@MOLECULE 83 84 1 SMALL USER_CHARGES @ATOM 1 C1 -6.2323 -2.3455 2.3336 C.3 1 noname -0.0596 2 C2 -6.5002 -2.4304 0.8007 C.3 1 noname -0.0109 3 C3 -7.7002 -3.3940 0.4803 C.3 1 noname -0.0188 4 C4 -7.7644 -4.0139 -0.9604 C.3 1 noname 0.0843 5 C5 -8.8749 -5.1337 -1.0888 C.3 1 noname 0.0893 6 C6 -8.4938 -6.5293 -0.4603 C.3 1 noname 0.0031 7 C7 -7.2100 -7.0587 -1.1455 C.2 1 noname -0.0659 8 C8 -6.2872 -7.8561 -0.4993 C.2 1 noname -0.0562 9 C9 -5.1136 -8.2897 -1.3103 C.3 1 noname 0.1191 10 C10 -3.9554 -7.2291 -1.4038 C.3 1 noname 0.1063 11 C11 -3.3455 -6.9210 -0.1082 C.2 1 noname -0.0557 12 C12 -2.5893 -5.8533 0.2096 C.2 1 noname -0.0529 13 C13 -2.2132 -4.8495 -0.6335 C.2 1 noname -0.0257 14 C14 -2.0483 -3.5419 -0.3131 C.2 1 noname 0.0318 15 C15 -1.5893 -2.6514 -1.3054 C.2 1 noname 0.0423 16 O1 -0.6786 -3.0336 -2.0773 O.2 1 noname -0.2934 17 N1 -1.9738 -1.3607 -1.5447 N.3 1 noname 0.0345 18 C16 -2.9314 -0.6572 -0.9435 C.2 1 noname 0.0212 19 C17 -2.5688 0.4942 -0.3431 C.2 1 noname 0.0609 20 C18 -3.4981 1.2368 0.3728 C.2 1 noname 0.0845 21 O2 -3.1780 2.3524 0.8455 O.2 1 noname -0.2996 22 C19 -4.7779 0.7239 0.5736 C.2 1 noname 0.0646 23 C20 -5.1992 -0.4132 -0.0428 C.2 1 noname 0.0746 24 C21 -6.5572 -0.9806 0.1624 C.3 1 noname 0.0888 25 O3 -7.3677 -0.0485 0.9295 O.3 1 noname -0.3762 26 C22 -8.7972 -0.1418 0.8991 C.3 1 noname 0.0364 27 C23 -4.2780 -1.0548 -0.9132 C.2 1 noname 0.0910 28 O4 -4.6508 -1.9611 -1.6974 O.2 1 noname -0.2898 29 C24 -2.2900 -3.0671 1.0526 C.3 1 noname -0.0349 30 O5 -4.4384 -6.0185 -2.0419 O.3 1 noname -0.3741 31 C25 -4.3421 -5.9751 -3.4801 C.3 1 noname 0.0365 32 O6 -4.6184 -9.5739 -0.8732 O.3 1 noname -0.1946 33 C26 -3.8609 -10.4830 -1.5529 C.2 1 noname 0.0454 34 O7 -3.4445 -10.2805 -2.7156 O.2 1 noname -0.2542 35 N2 -3.5712 -11.6482 -0.9555 N.3 1 noname -0.0479 36 C27 -6.3347 -8.3566 0.9410 C.3 1 noname -0.0412 37 C28 -9.7522 -7.5143 -0.5147 C.3 1 noname -0.0564 38 O8 -10.1353 -4.6878 -0.5199 O.3 1 noname -0.3780 39 C29 -10.9231 -3.7543 -1.2830 C.3 1 noname 0.0361 40 O9 -8.0176 -2.9543 -1.9126 O.3 1 noname -0.3786 41 C30 -7.6440 -3.1825 -3.2857 C.3 1 noname 0.0361 42 H1 -6.1602 -3.3518 2.7462 H 1 noname 0.0234 43 H2 -5.2980 -1.8126 2.5102 H 1 noname 0.0234 44 H3 -7.0513 -1.8126 2.8166 H 1 noname 0.0234 45 H4 -5.6569 -2.9174 0.3110 H 1 noname 0.0331 46 H5 -7.5669 -4.2449 1.1483 H 1 noname 0.0298 47 H6 -8.5921 -2.7727 0.5605 H 1 noname 0.0298 48 H7 -6.7942 -4.4318 -1.2293 H 1 noname 0.0630 49 H8 -9.0607 -5.2703 -2.1541 H 1 noname 0.0636 50 H9 -8.2206 -6.4381 0.5910 H 1 noname 0.0370 51 H10 -6.9301 -6.8508 -2.1782 H 1 noname 0.0580 52 H11 -5.5261 -8.4702 -2.3030 H 1 noname 0.0689 53 H12 -3.1261 -7.5974 -2.0076 H 1 noname 0.0679 54 H13 -3.4734 -7.5851 0.7467 H 1 noname 0.0604 55 H14 -2.2505 -5.7965 1.2441 H 1 noname 0.0620 56 H15 -2.0248 -5.1207 -1.6722 H 1 noname 0.0627 57 H16 -1.4810 -0.8557 -2.2673 H 1 noname 0.1375 58 H17 -1.5333 0.8220 -0.4357 H 1 noname 0.0681 59 H18 -5.4763 1.2319 1.2386 H 1 noname 0.0668 60 H19 -7.0471 -1.0208 -0.8104 H 1 noname 0.0658 61 H20 -9.1814 -0.1669 1.9188 H 1 noname 0.0529 62 H21 -9.2068 0.7233 0.3777 H 1 noname 0.0529 63 H22 -9.0908 -1.0529 0.3777 H 1 noname 0.0529 64 H23 -2.4079 -3.9217 1.7188 H 1 noname 0.0281 65 H24 -1.4446 -2.4633 1.3823 H 1 noname 0.0281 66 H25 -3.1973 -2.4633 1.0721 H 1 noname 0.0281 67 H26 -4.3158 -6.9914 -3.8733 H 1 noname 0.0529 68 H27 -5.2068 -5.4506 -3.8865 H 1 noname 0.0529 69 H28 -3.4309 -5.4506 -3.7676 H 1 noname 0.0529 70 H29 -4.3110 -12.2980 -0.7305 H 1 noname 0.1295 71 H30 -2.6133 -11.8759 -0.7305 H 1 noname 0.1295 72 H31 -6.3349 -9.4466 0.9471 H 1 noname 0.0277 73 H32 -5.4621 -7.9904 1.4819 H 1 noname 0.0277 74 H33 -7.2411 -7.9904 1.4232 H 1 noname 0.0277 75 H34 -10.0657 -7.7597 0.5000 H 1 noname 0.0237 76 H35 -10.5730 -7.0265 -1.0406 H 1 noname 0.0237 77 H36 -9.4758 -8.4282 -1.0406 H 1 noname 0.0237 78 H37 -11.4729 -3.1027 -0.6039 H 1 noname 0.0529 79 H38 -10.2660 -3.1529 -1.9113 H 1 noname 0.0529 80 H39 -11.6264 -4.3009 -1.9113 H 1 noname 0.0529 81 H40 -7.5926 -4.2547 -3.4749 H 1 noname 0.0529 82 H41 -8.3873 -2.7327 -3.9440 H 1 noname 0.0529 83 H42 -6.6697 -2.7327 -3.4767 H 1 noname 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 2 12 12 13 1 13 13 14 2 14 14 15 1 15 15 16 2 16 15 17 1 17 17 18 1 18 18 19 2 19 19 20 1 20 20 21 2 21 20 22 1 22 22 23 2 23 23 24 1 24 2 24 1 25 24 25 1 26 25 26 1 27 23 27 1 28 18 27 1 29 27 28 2 30 14 29 1 31 10 30 1 32 30 31 1 33 9 32 1 34 32 33 1 35 33 34 2 36 33 35 1 37 8 36 1 38 6 37 1 39 5 38 1 40 38 39 1 41 4 40 1 42 40 41 1 43 1 42 1 44 1 43 1 45 1 44 1 46 2 45 1 47 3 46 1 48 3 47 1 49 4 48 1 50 5 49 1 51 6 50 1 52 7 51 1 53 9 52 1 54 10 53 1 55 11 54 1 56 12 55 1 57 13 56 1 58 17 57 1 59 19 58 1 60 22 59 1 61 24 60 1 62 26 61 1 63 26 62 1 64 26 63 1 65 29 64 1 66 29 65 1 67 29 66 1 68 31 67 1 69 31 68 1 70 31 69 1 71 35 70 1 72 35 71 1 73 36 72 1 74 36 73 1 75 36 74 1 76 37 75 1 77 37 76 1 78 37 77 1 79 39 78 1 80 39 79 1 81 39 80 1 82 41 81 1 83 41 82 1 84 41 83 1 @SUBSTRUCTURE 1 noname 1