@MOLECULE DB02300 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7937 -5.9150 4.2565 O.3 1 noname -0.3882 2 C1 -3.5543 -5.6525 3.0865 C.3 1 noname 0.0813 3 C2 -3.2201 -4.2470 2.5628 C.2 1 noname -0.0501 4 C3 -5.0871 -5.6903 3.4382 C.3 1 noname 0.0038 5 C4 -3.9921 -3.8914 1.3338 C.2 1 noname -0.0448 6 C5 -2.3393 -3.4352 3.1407 C.2 1 noname -0.0693 7 C6 -6.0312 -5.2197 2.2553 C.3 1 noname 0.0609 8 C7 -3.4332 -3.1854 0.3276 C.2 1 noname -0.0538 9 C8 -5.4326 -4.2351 1.1800 C.3 1 noname -0.0012 10 O2 -6.5767 -6.3573 1.6037 O.3 1 noname -0.3925 11 C9 -2.1607 -2.7212 0.4869 C.2 1 noname -0.0614 12 C10 -1.1501 -2.1276 -0.1569 C.2 1 noname -0.0647 13 C11 0.1023 -1.7828 0.5554 C.3 1 noname -0.0143 14 C12 -1.1678 -1.7442 -1.5665 C.3 1 noname -0.0314 15 C13 0.4810 -0.2709 0.5299 C.3 1 noname -0.0226 16 C14 0.5220 -2.3154 1.9422 C.3 1 noname -0.0458 17 C15 -0.8220 -0.2344 -1.7673 C.3 1 noname -0.0490 18 C16 1.9261 -0.3669 1.1435 C.3 1 noname -0.0293 19 C17 0.4530 0.1916 -0.9617 C.3 1 noname -0.0467 20 C18 -0.4725 0.6712 1.3366 C.3 1 noname -0.0588 21 C19 1.8473 -1.5535 2.1558 C.3 1 noname -0.0487 22 C20 2.6893 0.8882 1.7325 C.3 1 noname -0.0227 23 C21 4.0464 0.6044 2.1344 C.2 1 noname -0.0747 24 C22 2.8088 2.0709 0.7517 C.3 1 noname -0.0587 25 C23 4.4025 0.6091 3.4189 C.2 1 noname -0.0677 26 C24 5.7546 0.3242 3.7870 C.3 1 noname 0.0750 27 O3 6.6193 1.2780 3.1878 O.3 1 noname -0.3886 28 C25 5.8944 0.3944 5.3090 C.3 1 noname -0.0116 29 C26 7.3410 0.0896 5.7029 C.3 1 noname -0.0473 30 C27 6.2646 -0.9875 5.8513 C.3 1 noname -0.0473 31 H1 -2.7134 -6.8636 4.3799 H 1 noname 0.2109 32 H2 -3.2469 -6.4287 2.3857 H 1 noname 0.0652 33 H3 -5.3236 -6.7403 3.6106 H 1 noname 0.0323 34 H4 -5.2234 -4.9625 4.2380 H 1 noname 0.0323 35 H5 -1.3386 -3.7967 3.3775 H 1 noname 0.0541 36 H6 -2.6181 -2.4084 3.3775 H 1 noname 0.0541 37 H7 -6.8700 -4.6950 2.7128 H 1 noname 0.0604 38 H8 -3.9936 -2.9955 -0.5878 H 1 noname 0.0625 39 H9 -5.9491 -3.2841 1.3105 H 1 noname 0.0342 40 H10 -5.4820 -4.7553 0.2234 H 1 noname 0.0342 41 H11 -6.8791 -6.9882 2.2611 H 1 noname 0.2104 42 H12 -1.8266 -2.8862 1.5112 H 1 noname 0.0622 43 H13 0.5900 -2.4644 -0.1416 H 1 noname 0.0354 44 H14 -0.3695 -2.3262 -2.0270 H 1 noname 0.0312 45 H15 -2.2003 -1.8879 -1.8848 H 1 noname 0.0312 46 H16 -0.2009 -1.9687 2.6808 H 1 noname 0.0273 47 H17 0.7431 -3.3790 1.8536 H 1 noname 0.0273 48 H18 -0.5699 -0.1189 -2.8214 H 1 noname 0.0270 49 H19 -1.6539 0.3263 -1.3412 H 1 noname 0.0270 50 H20 2.5855 -0.5096 0.2873 H 1 noname 0.0314 51 H21 0.4286 1.2808 -0.9283 H 1 noname 0.0272 52 H22 1.2875 -0.3204 -1.4408 H 1 noname 0.0272 53 H23 -0.3170 0.5176 2.4045 H 1 noname 0.0236 54 H24 -0.2569 1.7093 1.0837 H 1 noname 0.0236 55 H25 -1.5079 0.4432 1.0837 H 1 noname 0.0236 56 H26 1.8001 -1.1188 3.1543 H 1 noname 0.0270 57 H27 2.6498 -2.2454 1.9000 H 1 noname 0.0270 58 H28 2.1393 1.1626 2.6326 H 1 noname 0.0346 59 H29 4.8455 0.3742 1.4299 H 1 noname 0.0576 60 H30 2.9027 3.0004 1.3133 H 1 noname 0.0236 61 H31 3.6896 1.9350 0.1242 H 1 noname 0.0236 62 H32 1.9186 2.1139 0.1242 H 1 noname 0.0236 63 H33 3.6180 0.8371 4.1405 H 1 noname 0.0599 64 H34 6.0136 -0.6506 3.3738 H 1 noname 0.0648 65 H35 7.0706 1.7759 3.8733 H 1 noname 0.2108 66 H36 5.1627 1.1608 5.5645 H 1 noname 0.0332 67 H37 8.0364 -0.0490 4.8750 H 1 noname 0.0270 68 H38 7.6835 0.5459 6.6316 H 1 noname 0.0270 69 H39 5.9429 -1.1958 6.8718 H 1 noname 0.0270 70 H40 6.2959 -1.7907 5.1151 H 1 noname 0.0270 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 7 10 1 10 7 9 1 11 8 11 1 12 11 12 2 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 15 20 1 21 16 21 1 22 17 19 1 23 18 22 1 24 18 21 1 25 22 23 1 26 22 24 1 27 23 25 2 28 25 26 1 29 26 27 1 30 26 28 1 31 28 29 1 32 28 30 1 33 29 30 1 34 1 31 1 35 2 32 1 36 4 33 1 37 4 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 11 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 16 46 1 50 16 47 1 51 17 48 1 52 17 49 1 53 18 50 1 54 19 51 1 55 19 52 1 56 20 53 1 57 20 54 1 58 20 55 1 59 21 56 1 60 21 57 1 61 22 58 1 62 23 59 1 63 24 60 1 64 24 61 1 65 24 62 1 66 25 63 1 67 26 64 1 68 27 65 1 69 28 66 1 70 29 67 1 71 29 68 1 72 30 69 1 73 30 70 1 @SUBSTRUCTURE 1 noname 1