376 4.1085 1.6263 H 1 noname 0.0639 46 H4 0.9470 0.3904 3.5294 H 1 noname 0.0639 47 H5 3.0183 6.4900 6.1861 H 1 noname 0.0639 48 H6 -0.5679 6.1963 3.8400 H 1 noname 0.0639 49 H7 -1.8770 2.7624 0.0496 H 1 noname 0.0630 50 H8 -0.4805 -0.9527 1.9588 H 1 noname 0.0630 51 H9 2.3967 8.7980 6.8474 H 1 noname 0.0631 52 H10 -1.1896 8.5042 4.5013 H 1 noname 0.0631 53 H11 1.8972 10.3946 7.2037 H 1 noname 0.1274 54 H12 0.7433 11.7094 7.2037 H 1 noname 0.1274 55 H13 -2.4578 -4.8915 -2.0236 H 1 noname 0.0459 56 H14 -1.0460 -3.6792 -1.7050 H 1 noname 0.0459 57 H15 -3.9282 -2.9107 0.9527 H 1 noname 0.0459 58 H16 -4.2621 -4.5786 0.1337 H 1 noname 0.0459 59 H17 -1.8211 -6.2284 -0.3086 H 1 noname 0.0580 60 H18 -0.1391 -5.4065 -0.5531 H 1 noname 0.0580 61 H19 -2.4744 -3.8317 2.3692 H 1 noname 0.0580 62 H20 -3.0370 -5.5213 1.7422 H 1 noname 0.0580 63 H21 -3.4189 -1.3057 -4.3121 H 1 noname 0.0569 64 H22 -2.6485 -2.8944 -3.6438 H 1 noname 0.0569 65 H23 -5.3753 1.6074 -4.8511 H 1 noname 0.0459 66 H24 -4.7170 3.3692 -4.6869 H 1 noname 0.0459 67 H25 -2.9011 3.6852 -2.9409 H 1 noname 0.0459 68 H26 -2.4854 2.1534 -1.9186 H 1 noname 0.0459 69 H27 -4.9627 -3.8367 -4.4764 H 1 noname 0.0254 70 H28 -4.8858 -2.4607 -5.6029 H 1 noname 0.0254 71 H29 -3.5930 -3.6842 -5.6029 H 1 noname 0.0254 72 H30 -3.3054 0.8940 -5.7850 H 1 noname 0.0580 73 H31 -3.6650 2.5359 -6.6449 H 1 noname 0.0580 74 H32 -0.8119 2.8179 -3.7768 H 1 noname 0.0580 75 H33 -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 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 23 25 1 27 23 26 2 28 24 27 1 29 24 26 1 30 25 28 1 31 25 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 32 36 1 39 32 37 1 40 33 38 1 41 34 38 1 42 35 39 1 43 36 40 1 44 37 41 1 45 40 42 1 46 41 42 1 47 3 43 1 48 4 44 1 49 7 45 1 50 8 46 1 51 9 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 13 51 1 56 14 52 1 57 22 53 1 58 22 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 36 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 39 69 1 74 39 70 1 75 39 71 1 76 40 72 1 77 40 73 1 78 41 74 1 79 41 75 1 @SUBSTRUCTURE 1 noname 1