@MOLECULE DB01820 70 72 1 SMALL USER_CHARGES @ATOM 1 O1 6.7327 0.3656 6.1043 O.2 1 noname -0.2580 2 C1 5.8996 0.8309 5.2829 C.2 1 noname 0.0918 3 O2 5.4416 -0.1205 4.4426 O.3 1 noname -0.2179 4 C2 5.5277 2.2248 5.1907 C.2 1 noname 0.0253 5 C3 4.4655 2.8007 4.3468 C.2 1 noname 0.0332 6 C4 6.3607 3.0753 6.0084 C.2 1 noname 0.0011 7 N1 3.4103 2.0734 3.6537 N.3 1 noname -0.0891 8 C5 4.4403 4.2469 4.2835 C.2 1 noname -0.0129 9 C6 6.2150 4.4834 5.9396 C.2 1 noname -0.0405 10 C7 2.6043 2.6339 2.6334 C.2 1 noname -0.0035 11 C8 2.8758 0.8760 4.2034 C.2 1 noname 0.1974 12 C9 5.2786 5.0762 5.0615 C.2 1 noname -0.0285 13 C10 2.4206 2.1482 1.3030 C.2 1 noname -0.0131 14 C11 1.7546 3.6918 3.0646 C.2 1 noname -0.0215 15 O3 3.0077 0.7681 5.4481 O.2 1 noname -0.2337 16 C12 2.1387 -0.2297 3.6293 C.2 1 noname 0.1783 17 C13 1.1397 2.4178 0.6534 C.2 1 noname -0.0291 18 C14 3.3550 1.2720 0.6736 C.2 1 noname -0.0385 19 C15 0.7410 4.2253 2.2654 C.2 1 noname -0.0414 20 O4 1.9448 -1.2645 4.3118 O.2 1 noname -0.2248 21 O5 1.6625 -0.3238 2.3748 O.3 1 noname -0.1944 22 C16 0.4468 3.6116 1.0384 C.2 1 noname -0.0341 23 C17 0.6271 1.4804 -0.3038 C.2 1 noname -0.0445 24 C18 2.8499 0.4273 -0.3687 C.2 1 noname -0.0552 25 C19 -0.5676 4.3442 0.2341 C.3 1 noname 0.0032 26 C20 1.4929 0.4718 -0.8116 C.2 1 noname -0.0563 27 C21 -0.0494 5.1241 -1.0178 C.3 1 noname 0.1201 28 N2 -1.0626 5.9079 -1.5639 N.2 1 noname -0.2244 29 C22 0.4504 4.1633 -2.1205 C.2 1 noname 0.0302 30 C23 -0.8907 7.1229 -1.9277 C.2 1 noname 0.0192 31 O6 -0.5768 3.2634 -2.5495 O.3 1 noname -0.2588 32 N3 1.6353 4.1713 -2.5914 N.2 1 noname -0.2225 33 O7 -1.8971 7.8075 -2.4384 O.3 1 noname -0.2659 34 C24 0.3915 7.7386 -1.7810 C.3 1 noname -0.0002 35 C25 1.9908 3.2770 -3.5735 C.3 1 noname 0.0416 36 C26 3.4552 3.4975 -3.9581 C.3 1 noname -0.0334 37 C27 3.8508 2.5024 -5.0509 C.3 1 noname -0.0518 38 C28 5.3152 2.7228 -5.4356 C.3 1 noname -0.0561 39 C29 5.7108 1.7277 -6.5283 C.3 1 noname -0.0654 40 H1 5.0885 -0.8539 4.9516 H 1 noname 0.2216 41 H2 7.1049 2.6512 6.6824 H 1 noname 0.0631 42 H3 3.7453 4.7435 3.6064 H 1 noname 0.0639 43 H4 6.8330 5.1207 6.5721 H 1 noname 0.0622 44 H5 5.2038 6.1610 4.9851 H 1 noname 0.0623 45 H6 1.8872 4.1160 4.0599 H 1 noname 0.0639 46 H7 4.4025 1.2492 0.9740 H 1 noname 0.0629 47 H8 0.1888 5.1058 2.5937 H 1 noname 0.0626 48 H9 1.5717 -1.2491 2.1356 H 1 noname 0.2218 49 H10 -0.4080 1.5338 -0.6412 H 1 noname 0.0629 50 H11 3.5279 -0.2805 -0.8457 H 1 noname 0.0622 51 H12 -1.2225 3.5603 -0.1461 H 1 noname 0.0343 52 H13 -0.9585 5.0960 0.9198 H 1 noname 0.0343 53 H14 1.1211 -0.2577 -1.5311 H 1 noname 0.0622 54 H15 0.7197 5.8375 -0.7219 H 1 noname 0.0645 55 H16 -1.0104 2.8835 -1.7819 H 1 noname 0.2196 56 H17 -2.4306 8.1705 -1.7276 H 1 noname 0.2195 57 H18 0.6223 7.8495 -0.7215 H 1 noname 0.0317 58 H19 1.1501 7.1157 -2.2548 H 1 noname 0.0317 59 H20 0.3796 8.7202 -2.2548 H 1 noname 0.0317 60 H21 1.8983 2.2965 -3.1065 H 1 noname 0.0515 61 H22 1.3648 3.5352 -4.4276 H 1 noname 0.0515 62 H23 3.5181 4.4918 -4.4002 H 1 noname 0.0285 63 H24 4.0516 3.2531 -3.0791 H 1 noname 0.0285 64 H25 3.7878 1.5080 -4.6088 H 1 noname 0.0267 65 H26 3.2544 2.7467 -5.9299 H 1 noname 0.0267 66 H27 5.3781 3.7171 -5.8777 H 1 noname 0.0264 67 H28 5.9116 2.4784 -4.5565 H 1 noname 0.0264 68 H29 5.5772 0.7108 -6.1594 H 1 noname 0.0230 69 H30 5.0817 1.8817 -7.4050 H 1 noname 0.0230 70 H31 6.7553 1.8817 -6.7991 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 7 11 1 11 8 12 2 12 9 12 1 13 10 13 1 14 10 14 2 15 11 15 2 16 11 16 1 17 13 17 1 18 13 18 2 19 14 19 1 20 16 20 2 21 16 21 1 22 17 22 1 23 17 23 2 24 18 24 1 25 19 22 2 26 22 25 1 27 23 26 1 28 24 26 2 29 25 27 1 30 27 28 1 31 27 29 1 32 28 30 2 33 29 31 1 34 29 32 2 35 30 33 1 36 30 34 1 37 32 35 1 38 35 36 1 39 36 37 1 40 37 38 1 41 38 39 1 42 3 40 1 43 6 41 1 44 8 42 1 45 9 43 1 46 12 44 1 47 14 45 1 48 18 46 1 49 19 47 1 50 21 48 1 51 23 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 26 53 1 56 27 54 1 57 31 55 1 58 33 56 1 59 34 57 1 60 34 58 1 61 34 59 1 62 35 60 1 63 35 61 1 64 36 62 1 65 36 63 1 66 37 64 1 67 37 65 1 68 38 66 1 69 38 67 1 70 39 68 1 71 39 69 1 72 39 70 1 @SUBSTRUCTURE 1 noname 1