@MOLECULE 90478724 71 73 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0094 2.2623 2.9060 O.3 1 noname -0.3905 2 O2 -0.7531 4.7221 0.5851 O.3 1 noname -0.1267 3 O3 -2.8677 3.0993 -1.0241 O.3 1 noname -0.1933 4 O4 -5.8061 2.9618 2.3796 O.2 1 noname -0.2896 5 O5 1.4248 4.5004 1.0667 O.2 1 noname -0.2473 6 O6 -1.4040 1.7671 0.1204 O.2 1 noname -0.2431 7 O7 -5.4329 5.3803 -1.6981 O.2 1 noname -0.2820 8 O8 -2.6617 6.8901 1.1016 O.3 1 noname -0.2700 9 N1 -3.5689 2.9782 2.4792 N.3 1 noname -0.0696 10 N2 -4.3274 4.8620 0.1790 N.3 1 noname -0.0565 11 N3 -0.9865 7.0081 5.8447 N.2 1 noname -0.2528 12 N4 -4.4454 7.8367 -1.9275 N.2 1 noname -0.2123 13 C1 -2.7346 4.0167 3.0334 C.3 1 noname 0.0449 14 C2 -1.2578 3.5733 3.3684 C.3 1 noname 0.0820 15 C3 -0.0603 4.5264 2.9368 C.3 1 noname 0.0701 16 C4 -3.4812 4.6853 4.2351 C.3 1 noname -0.0079 17 C5 -4.8105 3.5465 0.3500 C.3 1 noname 0.1147 18 C6 -4.7320 3.1581 1.7857 C.2 1 noname 0.0490 19 C7 1.2653 4.1142 3.6398 C.3 1 noname -0.0505 20 C8 -4.1161 2.5512 -0.6314 C.3 1 noname 0.0891 21 C9 -2.8539 5.9316 4.7691 C.2 1 noname -0.0193 22 C10 0.2564 4.6217 1.4898 C.2 1 noname 0.1648 23 C11 -4.8273 2.3190 -1.9645 C.3 1 noname -0.0360 24 C12 -3.4000 7.2167 4.5408 C.2 1 noname -0.0365 25 C13 -1.6719 5.8804 5.5435 C.2 1 noname 0.0020 26 C14 -0.7688 3.9020 -0.4694 C.2 1 noname 0.0893 27 C15 -1.6970 2.8844 -0.3770 C.2 1 noname 0.1294 28 C16 -4.6189 5.7244 -0.8168 C.2 1 noname 0.0523 29 C17 0.0870 4.0839 -1.5114 C.2 1 noname 0.0355 30 C18 -2.6767 8.3759 4.8721 C.2 1 noname -0.0254 31 C19 -1.4251 8.2359 5.4924 C.2 1 noname -0.0028 32 C20 0.9476 5.2427 -1.6930 C.3 1 noname -0.0320 33 C21 -4.0690 7.0169 -0.9078 C.2 1 noname 0.0664 34 C22 0.2637 3.1100 -2.5486 C.3 1 noname -0.0408 35 C23 0.2668 6.4579 -2.3617 C.3 1 noname -0.0615 36 C24 -3.1342 7.5338 0.0289 C.2 1 noname 0.0655 37 C25 -2.6327 8.8152 -0.1169 C.2 1 noname -0.0012 38 C26 -3.9768 9.0971 -2.0940 C.2 1 noname -0.0066 39 C27 -3.0464 9.6159 -1.1783 C.2 1 noname -0.0097 40 H1 -2.6423 4.7746 2.2782 H 1 noname 0.0500 41 H2 -1.2098 3.3869 4.4222 H 1 noname 0.0625 42 H3 -0.2827 5.5442 3.2335 H 1 noname 0.0433 43 H4 -4.5039 4.9313 3.9403 H 1 noname 0.0333 44 H5 -3.5598 3.9508 5.0327 H 1 noname 0.0333 45 H6 -3.2985 2.0680 2.6173 H 1 noname 0.1314 46 H7 -5.8670 3.6317 0.1159 H 1 noname 0.0594 47 H8 2.0793 4.8012 3.3755 H 1 noname 0.0239 48 H9 1.1466 4.1484 4.7125 H 1 noname 0.0239 49 H10 1.5589 3.1047 3.3258 H 1 noname 0.0239 50 H11 -4.0072 1.5733 -0.1753 H 1 noname 0.0628 51 H12 -1.0265 2.3476 1.9569 H 1 noname 0.2105 52 H13 -3.6930 5.1645 0.8112 H 1 noname 0.1323 53 H14 -5.8134 1.8925 -1.7807 H 1 noname 0.0257 54 H15 -4.9340 3.2682 -2.4896 H 1 noname 0.0257 55 H16 -4.2416 1.6306 -2.5737 H 1 noname 0.0257 56 H17 -4.3200 7.3247 4.1084 H 1 noname 0.0626 57 H18 -1.2942 4.9937 5.8656 H 1 noname 0.0842 58 H19 -3.0391 9.3016 4.6478 H 1 noname 0.0638 59 H20 -0.8514 9.0532 5.6976 H 1 noname 0.0839 60 H21 1.3615 5.5424 -0.7302 H 1 noname 0.0310 61 H22 1.7356 4.9604 -2.3912 H 1 noname 0.0310 62 H23 -0.4453 3.3038 -3.3536 H 1 noname 0.0277 63 H24 0.0904 2.1129 -2.1441 H 1 noname 0.0277 64 H25 1.2802 3.1731 -2.9368 H 1 noname 0.0277 65 H26 0.9860 7.2716 -2.4545 H 1 noname 0.0234 66 H27 -0.5746 6.7846 -1.7507 H 1 noname 0.0234 67 H28 -0.0912 6.1747 -3.3515 H 1 noname 0.0234 68 H29 -1.9572 9.1573 0.5721 H 1 noname 0.0651 69 H30 -4.2931 9.6635 -2.8750 H 1 noname 0.0839 70 H31 -2.6778 10.5513 -1.2764 H 1 noname 0.0639 71 H32 -2.0321 7.4696 1.5793 H 1 noname 0.2182 @BOND 1 14 1 1 2 1 51 1 3 2 22 1 4 2 26 1 5 3 20 1 6 3 27 1 7 4 18 2 8 5 22 2 9 6 27 2 10 7 28 2 11 8 36 1 12 8 71 1 13 9 13 1 14 9 18 1 15 9 45 1 16 17 10 1 17 10 28 1 18 10 52 1 19 11 25 1 20 11 31 2 21 12 33 1 22 12 38 2 23 13 14 1 24 13 16 1 25 13 40 1 26 14 15 1 27 14 41 1 28 15 19 1 29 15 22 1 30 15 42 1 31 16 21 1 32 16 43 1 33 16 44 1 34 17 18 1 35 17 20 1 36 17 46 1 37 19 47 1 38 19 48 1 39 19 49 1 40 20 23 1 41 20 50 1 42 21 24 1 43 21 25 2 44 23 53 1 45 23 54 1 46 23 55 1 47 24 30 2 48 24 56 1 49 25 57 1 50 26 27 1 51 26 29 2 52 28 33 1 53 29 32 1 54 29 34 1 55 30 31 1 56 30 58 1 57 31 59 1 58 32 35 1 59 32 60 1 60 32 61 1 61 33 36 2 62 34 62 1 63 34 63 1 64 34 64 1 65 35 65 1 66 35 66 1 67 35 67 1 68 36 37 1 69 37 39 2 70 37 68 1 71 38 39 1 72 38 69 1 73 39 70 1 @SUBSTRUCTURE 1 noname 1