@MOLECULE DB02329 91 95 1 SMALL USER_CHARGES @ATOM 1 O1 2.7723 5.7912 1.2824 O.2 1 noname -0.2998 2 C1 2.2068 5.5352 0.1974 C.2 1 noname 0.0957 3 C2 0.9882 6.1022 -0.2743 C.2 1 noname 0.0252 4 C3 2.7011 4.5416 -0.8848 C.3 1 noname 0.0335 5 C4 -0.1080 5.4245 -0.7235 C.2 1 noname -0.0311 6 C5 1.5116 3.5496 -1.3544 C.3 1 noname -0.0128 7 C6 4.1129 3.9213 -0.5321 C.3 1 noname -0.0184 8 C7 0.0056 3.9344 -0.8209 C.3 1 noname -0.0047 9 C8 -1.2801 6.2559 -1.1428 C.3 1 noname -0.0128 10 C9 1.9022 2.0297 -1.2410 C.3 1 noname -0.0460 11 C10 1.6072 3.7300 -2.8974 C.3 1 noname -0.0581 12 C11 3.8606 2.6544 0.3878 C.3 1 noname -0.0276 13 C12 5.1525 4.9396 0.0895 C.3 1 noname -0.0443 14 C13 4.8218 3.6214 -1.8807 C.3 1 noname -0.0586 15 C14 -1.1631 3.2445 -1.6240 C.3 1 noname -0.0430 16 C15 -0.2981 3.3531 0.6040 C.3 1 noname -0.0553 17 C16 -2.6594 5.4291 -1.1963 C.3 1 noname -0.0258 18 C17 -1.3800 7.6777 -0.4318 C.3 1 noname -0.0313 19 C18 2.8366 1.5831 -0.0839 C.3 1 noname -0.0487 20 C19 5.1289 1.9930 1.0143 C.3 1 noname -0.0050 21 C20 6.0691 4.4374 1.2461 C.3 1 noname -0.0250 22 C21 -2.5283 3.9734 -1.7285 C.3 1 noname -0.0464 23 C22 -3.4854 5.5928 0.1349 C.3 1 noname -0.0462 24 C23 -3.6407 5.8181 -2.3313 C.3 1 noname -0.0591 25 C24 -2.7969 8.1086 -0.0491 C.3 1 noname 0.0539 26 C25 6.3798 2.9161 1.1639 C.3 1 noname 0.0727 27 C26 4.7716 1.3935 2.3759 C.3 1 noname -0.0571 28 C27 5.5310 0.8348 0.0990 C.3 1 noname -0.0571 29 C28 -3.6166 7.0404 0.7243 C.3 1 noname -0.0379 30 C29 -3.5258 8.5060 -1.2501 C.2 1 noname 0.1379 31 C30 -2.7283 9.3921 0.7808 C.3 1 noname -0.0502 32 O2 7.2746 2.6724 0.0823 O.3 1 noname -0.2042 33 O3 -4.7103 8.8954 -1.1621 O.2 1 noname -0.2537 34 O4 -2.9205 8.4529 -2.4556 O.3 1 noname -0.2172 35 C31 8.5299 2.2412 0.3288 C.2 1 noname 0.1413 36 O5 9.3150 2.0274 -0.6202 O.2 1 noname -0.2538 37 C32 8.9706 2.0245 1.7037 C.3 1 noname 0.0430 38 C33 10.1681 2.9283 2.0039 C.3 1 noname 0.0428 39 C34 10.6087 2.7116 3.3788 C.2 1 noname 0.1350 40 O6 11.5805 3.3538 3.8323 O.2 1 noname -0.2558 41 O7 9.9667 1.8175 4.1605 O.3 1 noname -0.2188 42 H1 0.8817 7.1868 -0.2939 H 1 noname 0.0659 43 H2 2.9529 5.1138 -1.7777 H 1 noname 0.0398 44 H3 -0.9877 6.4810 -2.1684 H 1 noname 0.0355 45 H4 0.9635 1.5099 -1.0492 H 1 noname 0.0273 46 H5 2.4688 1.8149 -2.1471 H 1 noname 0.0273 47 H6 1.6369 2.7514 -3.3764 H 1 noname 0.0236 48 H7 0.7376 4.2825 -3.2532 H 1 noname 0.0236 49 H8 2.5141 4.2825 -3.1431 H 1 noname 0.0236 50 H9 3.3322 3.1502 1.2022 H 1 noname 0.0315 51 H10 5.8400 5.1779 -0.7221 H 1 noname 0.0273 52 H11 4.5478 5.7266 0.5403 H 1 noname 0.0273 53 H12 4.8953 2.5429 -2.0206 H 1 noname 0.0236 54 H13 4.2460 4.0554 -2.6982 H 1 noname 0.0236 55 H14 5.8216 4.0554 -1.8700 H 1 noname 0.0236 56 H15 -0.8065 3.1881 -2.6524 H 1 noname 0.0276 57 H16 -1.3853 2.3305 -1.0733 H 1 noname 0.0276 58 H17 -0.2891 2.2640 0.5615 H 1 noname 0.0239 59 H18 0.4623 3.6957 1.3058 H 1 noname 0.0239 60 H19 -1.2786 3.6957 0.9347 H 1 noname 0.0239 61 H20 -0.8513 7.5850 0.5169 H 1 noname 0.0284 62 H21 -1.0544 8.4131 -1.1676 H 1 noname 0.0284 63 H22 2.1813 1.4083 0.7695 H 1 noname 0.0270 64 H23 3.4332 0.7660 -0.4893 H 1 noname 0.0270 65 H24 7.0245 4.9455 1.1153 H 1 noname 0.0293 66 H25 5.4988 4.5772 2.1644 H 1 noname 0.0293 67 H26 -2.7148 4.0530 -2.7995 H 1 noname 0.0272 68 H27 -3.1999 3.3882 -1.1003 H 1 noname 0.0272 69 H28 -4.5031 5.2996 -0.1227 H 1 noname 0.0272 70 H29 -2.9302 5.0314 0.8863 H 1 noname 0.0272 71 H30 -4.0394 4.9144 -2.7925 H 1 noname 0.0236 72 H31 -4.4597 6.4066 -1.9178 H 1 noname 0.0236 73 H32 -3.1132 6.4066 -3.0819 H 1 noname 0.0236 74 H33 6.9086 2.6349 2.0746 H 1 noname 0.0615 75 H34 4.7890 0.3057 2.3097 H 1 noname 0.0237 76 H35 5.4966 1.7239 3.1198 H 1 noname 0.0237 77 H36 3.7749 1.7239 2.6681 H 1 noname 0.0237 78 H37 5.8282 -0.0210 0.7051 H 1 noname 0.0237 79 H38 4.6849 0.5582 -0.5301 H 1 noname 0.0237 80 H39 6.3664 1.1421 -0.5301 H 1 noname 0.0237 81 H40 -4.6617 7.3233 0.5979 H 1 noname 0.0277 82 H41 -3.1798 6.9999 1.7221 H 1 noname 0.0277 83 H42 -2.7418 9.1403 1.8413 H 1 noname 0.0241 84 H43 -1.8085 9.9278 0.5463 H 1 noname 0.0241 85 H44 -3.5859 10.0227 0.5463 H 1 noname 0.0241 86 H45 -2.7930 7.5359 -2.7095 H 1 noname 0.2213 87 H46 8.1456 2.3496 2.3376 H 1 noname 0.0378 88 H47 9.3179 0.9923 1.7480 H 1 noname 0.0378 89 H48 10.9930 2.6031 1.3700 H 1 noname 0.0378 90 H49 9.8208 3.9605 1.9596 H 1 noname 0.0378 91 H50 10.1201 2.0313 5.0837 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 2 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 6 8 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 10 19 1 20 12 20 1 21 12 19 1 22 13 21 1 23 15 22 1 24 17 23 1 25 17 24 1 26 17 22 1 27 18 25 1 28 20 26 1 29 20 27 1 30 20 28 1 31 21 26 1 32 23 29 1 33 25 30 1 34 25 31 1 35 25 29 1 36 26 32 1 37 30 33 2 38 30 34 1 39 32 35 1 40 35 36 2 41 35 37 1 42 37 38 1 43 38 39 1 44 39 40 2 45 39 41 1 46 3 42 1 47 4 43 1 48 9 44 1 49 10 45 1 50 10 46 1 51 11 47 1 52 11 48 1 53 11 49 1 54 12 50 1 55 13 51 1 56 13 52 1 57 14 53 1 58 14 54 1 59 14 55 1 60 15 56 1 61 15 57 1 62 16 58 1 63 16 59 1 64 16 60 1 65 18 61 1 66 18 62 1 67 19 63 1 68 19 64 1 69 21 65 1 70 21 66 1 71 22 67 1 72 22 68 1 73 23 69 1 74 23 70 1 75 24 71 1 76 24 72 1 77 24 73 1 78 26 74 1 79 27 75 1 80 27 76 1 81 27 77 1 82 28 78 1 83 28 79 1 84 28 80 1 85 29 81 1 86 29 82 1 87 31 83 1 88 31 84 1 89 31 85 1 90 34 86 1 91 37 87 1 92 37 88 1 93 38 89 1 94 38 90 1 95 41 91 1 @SUBSTRUCTURE 1 noname 1