@MOLECULE 21068 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 3.5374 2.4699 -2.0413 O.2 1 noname -0.2567 2 C1 2.3860 2.2600 -1.6024 C.2 1 noname 0.1067 3 O2 1.4763 1.2911 -2.1417 O.3 1 noname -0.2022 4 C2 1.7964 2.9618 -0.4851 C.2 1 noname 0.0670 5 C3 1.2502 0.3212 -1.1093 C.3 1 noname 0.1011 6 C4 1.9548 4.2568 -0.7178 C.2 1 noname -0.0794 7 C5 1.2217 2.1400 0.6092 C.3 1 noname 0.0695 8 C6 0.3470 0.9069 0.0777 C.3 1 noname 0.0354 9 C7 1.0782 -1.0475 -1.8065 C.3 1 noname 0.0741 10 N1 1.7634 5.4207 -0.2055 N.3 1 noname -0.1497 11 C8 0.4459 2.8802 1.7416 C.2 1 noname 0.1807 12 C9 -1.0790 1.3601 -0.2243 C.2 1 noname 0.0030 13 C10 0.3716 -0.1544 1.2264 C.3 1 noname -0.0521 14 O3 2.2554 -1.3574 -2.5378 O.3 1 noname -0.3818 15 C11 1.1771 5.7782 1.0583 C.3 1 noname 0.0262 16 C12 2.4067 6.3170 -1.0909 C.3 1 noname 0.0262 17 O4 0.8636 3.0447 2.9082 O.2 1 noname -0.2689 18 C13 -0.9127 3.3791 1.2096 C.2 1 noname 0.1418 19 C14 -1.6079 2.5553 0.2161 C.2 1 noname 0.0646 20 C15 -2.0415 0.4544 -0.8831 C.3 1 noname 0.0903 21 C16 2.0974 -2.6149 -3.1783 C.3 1 noname 0.0357 22 C17 1.3382 7.2925 1.4162 C.3 1 noname 0.0598 23 C18 3.2422 7.3340 -0.2525 C.3 1 noname 0.0598 24 O5 -1.4066 4.4540 1.6136 O.2 1 noname -0.2743 25 C19 -2.9383 3.1231 -0.2057 C.3 1 noname -0.0041 26 O6 -1.7040 -0.8607 -1.2614 O.3 1 noname -0.2023 27 C20 -2.9066 1.1597 -1.9455 C.3 1 noname -0.0136 28 O7 2.5319 7.9413 0.8768 O.3 1 noname -0.3786 29 C21 -3.7495 2.2669 -1.2445 C.3 1 noname 0.0033 30 C22 -2.8929 4.5625 -0.7869 C.3 1 noname -0.0431 31 C23 -2.3843 -1.9068 -0.7464 C.2 1 noname 0.1405 32 C24 -4.1861 3.2322 -2.3834 C.3 1 noname 0.0602 33 C25 -4.9416 1.6019 -0.4968 C.3 1 noname -0.0565 34 C26 -3.8379 4.6632 -1.9792 C.3 1 noname -0.0258 35 O8 -2.0849 -3.0732 -1.0819 O.2 1 noname -0.2548 36 C27 -3.4696 -1.6760 0.2024 C.3 1 noname 0.0221 37 O9 -5.5633 3.2227 -2.7713 O.3 1 noname -0.3924 38 H1 2.1532 0.1223 -0.5322 H 1 noname 0.0643 39 H2 2.4122 4.4284 -1.6922 H 1 noname 0.0756 40 H3 2.1763 1.8483 1.0469 H 1 noname 0.0450 41 H4 1.0076 -1.8157 -1.0364 H 1 noname 0.0594 42 H5 0.2916 -0.9522 -2.5550 H 1 noname 0.0594 43 H6 0.3624 -1.1558 0.7962 H 1 noname 0.0241 44 H7 1.2745 -0.0234 1.8228 H 1 noname 0.0241 45 H8 -0.5051 -0.0234 1.8608 H 1 noname 0.0241 46 H9 0.1127 5.5849 0.9251 H 1 noname 0.0458 47 H10 1.7474 5.2066 1.7905 H 1 noname 0.0458 48 H11 3.0921 5.7018 -1.6739 H 1 noname 0.0458 49 H12 1.6008 6.8565 -1.5885 H 1 noname 0.0458 50 H13 -2.5446 0.1120 0.0212 H 1 noname 0.0658 51 H14 1.9992 -3.3966 -2.4250 H 1 noname 0.0529 52 H15 1.2028 -2.5957 -3.8008 H 1 noname 0.0529 53 H16 2.9689 -2.8176 -3.8008 H 1 noname 0.0529 54 H17 0.5111 7.8189 0.9398 H 1 noname 0.0579 55 H18 1.4700 7.3490 2.4967 H 1 noname 0.0579 56 H19 4.0519 6.7700 0.2105 H 1 noname 0.0579 57 H20 3.4692 8.1729 -0.9104 H 1 noname 0.0579 58 H21 -3.4028 3.1104 0.7803 H 1 noname 0.0360 59 H22 -2.2203 1.6617 -2.6275 H 1 noname 0.0303 60 H23 -3.6063 0.4157 -2.3262 H 1 noname 0.0303 61 H24 -3.2903 5.2292 -0.0216 H 1 noname 0.0274 62 H25 -1.8871 4.7185 -1.1768 H 1 noname 0.0274 63 H26 -3.7168 2.8708 -3.2985 H 1 noname 0.0606 64 H27 -4.7888 1.6871 0.5790 H 1 noname 0.0237 65 H28 -5.8691 2.1036 -0.7730 H 1 noname 0.0237 66 H29 -5.0019 0.5491 -0.7730 H 1 noname 0.0237 67 H30 -4.7554 5.1351 -1.6278 H 1 noname 0.0293 68 H31 -3.2771 5.1071 -2.8018 H 1 noname 0.0293 69 H32 -3.0865 -1.7575 1.2196 H 1 noname 0.0336 70 H33 -3.8812 -0.6785 0.0480 H 1 noname 0.0336 71 H34 -4.2515 -2.4195 0.0480 H 1 noname 0.0336 72 H35 -6.1167 3.2189 -1.9869 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 23 28 1 31 29 25 1 32 25 30 1 33 26 31 1 34 27 29 1 35 32 29 1 36 29 33 1 37 30 34 1 38 31 35 2 39 31 36 1 40 32 37 1 41 32 34 1 42 5 38 1 43 6 39 1 44 7 40 1 45 9 41 1 46 9 42 1 47 13 43 1 48 13 44 1 49 13 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 20 50 1 55 21 51 1 56 21 52 1 57 21 53 1 58 22 54 1 59 22 55 1 60 23 56 1 61 23 57 1 62 25 58 1 63 27 59 1 64 27 60 1 65 30 61 1 66 30 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 36 69 1 74 36 70 1 75 36 71 1 76 37 72 1 @SUBSTRUCTURE 1 noname 1