@MOLECULE DB06705 89 91 1 SMALL USER_CHARGES @ATOM 1 P1 -1.3843 -4.6484 4.8834 P 1 noname -0.1434 2 O1 -1.2977 -4.4461 6.3065 O.2 1 noname -0.3670 3 O2 -2.8605 -4.8146 4.4775 O.3 1 noname -0.2514 4 O3 -0.7854 -3.4312 4.1545 O.3 1 noname -0.2525 5 O4 -0.5997 -5.9157 4.4964 O.3 1 noname -0.3670 6 C1 -2.9460 -5.0141 3.0742 C.3 1 noname 0.0608 7 C2 0.5758 -3.2779 4.5288 C.3 1 noname 0.0666 8 C3 -2.1481 -6.3028 2.6806 C.3 1 noname -0.0257 9 C4 -4.4443 -4.9286 2.6249 C.3 1 noname -0.0257 10 C5 1.1708 -2.0687 3.8046 C.3 1 noname 0.0449 11 C6 -2.6763 -7.0162 1.3882 C.3 1 noname -0.0370 12 C7 -5.0785 -6.3009 2.2502 C.3 1 noname -0.0370 13 N1 2.5723 -1.9109 4.1899 N.3 1 noname -0.2979 14 C8 1.0788 -2.2836 2.2925 C.3 1 noname 0.0157 15 C9 -4.2310 -7.0892 1.1892 C.3 1 noname 0.0455 16 C10 2.6603 -1.7055 5.6348 C.3 1 noname 0.0369 17 C11 3.1409 -0.7554 3.4979 C.3 1 noname 0.0369 18 N2 1.8236 -3.4868 1.9251 N.3 1 noname -0.3009 19 C12 -4.6280 -6.8997 -0.2398 C.2 1 noname -0.0516 20 C13 -4.5073 -8.4992 1.4481 C.2 1 noname -0.0516 21 C14 4.0598 -1.5479 6.0196 C.2 1 noname -0.0643 22 C15 2.3970 0.4462 3.8649 C.2 1 noname -0.0643 23 C16 1.7357 -3.6922 0.4803 C.3 1 noname 0.0370 24 C17 3.2251 -3.3290 2.3105 C.3 1 noname 0.0107 25 C18 -4.5322 -8.0307 -1.1343 C.2 1 noname -0.0570 26 C19 -5.1545 -5.6453 -0.7491 C.2 1 noname -0.0570 27 C20 -4.1927 -9.0537 2.6833 C.2 1 noname -0.0570 28 C21 -5.0850 -9.2872 0.4595 C.2 1 noname -0.0570 29 O5 4.5792 -2.3467 6.8287 O.2 1 noname -0.4765 30 O6 4.7929 -0.5396 5.5016 O.3 1 noname -0.4765 31 O7 2.7201 1.5530 3.3823 O.2 1 noname -0.4765 32 O8 1.3602 0.3617 4.7253 O.3 1 noname -0.4765 33 C22 0.3361 -3.8497 0.0954 C.2 1 noname -0.0643 34 C23 4.0046 -4.5881 1.9259 C.3 1 noname 0.0103 35 C24 -4.9640 -7.9230 -2.4867 C.2 1 noname -0.0611 36 C25 -5.6130 -5.5254 -2.0895 C.2 1 noname -0.0611 37 C26 -4.4558 -10.3961 2.9299 C.2 1 noname -0.0611 38 C27 -5.3481 -10.6296 0.7060 C.2 1 noname -0.0611 39 O9 -0.0448 -4.9034 -0.4588 O.2 1 noname -0.4765 40 O10 -0.5465 -2.8575 0.3381 O.3 1 noname -0.4765 41 N3 5.4061 -4.4303 2.3113 N.3 1 noname -0.3031 42 C28 -5.5090 -6.6780 -2.9305 C.2 1 noname -0.0643 43 C29 -5.0334 -11.1841 1.9412 C.2 1 noname -0.0643 44 C30 6.1509 -5.6335 1.9438 C.3 1 noname 0.0365 45 C31 5.4940 -4.2249 3.7561 C.3 1 noname 0.0365 46 C32 6.0631 -5.8386 0.5010 C.2 1 noname -0.0643 47 C33 6.8936 -4.0674 4.1409 C.2 1 noname -0.0643 48 O11 7.1031 -5.8563 -0.1923 O.2 1 noname -0.4765 49 O12 4.8587 -6.0092 -0.0844 O.3 1 noname -0.4765 50 O13 7.2746 -3.0137 4.6951 O.2 1 noname -0.4765 51 O14 7.7762 -5.0596 3.8982 O.3 1 noname -0.4765 52 H1 -2.4318 -4.1749 2.6057 H 1 noname 0.0601 53 H2 0.5609 -3.0585 5.5963 H 1 noname 0.0581 54 H3 1.0804 -4.1723 4.1632 H 1 noname 0.0581 55 H4 -1.1398 -5.9648 2.4415 H 1 noname 0.0293 56 H5 -2.3072 -7.0094 3.4952 H 1 noname 0.0293 57 H6 -4.9971 -4.5775 3.4962 H 1 noname 0.0293 58 H7 -4.4468 -4.3430 1.7055 H 1 noname 0.0293 59 H8 0.6547 -1.1537 4.0953 H 1 noname 0.0504 60 H9 -2.3126 -6.4075 0.5603 H 1 noname 0.0280 61 H10 -2.3538 -8.0528 1.4852 H 1 noname 0.0280 62 H11 -5.0586 -6.8987 3.1614 H 1 noname 0.0280 63 H12 -6.0296 -6.0703 1.7703 H 1 noname 0.0280 64 H13 0.0359 -2.4913 2.0529 H 1 noname 0.0447 65 H14 1.5938 -1.4527 1.8104 H 1 noname 0.0447 66 H15 2.1669 -0.7574 5.8489 H 1 noname 0.0415 67 H16 2.3063 -2.6226 6.1055 H 1 noname 0.0415 68 H17 4.1538 -0.6266 3.8794 H 1 noname 0.0415 69 H18 2.9760 -0.9138 2.4322 H 1 noname 0.0415 70 H19 2.0897 -2.7750 0.0095 H 1 noname 0.0415 71 H20 2.2291 -4.6402 0.2662 H 1 noname 0.0415 72 H21 3.6112 -2.5065 1.7083 H 1 noname 0.0443 73 H22 3.2312 -3.2579 3.3981 H 1 noname 0.0443 74 H23 -4.1278 -8.9802 -0.7834 H 1 noname 0.0625 75 H24 -5.2071 -4.7670 -0.1057 H 1 noname 0.0625 76 H25 -3.7397 -8.4357 3.4586 H 1 noname 0.0625 77 H26 -5.3317 -8.8524 -0.5091 H 1 noname 0.0625 78 H27 3.6185 -5.4106 2.5280 H 1 noname 0.0443 79 H28 3.9985 -4.6592 0.8383 H 1 noname 0.0443 80 H29 -4.8796 -8.7720 -3.1650 H 1 noname 0.0622 81 H30 -6.0278 -4.5871 -2.4577 H 1 noname 0.0622 82 H31 -4.2091 -10.8309 3.8985 H 1 noname 0.0622 83 H32 -5.8010 -11.2476 -0.0693 H 1 noname 0.0622 84 H33 -5.8620 -6.6040 -3.9591 H 1 noname 0.0622 85 H34 -5.2397 -12.2368 2.1345 H 1 noname 0.0622 86 H35 7.1989 -5.4366 2.1700 H 1 noname 0.0415 87 H36 5.6410 -6.4752 2.4125 H 1 noname 0.0415 88 H37 5.0006 -3.2769 3.9702 H 1 noname 0.0415 89 H38 5.1400 -5.1421 4.2269 H 1 noname 0.0415 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 11 15 1 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 1 21 16 21 1 22 17 22 1 23 18 23 1 24 18 24 1 25 19 25 2 26 19 26 1 27 20 27 2 28 20 28 1 29 21 29 2 30 21 30 1 31 22 31 2 32 22 32 1 33 23 33 1 34 24 34 1 35 25 35 1 36 26 36 2 37 27 37 1 38 28 38 2 39 33 39 2 40 33 40 1 41 34 41 1 42 35 42 2 43 36 42 1 44 37 43 2 45 38 43 1 46 41 44 1 47 41 45 1 48 44 46 1 49 45 47 1 50 46 48 2 51 46 49 1 52 47 50 2 53 47 51 1 54 6 52 1 55 7 53 1 56 7 54 1 57 8 55 1 58 8 56 1 59 9 57 1 60 9 58 1 61 10 59 1 62 11 60 1 63 11 61 1 64 12 62 1 65 12 63 1 66 14 64 1 67 14 65 1 68 16 66 1 69 16 67 1 70 17 68 1 71 17 69 1 72 23 70 1 73 23 71 1 74 24 72 1 75 24 73 1 76 25 74 1 77 26 75 1 78 27 76 1 79 28 77 1 80 34 78 1 81 34 79 1 82 35 80 1 83 36 81 1 84 37 82 1 85 38 83 1 86 42 84 1 87 43 85 1 88 44 86 1 89 44 87 1 90 45 88 1 91 45 89 1 @SUBSTRUCTURE 1 noname 1