@MOLECULE 85 86 1 SMALL USER_CHARGES @ATOM 1 C1 10.5804 -0.1620 4.6103 C.3 1 noname 0.0361 2 O1 11.7886 0.3996 5.1704 O.3 1 noname -0.3786 3 C2 12.8861 0.5810 4.2428 C.3 1 noname 0.0839 4 C3 14.2913 0.3002 4.8945 C.3 1 noname -0.0213 5 C4 14.3417 -0.5516 6.2099 C.3 1 noname -0.0374 6 C5 15.8117 -0.6545 6.7222 C.3 1 noname -0.0621 7 C6 13.6909 -1.9816 6.0837 C.3 1 noname -0.0196 8 C7 13.3024 -2.5824 7.3843 C.2 1 noname 0.0683 9 C8 13.8809 -3.7082 7.8891 C.2 1 noname -0.0112 10 N1 14.6863 -4.4538 7.1269 N.3 1 noname -0.1287 11 C9 16.0687 -4.7292 7.3519 C.3 1 noname 0.0179 12 C10 16.8036 -4.5417 6.1125 C.2 1 noname -0.0859 13 C11 18.1268 -4.3507 6.0647 C.2 1 noname -0.0934 14 C12 13.5701 -4.1425 9.1940 C.2 1 noname 0.0839 15 O2 14.1416 -5.1335 9.7090 O.2 1 noname -0.2924 16 C13 12.5906 -3.4879 9.9385 C.2 1 noname 0.0674 17 C14 11.9217 -2.4399 9.4199 C.2 1 noname 0.0224 18 N2 10.9567 -1.8492 10.1378 N.3 1 noname 0.0346 19 C15 9.6716 -1.6545 9.7099 C.2 1 noname 0.0423 20 O3 9.2291 -2.2433 8.6926 O.2 1 noname -0.2934 21 C16 8.8526 -0.7614 10.3881 C.2 1 noname 0.0318 22 C17 8.3531 0.3554 9.8037 C.2 1 noname -0.0257 23 C18 8.4792 0.7303 8.4911 C.2 1 noname -0.0529 24 C19 8.2802 1.9860 8.0473 C.2 1 noname -0.0557 25 C20 8.2752 2.3548 6.6292 C.3 1 noname 0.1063 26 O4 6.8611 2.4570 6.3193 O.3 1 noname -0.3741 27 C21 6.3837 1.6338 5.2378 C.3 1 noname 0.0365 28 C22 9.0325 3.6923 6.2912 C.3 1 noname 0.1191 29 O5 8.3280 4.2667 5.1324 O.3 1 noname -0.1946 30 C23 8.4653 5.5141 4.5971 C.2 1 noname 0.0454 31 N3 9.2574 6.4644 5.1250 N.3 1 noname -0.0479 32 O6 7.8145 5.7886 3.5654 O.2 1 noname -0.2542 33 C24 10.5409 3.4120 6.1077 C.2 1 noname -0.0562 34 C25 11.0354 3.3665 4.8049 C.2 1 noname -0.0659 35 C26 12.4446 3.2514 4.3565 C.3 1 noname 0.0029 36 C27 13.5925 3.6714 5.3204 C.3 1 noname -0.0564 37 C28 12.7734 1.9620 3.5064 C.3 1 noname 0.0862 38 O7 11.8278 1.8294 2.4374 O.3 1 noname -0.3897 39 C29 11.3590 3.2323 7.4400 C.3 1 noname -0.0412 40 C30 8.5279 -1.0393 11.7880 C.3 1 noname -0.0349 41 C31 12.2734 -1.9671 8.1423 C.2 1 noname 0.0910 42 O8 11.6449 -0.9847 7.6781 O.2 1 noname -0.2903 43 H1 9.9155 -0.4710 5.4168 H 1 noname 0.0529 44 H2 10.0821 0.5878 3.9958 H 1 noname 0.0529 45 H3 10.8323 -1.0263 3.9958 H 1 noname 0.0529 46 H4 12.7175 -0.2126 3.5148 H 1 noname 0.0630 47 H5 14.8297 -0.2950 4.1569 H 1 noname 0.0297 48 H6 14.6685 1.2811 5.1836 H 1 noname 0.0297 49 H7 13.7366 -0.0155 6.9411 H 1 noname 0.0304 50 H8 15.8174 -0.6549 7.8122 H 1 noname 0.0233 51 H9 16.2602 -1.5781 6.3562 H 1 noname 0.0233 52 H10 16.3845 0.1976 6.3562 H 1 noname 0.0233 53 H11 12.7511 -1.8569 5.5457 H 1 noname 0.0320 54 H12 14.4595 -2.6472 5.6909 H 1 noname 0.0320 55 H13 14.2149 -4.8380 6.3205 H 1 noname 0.1286 56 H14 16.4247 -3.9746 8.0533 H 1 noname 0.0476 57 H15 16.1362 -5.7865 7.6082 H 1 noname 0.0476 58 H16 16.3211 -4.5446 5.1351 H 1 noname 0.0583 59 H17 18.8007 -5.2072 6.0452 H 1 noname 0.0535 60 H18 18.5310 -3.3386 6.0452 H 1 noname 0.0535 61 H19 12.3414 -3.8034 10.9517 H 1 noname 0.0682 62 H20 11.2145 -1.5302 11.0607 H 1 noname 0.1375 63 H21 7.7910 1.0219 10.4579 H 1 noname 0.0627 64 H22 8.7563 -0.0202 7.7507 H 1 noname 0.0620 65 H23 8.1214 2.7119 8.8447 H 1 noname 0.0604 66 H24 8.7581 1.5614 6.0587 H 1 noname 0.0679 67 H25 6.5005 0.5828 5.5023 H 1 noname 0.0529 68 H26 5.3306 1.8478 5.0557 H 1 noname 0.0529 69 H27 6.9590 1.8478 4.3370 H 1 noname 0.0529 70 H28 8.9975 4.4772 7.0467 H 1 noname 0.0689 71 H29 10.2267 6.2612 5.3232 H 1 noname 0.1295 72 H30 8.8829 7.3813 5.3232 H 1 noname 0.1295 73 H31 10.2401 3.4270 4.0620 H 1 noname 0.0580 74 H32 12.3664 4.1231 3.7068 H 1 noname 0.0370 75 H33 13.2629 3.5508 6.3523 H 1 noname 0.0237 76 H34 14.4650 3.0429 5.1419 H 1 noname 0.0237 77 H35 13.8535 4.7145 5.1419 H 1 noname 0.0237 78 H36 13.7540 2.1513 3.0697 H 1 noname 0.0633 79 H37 11.6722 0.8986 2.2614 H 1 noname 0.2105 80 H38 11.4865 2.1699 7.6476 H 1 noname 0.0277 81 H39 12.3370 3.7013 7.3319 H 1 noname 0.0277 82 H40 10.8202 3.7013 8.2633 H 1 noname 0.0277 83 H41 8.4914 -2.1172 11.9455 H 1 noname 0.0281 84 H42 9.2922 -0.6038 12.4316 H 1 noname 0.0281 85 H43 7.5583 -0.6038 12.0295 H 1 noname 0.0281 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 7 8 1 8 8 9 2 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 2 13 9 14 1 14 14 15 2 15 14 16 1 16 16 17 2 17 17 18 1 18 18 19 1 19 19 20 2 20 19 21 1 21 21 22 2 22 22 23 1 23 23 24 2 24 24 25 1 25 25 26 1 26 26 27 1 27 25 28 1 28 28 29 1 29 29 30 1 30 30 31 1 31 30 32 2 32 28 33 1 33 33 34 2 34 34 35 1 35 35 36 1 36 35 37 1 37 3 37 1 38 37 38 1 39 33 39 1 40 21 40 1 41 17 41 1 42 8 41 1 43 41 42 2 44 1 43 1 45 1 44 1 46 1 45 1 47 3 46 1 48 4 47 1 49 4 48 1 50 5 49 1 51 6 50 1 52 6 51 1 53 6 52 1 54 7 53 1 55 7 54 1 56 10 55 1 57 11 56 1 58 11 57 1 59 12 58 1 60 13 59 1 61 13 60 1 62 16 61 1 63 18 62 1 64 22 63 1 65 23 64 1 66 24 65 1 67 25 66 1 68 27 67 1 69 27 68 1 70 27 69 1 71 28 70 1 72 31 71 1 73 31 72 1 74 34 73 1 75 35 74 1 76 36 75 1 77 36 76 1 78 36 77 1 79 37 78 1 80 38 79 1 81 39 80 1 82 39 81 1 83 39 82 1 84 40 83 1 85 40 84 1 86 40 85 1 @SUBSTRUCTURE 1 noname 1