@MOLECULE DB02929 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 -1.5079 -1.4048 1.2388 S.3 1 noname -0.1189 2 C1 -0.0362 -0.4685 1.0055 C.2 1 noname -0.0315 3 C2 -2.7144 -0.8922 -0.0402 C.3 1 noname 0.0113 4 C3 0.6462 -0.3152 -0.2666 C.2 1 noname -0.0165 5 C4 0.4671 0.1605 2.1829 C.2 1 noname -0.0272 6 C5 -2.2944 -1.4590 -1.4133 C.3 1 noname 0.0156 7 C6 1.8034 0.5192 -0.3659 C.2 1 noname -0.0152 8 C7 0.2507 -1.0568 -1.4775 C.3 1 noname 0.0321 9 C8 1.6271 0.9751 2.0685 C.2 1 noname -0.0232 10 N1 -1.1111 -0.8301 -2.0613 N.3 1 noname -0.0661 11 C9 2.2799 1.1589 0.8181 C.2 1 noname 0.0035 12 C10 -1.3338 0.4136 -2.8183 C.2 1 noname 0.0440 13 O1 3.3697 1.9526 0.7497 O.3 1 noname -0.2773 14 O2 -1.9227 1.4276 -2.3853 O.2 1 noname -0.2946 15 C11 -0.7310 0.2699 -4.2192 C.3 1 noname 0.0342 16 C12 2.9677 3.2857 0.4714 C.3 1 noname 0.0423 17 C13 -0.8143 1.5813 -5.0019 C.3 1 noname 0.0065 18 N2 0.3545 1.8467 -5.8867 N.3 1 noname -0.3027 19 C14 -0.1583 2.6719 -7.0451 C.3 1 noname -0.0015 20 C15 1.5420 2.3775 -5.0965 C.3 1 noname -0.0015 21 C16 0.7460 3.8197 -7.5919 C.3 1 noname -0.0372 22 C17 1.7296 3.9347 -5.0947 C.3 1 noname -0.0372 23 C18 1.5801 4.5659 -6.5115 C.3 1 noname -0.0349 24 C19 1.0731 6.0033 -6.3786 C.3 1 noname 0.0071 25 C20 1.2121 6.6889 -7.6601 C.2 1 noname -0.0577 26 C21 0.8147 8.0149 -7.7856 C.2 1 noname -0.0649 27 C22 1.7419 6.0155 -8.7547 C.2 1 noname -0.0649 28 C23 0.9470 8.6676 -9.0057 C.2 1 noname -0.0634 29 C24 1.8742 6.6682 -9.9747 C.2 1 noname -0.0634 30 C25 1.4768 7.9942 -10.1003 C.2 1 noname -0.0694 31 H1 -3.6751 -1.3697 0.1524 H 1 noname 0.0397 32 H2 -2.6609 0.1875 -0.1803 H 1 noname 0.0397 33 H3 -0.0227 0.0220 3.1467 H 1 noname 0.0635 34 H4 -1.9898 -2.4897 -1.2317 H 1 noname 0.0444 35 H5 -3.1212 -1.2465 -2.0910 H 1 noname 0.0444 36 H6 2.3097 0.6639 -1.3203 H 1 noname 0.0653 37 H7 0.9469 -0.7136 -2.2427 H 1 noname 0.0486 38 H8 0.2544 -2.1015 -1.1665 H 1 noname 0.0486 39 H9 2.0235 1.4681 2.9561 H 1 noname 0.0650 40 H10 0.3301 0.0646 -4.0776 H 1 noname 0.0374 41 H11 -1.3581 -0.4450 -4.7518 H 1 noname 0.0374 42 H12 2.8066 3.8197 1.4079 H 1 noname 0.0535 43 H13 3.7459 3.7874 -0.1037 H 1 noname 0.0535 44 H14 2.0418 3.2735 -0.1037 H 1 noname 0.0535 45 H15 -1.6653 1.4801 -5.6755 H 1 noname 0.0435 46 H16 -0.7983 2.3799 -4.2602 H 1 noname 0.0435 47 H17 -0.2490 1.9571 -7.8629 H 1 noname 0.0430 48 H18 -1.0472 3.1638 -6.6500 H 1 noname 0.0430 49 H19 1.3337 2.0998 -4.0632 H 1 noname 0.0430 50 H20 2.4167 1.9711 -5.6043 H 1 noname 0.0430 51 H21 1.4753 3.3358 -8.2417 H 1 noname 0.0282 52 H22 0.0624 4.5644 -7.9995 H 1 noname 0.0282 53 H23 0.9101 4.3382 -4.4998 H 1 noname 0.0282 54 H24 2.7616 4.1155 -4.7943 H 1 noname 0.0282 55 H25 2.5932 4.5149 -6.9106 H 1 noname 0.0307 56 H26 0.0028 5.9576 -6.1776 H 1 noname 0.0318 57 H27 1.7358 6.5235 -5.6869 H 1 noname 0.0318 58 H28 0.3992 8.5429 -6.9273 H 1 noname 0.0625 59 H29 2.0536 4.9757 -8.6562 H 1 noname 0.0625 60 H30 0.6353 9.7074 -9.1042 H 1 noname 0.0622 61 H31 2.2897 6.1402 -10.8331 H 1 noname 0.0622 62 H32 1.5805 8.5061 -11.0570 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 6 10 1 10 7 11 2 11 8 10 1 12 9 11 1 13 10 12 1 14 11 13 1 15 12 14 2 16 12 15 1 17 13 16 1 18 15 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 21 23 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 3 31 1 35 3 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 26 58 1 62 27 59 1 63 28 60 1 64 29 61 1 65 30 62 1 @SUBSTRUCTURE 1 noname 1