@MOLECULE 76966330 71 73 1 SMALL USER_CHARGES @ATOM 1 O1 3.2888 2.8271 0.1883 O.2 1 noname -0.2883 2 O2 5.6707 2.4685 1.3409 O.3 1 noname -0.2138 3 O3 6.0016 0.3787 0.7050 O.2 1 noname -0.2493 4 O4 2.9433 5.1843 4.7386 O.3 1 noname -0.2024 5 O5 3.1072 7.1764 3.9251 O.2 1 noname -0.2478 6 N1 2.7968 1.2832 1.8157 N.3 1 noname -0.0531 7 N2 1.6906 4.8594 1.7050 N.3 1 noname -0.2949 8 C1 2.5370 -0.9956 1.8784 C.3 1 noname -0.0232 9 C2 1.8226 0.3286 2.2922 C.3 1 noname 0.0209 10 C3 3.9730 -0.7581 2.3246 C.3 1 noname -0.0231 11 C4 4.1205 0.7770 2.1808 C.3 1 noname 0.1034 12 C5 1.8572 -2.2736 2.4478 C.3 1 noname -0.0488 13 C6 0.3549 0.2940 1.7613 C.3 1 noname -0.0367 14 C7 0.3681 -2.3038 1.9925 C.3 1 noname -0.0529 15 C8 -0.3901 -0.9740 2.2771 C.3 1 noname -0.0518 16 C9 2.5336 2.4754 1.1230 C.2 1 noname 0.0551 17 C10 5.2928 1.1759 1.3654 C.2 1 noname 0.1441 18 C11 1.4167 3.4145 1.4412 C.3 1 noname 0.0794 19 C12 3.0006 8.2258 -0.8144 C.3 1 noname -0.0413 20 C13 3.0486 6.7701 -0.2671 C.3 1 noname -0.0484 21 C14 3.3584 8.1715 -2.3421 C.3 1 noname -0.0504 22 C15 1.6453 8.9477 -0.4596 C.3 1 noname -0.0504 23 C16 2.9781 5.4688 2.1569 C.3 1 noname 0.0945 24 C17 3.2392 6.7156 1.2624 C.3 1 noname -0.0278 25 C18 0.3473 3.4217 0.3221 C.3 1 noname -0.0412 26 C19 2.5963 9.1642 -3.2745 C.3 1 noname -0.0530 27 C20 0.5529 8.8822 -1.5677 C.3 1 noname -0.0530 28 C21 1.0658 9.2980 -2.9833 C.3 1 noname -0.0533 29 C22 2.9981 5.9607 3.5981 C.2 1 noname 0.1489 30 C23 2.6780 3.7953 4.9456 C.3 1 noname 0.0536 31 C24 1.1857 3.5088 5.1501 C.3 1 noname -0.0409 32 H1 2.5725 -1.0886 0.7856 H 1 noname 0.0319 33 H2 1.7669 0.4174 3.3872 H 1 noname 0.0475 34 H3 4.0785 -1.0366 3.3732 H 1 noname 0.0291 35 H4 4.7053 -1.3199 1.7447 H 1 noname 0.0291 36 H5 4.3429 1.1030 3.2045 H 1 noname 0.0580 37 H6 1.9039 -2.2555 3.5367 H 1 noname 0.0270 38 H7 2.3724 -3.1767 2.1204 H 1 noname 0.0270 39 H8 -0.1735 1.1869 2.0954 H 1 noname 0.0283 40 H9 0.4049 0.2368 0.6739 H 1 noname 0.0283 41 H10 -0.1462 -3.1282 2.4864 H 1 noname 0.0267 42 H11 0.3791 -2.4269 0.9095 H 1 noname 0.0267 43 H12 -1.3831 -1.0190 1.8299 H 1 noname 0.0267 44 H13 -0.4541 -0.8717 3.3604 H 1 noname 0.0267 45 H14 0.9462 3.0701 2.3526 H 1 noname 0.0559 46 H15 3.7500 8.8004 -0.2700 H 1 noname 0.0302 47 H16 2.1298 6.2498 -0.5375 H 1 noname 0.0270 48 H17 3.8900 6.2345 -0.7067 H 1 noname 0.0270 49 H18 0.9176 5.2606 2.2398 H 1 noname 0.1237 50 H19 3.2272 7.1540 -2.7101 H 1 noname 0.0269 51 H20 4.4291 8.3419 -2.4544 H 1 noname 0.0269 52 H21 1.2469 8.5370 0.4682 H 1 noname 0.0269 53 H22 1.8920 10.0035 -0.3482 H 1 noname 0.0269 54 H23 3.8032 4.7907 1.9697 H 1 noname 0.0574 55 H24 2.7782 7.5923 1.7174 H 1 noname 0.0288 56 H25 4.2919 6.9519 1.4182 H 1 noname 0.0288 57 H26 -0.2888 9.5149 -1.2859 H 1 noname 0.0266 58 H27 0.2586 7.8355 -1.6448 H 1 noname 0.0266 59 H28 2.7442 8.8724 -4.3142 H 1 noname 0.0266 60 H29 3.0242 10.1469 -3.0763 H 1 noname 0.0266 61 H30 0.0849 2.3958 0.0637 H 1 noname 0.0251 62 H31 -0.5413 3.9469 0.6721 H 1 noname 0.0251 63 H32 0.7454 3.9274 -0.5575 H 1 noname 0.0251 64 H33 0.5024 8.7605 -3.7461 H 1 noname 0.0266 65 H34 0.8461 10.3567 -3.1207 H 1 noname 0.0266 66 H35 6.4594 2.7435 0.8375 H 1 noname 0.2213 67 H36 3.0440 3.2244 4.0923 H 1 noname 0.0570 68 H37 3.1860 3.4794 5.8568 H 1 noname 0.0570 69 H38 1.0386 2.4396 5.3030 H 1 noname 0.0254 70 H39 0.6300 3.8296 4.2689 H 1 noname 0.0254 71 H40 0.8275 4.0534 6.0237 H 1 noname 0.0254 @BOND 1 1 16 2 2 2 17 1 3 2 66 1 4 3 17 2 5 4 29 1 6 4 30 1 7 5 29 2 8 6 9 1 9 6 11 1 10 6 16 1 11 18 7 1 12 23 7 1 13 7 49 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 32 1 18 9 13 1 19 9 33 1 20 10 11 1 21 10 34 1 22 10 35 1 23 11 17 1 24 11 36 1 25 12 14 1 26 12 37 1 27 12 38 1 28 13 15 1 29 13 39 1 30 13 40 1 31 14 15 1 32 14 41 1 33 14 42 1 34 15 43 1 35 15 44 1 36 16 18 1 37 18 25 1 38 18 45 1 39 19 20 1 40 19 21 1 41 19 22 1 42 19 46 1 43 20 24 1 44 20 47 1 45 20 48 1 46 21 26 1 47 21 50 1 48 21 51 1 49 22 27 1 50 22 52 1 51 22 53 1 52 23 24 1 53 23 29 1 54 23 54 1 55 24 55 1 56 24 56 1 57 25 61 1 58 25 62 1 59 25 63 1 60 26 28 1 61 26 59 1 62 26 60 1 63 27 28 1 64 27 57 1 65 27 58 1 66 28 64 1 67 28 65 1 68 30 31 1 69 30 67 1 70 30 68 1 71 31 69 1 72 31 70 1 73 31 71 1 @SUBSTRUCTURE 1 noname 1