@MOLECULE DB01410 83 88 1 SMALL USER_CHARGES @ATOM 1 O1 5.0486 5.4925 2.4006 O.2 1 noname -0.3034 2 C1 4.5653 4.4245 1.9666 C.2 1 noname 0.0640 3 C2 3.6827 4.3655 0.8096 C.2 1 noname 0.0214 4 C3 4.8329 3.1345 2.5698 C.2 1 noname 0.0163 5 C4 3.1365 3.2320 0.3422 C.2 1 noname -0.0294 6 C5 4.2953 1.9854 2.1039 C.2 1 noname -0.0395 7 C6 3.3907 1.8920 0.9572 C.3 1 noname 0.0127 8 C7 2.3612 3.3540 -0.8863 C.3 1 noname -0.0304 9 C8 4.0823 0.9847 -0.1265 C.3 1 noname 0.0005 10 C9 2.0932 1.2683 1.5379 C.3 1 noname -0.0519 11 C10 3.0489 2.5562 -2.0215 C.3 1 noname -0.0459 12 C11 4.5170 -0.4802 0.2071 C.3 1 noname 0.0590 13 C12 3.7579 1.2107 -1.6577 C.3 1 noname -0.0311 14 O2 3.5038 -1.4160 -0.1462 O.3 1 noname -0.3926 15 C13 5.8483 -0.7812 -0.5480 C.3 1 noname -0.0177 16 C14 5.2048 1.1194 -2.2350 C.3 1 noname -0.0268 17 C15 5.9844 -0.2266 -2.0165 C.3 1 noname 0.0122 18 C16 5.7001 1.7530 -3.5483 C.3 1 noname -0.0195 19 C17 7.4214 0.3532 -2.3240 C.3 1 noname 0.1634 20 C18 5.4736 -1.3665 -2.9602 C.3 1 noname -0.0560 21 C19 7.1983 1.3674 -3.4762 C.3 1 noname 0.0979 22 O3 7.8789 1.1886 -1.2312 O.3 1 noname -0.3346 23 C20 8.5835 -0.6513 -2.5999 C.2 1 noname 0.1770 24 O4 7.9471 2.5325 -3.1443 O.3 1 noname -0.3454 25 C21 8.3960 2.3938 -1.7925 C.3 1 noname 0.1621 26 O5 8.9097 -1.4847 -1.7272 O.2 1 noname -0.2767 27 C22 9.2896 -0.6177 -3.8774 C.3 1 noname 0.1180 28 C23 8.0518 3.6576 -0.9828 C.3 1 noname 0.0101 29 O6 8.6417 -1.4818 -4.7992 O.3 1 noname -0.2006 30 C24 8.3334 3.4782 0.5649 C.3 1 noname -0.0456 31 C25 8.7626 4.8461 -1.7323 C.3 1 noname -0.0456 32 C26 9.1220 -1.6125 -6.0541 C.2 1 noname 0.1435 33 C27 8.9456 4.7430 1.2541 C.3 1 noname -0.0528 34 C28 10.1282 5.2331 -1.1160 C.3 1 noname -0.0528 35 O7 8.5516 -2.3731 -6.8656 O.2 1 noname -0.2527 36 C29 10.3077 -0.8654 -6.4634 C.3 1 noname 0.0395 37 C30 10.0681 5.4575 0.4280 C.3 1 noname -0.0533 38 C31 9.9548 0.0470 -7.6398 C.3 1 noname -0.0534 39 C32 11.4053 -1.8431 -6.8877 C.3 1 noname -0.0534 40 H1 3.4049 5.2526 0.2402 H 1 noname 0.0663 41 H2 5.4851 3.0202 3.4356 H 1 noname 0.0660 42 H3 4.6009 1.1062 2.6710 H 1 noname 0.0586 43 H4 1.4035 2.8771 -0.6780 H 1 noname 0.0313 44 H5 2.3976 4.4102 -1.1532 H 1 noname 0.0313 45 H6 5.0156 1.5172 0.0566 H 1 noname 0.0344 46 H7 2.1360 1.2889 2.6269 H 1 noname 0.0242 47 H8 1.2307 1.8411 1.1974 H 1 noname 0.0242 48 H9 2.0019 0.2369 1.1974 H 1 noname 0.0242 49 H10 2.2369 2.2762 -2.6925 H 1 noname 0.0273 50 H11 3.8463 3.2103 -2.3741 H 1 noname 0.0273 51 H12 4.6038 -0.6500 1.2803 H 1 noname 0.0603 52 H13 3.0305 0.5065 -2.0617 H 1 noname 0.0310 53 H14 3.1111 -1.7787 0.6512 H 1 noname 0.2104 54 H15 6.6186 -0.2669 0.0265 H 1 noname 0.0300 55 H16 5.8752 -1.8664 -0.6466 H 1 noname 0.0300 56 H17 5.4315 1.9385 -1.5525 H 1 noname 0.0313 57 H18 5.2405 1.2275 -4.3854 H 1 noname 0.0297 58 H19 5.6105 2.8364 -3.4696 H 1 noname 0.0297 59 H20 5.1018 -2.1963 -2.3593 H 1 noname 0.0237 60 H21 4.6696 -0.9845 -3.5892 H 1 noname 0.0237 61 H22 6.2939 -1.7123 -3.5892 H 1 noname 0.0237 62 H23 7.5569 1.0018 -4.4384 H 1 noname 0.0640 63 H24 9.4737 2.2314 -1.8082 H 1 noname 0.0925 64 H25 9.1853 0.3906 -4.2780 H 1 noname 0.0657 65 H26 10.2814 -1.0377 -3.7097 H 1 noname 0.0657 66 H27 6.9811 3.8616 -0.9737 H 1 noname 0.0354 67 H28 7.3596 3.3330 1.0326 H 1 noname 0.0271 68 H29 9.0967 2.7041 0.6436 H 1 noname 0.0271 69 H30 8.9860 4.4840 -2.7358 H 1 noname 0.0271 70 H31 8.1226 5.7181 -1.5975 H 1 noname 0.0271 71 H32 8.1299 5.4624 1.3263 H 1 noname 0.0267 72 H33 9.4325 4.3783 2.1586 H 1 noname 0.0267 73 H34 10.7782 4.3721 -1.2716 H 1 noname 0.0267 74 H35 10.3876 6.1977 -1.5522 H 1 noname 0.0267 75 H36 10.6265 -0.2781 -5.6022 H 1 noname 0.0403 76 H37 9.8642 6.5219 0.5441 H 1 noname 0.0266 77 H38 11.0007 5.0371 0.8042 H 1 noname 0.0266 78 H39 9.6949 -0.5613 -8.5061 H 1 noname 0.0238 79 H40 9.1066 0.6761 -7.3699 H 1 noname 0.0238 80 H41 10.8114 0.6761 -7.8814 H 1 noname 0.0238 81 H42 11.8788 -2.2649 -6.0011 H 1 noname 0.0238 82 H43 10.9676 -2.6451 -7.4821 H 1 noname 0.0238 83 H44 12.1516 -1.3160 -7.4821 H 1 noname 0.0238 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 2 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 13 11 1 15 12 14 1 16 12 15 1 17 13 16 1 18 15 17 1 19 16 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 19 21 1 27 21 24 1 28 22 25 1 29 23 26 2 30 23 27 1 31 24 25 1 32 25 28 1 33 27 29 1 34 28 30 1 35 28 31 1 36 29 32 1 37 30 33 1 38 31 34 1 39 32 35 2 40 32 36 1 41 33 37 1 42 34 37 1 43 36 38 1 44 36 39 1 45 3 40 1 46 4 41 1 47 6 42 1 48 8 43 1 49 8 44 1 50 9 45 1 51 10 46 1 52 10 47 1 53 10 48 1 54 11 49 1 55 11 50 1 56 12 51 1 57 13 52 1 58 14 53 1 59 15 54 1 60 15 55 1 61 16 56 1 62 18 57 1 63 18 58 1 64 20 59 1 65 20 60 1 66 20 61 1 67 21 62 1 68 25 63 1 69 27 64 1 70 27 65 1 71 28 66 1 72 30 67 1 73 30 68 1 74 31 69 1 75 31 70 1 76 33 71 1 77 33 72 1 78 34 73 1 79 34 74 1 80 36 75 1 81 37 76 1 82 37 77 1 83 38 78 1 84 38 79 1 85 38 80 1 86 39 81 1 87 39 82 1 88 39 83 1 @SUBSTRUCTURE 1 noname 1