@MOLECULE DB02336 79 82 1 SMALL USER_CHARGES @ATOM 1 P1 7.6562 13.5525 0.6974 P 1 noname -0.0274 2 O1 6.4001 14.2406 0.3468 O.2 1 noname -0.2345 3 O2 8.7681 14.5999 1.1057 O.3 1 noname -0.1946 4 O3 8.1723 12.8862 -0.6622 O.3 1 noname -0.1946 5 C1 7.5351 12.4379 1.9289 C.2 1 noname 0.0673 6 C2 8.4179 11.3328 2.2056 C.2 1 noname 0.0660 7 C3 6.5107 12.7241 2.8773 C.2 1 noname 0.0275 8 P2 9.8055 10.8886 1.4622 P 1 noname -0.0277 9 C4 8.2653 10.4864 3.3174 C.2 1 noname 0.0240 10 C5 6.3602 11.9054 4.0339 C.2 1 noname -0.0059 11 O4 9.5800 10.7506 0.0221 O.2 1 noname -0.2346 12 O5 10.8865 11.9564 1.7125 O.3 1 noname -0.1946 13 O6 10.3370 9.5926 2.1021 O.3 1 noname -0.1946 14 C6 7.2488 10.8028 4.2213 C.2 1 noname -0.0084 15 C7 5.2337 12.2056 4.9549 C.3 1 noname 0.0026 16 C8 4.9840 11.2069 6.1281 C.3 1 noname 0.1202 17 N1 4.7421 9.9084 5.6928 N.2 1 noname -0.2244 18 C9 3.8709 11.5721 6.9194 C.2 1 noname 0.0342 19 C10 5.4106 8.9146 6.1394 C.2 1 noname 0.0192 20 O7 2.6466 11.5810 6.3885 O.3 1 noname -0.2581 21 N2 4.1231 11.8077 8.1416 N.2 1 noname -0.2134 22 O8 6.3588 9.1070 7.0374 O.3 1 noname -0.2659 23 C11 5.1313 7.5944 5.6663 C.3 1 noname -0.0002 24 C12 3.1977 12.1160 9.1140 C.3 1 noname 0.1260 25 C13 3.5821 13.4343 9.6586 C.2 1 noname 0.0557 26 C14 3.2013 11.0361 10.2175 C.3 1 noname -0.0219 27 O9 2.7072 14.3287 9.6774 O.2 1 noname -0.2864 28 N3 4.8580 13.6702 10.0634 N.3 1 noname -0.0590 29 C15 4.5683 10.5984 10.8103 C.3 1 noname -0.0495 30 C16 5.2079 13.1556 11.3625 C.3 1 noname 0.0062 31 C17 5.7822 14.1054 9.0385 C.3 1 noname 0.0309 32 C18 5.5756 11.6469 11.3356 C.3 1 noname -0.0398 33 C19 7.0684 14.6457 9.4396 C.2 1 noname -0.0470 34 C20 7.0359 16.0096 9.8397 C.2 1 noname -0.0485 35 C21 8.2381 13.8278 9.3648 C.2 1 noname -0.0485 36 C22 8.2664 16.5779 10.2410 C.2 1 noname -0.0450 37 C23 9.4516 14.4330 9.7823 C.2 1 noname -0.0450 38 C24 9.4935 15.8071 10.2465 C.2 1 noname -0.0401 39 C25 10.7558 16.4175 10.6928 C.2 1 noname -0.0409 40 C26 12.0051 15.6743 10.6853 C.2 1 noname -0.0477 41 C27 10.8253 17.8017 11.1333 C.2 1 noname -0.0477 42 C28 13.2498 16.2609 11.0614 C.2 1 noname -0.0576 43 C29 12.0511 18.4227 11.5168 C.2 1 noname -0.0576 44 C30 13.2394 17.6311 11.4651 C.2 1 noname -0.0607 45 H1 8.8231 14.6516 2.0627 H 1 noname 0.2263 46 H2 8.1417 11.9301 -0.5818 H 1 noname 0.2263 47 H3 5.8419 13.5699 2.7180 H 1 noname 0.0637 48 H4 8.9087 9.6202 3.4723 H 1 noname 0.0634 49 H5 11.0065 12.0749 2.6575 H 1 noname 0.2263 50 H6 10.3048 9.6713 3.0583 H 1 noname 0.2263 51 H7 7.1456 10.1686 5.1018 H 1 noname 0.0625 52 H8 5.5152 13.1514 5.4178 H 1 noname 0.0342 53 H9 4.3502 12.1517 4.3188 H 1 noname 0.0342 54 H10 5.8594 11.1551 6.7754 H 1 noname 0.0645 55 H11 1.9930 11.5858 7.0916 H 1 noname 0.2196 56 H12 5.9853 9.0312 7.9185 H 1 noname 0.2195 57 H13 4.9899 6.9263 6.5159 H 1 noname 0.0317 58 H14 4.2248 7.6095 5.0612 H 1 noname 0.0317 59 H15 5.9662 7.2410 5.0612 H 1 noname 0.0317 60 H16 2.2295 12.1675 8.6159 H 1 noname 0.0649 61 H17 2.6642 11.4889 11.0509 H 1 noname 0.0293 62 H18 2.8046 10.1435 9.7339 H 1 noname 0.0293 63 H19 4.3066 10.0139 11.6923 H 1 noname 0.0268 64 H20 5.0862 10.1245 9.9764 H 1 noname 0.0268 65 H21 6.1061 13.7055 11.6434 H 1 noname 0.0435 66 H22 4.2981 13.2594 11.9537 H 1 noname 0.0435 67 H23 6.0221 13.2003 8.4806 H 1 noname 0.0486 68 H24 5.2749 14.9330 8.5426 H 1 noname 0.0486 69 H25 5.7149 11.3827 12.3838 H 1 noname 0.0280 70 H26 6.4138 11.5841 10.6416 H 1 noname 0.0280 71 H27 6.1136 16.5905 9.8388 H 1 noname 0.0626 72 H28 8.2063 12.7981 9.0086 H 1 noname 0.0626 73 H29 8.2691 17.6232 10.5500 H 1 noname 0.0629 74 H30 10.3625 13.8354 9.7459 H 1 noname 0.0629 75 H31 12.0087 14.6270 10.3832 H 1 noname 0.0629 76 H32 9.9164 18.4017 11.1781 H 1 noname 0.0629 77 H33 14.1743 15.6838 11.0411 H 1 noname 0.0622 78 H34 12.0786 19.4640 11.8376 H 1 noname 0.0622 79 H35 14.1844 18.0952 11.7475 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 10 14 1 16 15 16 1 17 16 17 1 18 16 18 1 19 17 19 2 20 18 20 1 21 18 21 2 22 19 22 1 23 19 23 1 24 24 21 1 25 24 25 1 26 24 26 1 27 25 27 2 28 25 28 1 29 26 29 1 30 28 30 1 31 28 31 1 32 29 32 1 33 30 32 1 34 31 33 1 35 33 34 2 36 33 35 1 37 34 36 1 38 35 37 2 39 36 38 2 40 37 38 1 41 38 39 1 42 39 40 2 43 39 41 1 44 40 42 1 45 41 43 2 46 42 44 2 47 43 44 1 48 3 45 1 49 4 46 1 50 7 47 1 51 9 48 1 52 12 49 1 53 13 50 1 54 14 51 1 55 15 52 1 56 15 53 1 57 16 54 1 58 20 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 26 61 1 65 26 62 1 66 29 63 1 67 29 64 1 68 30 65 1 69 30 66 1 70 31 67 1 71 31 68 1 72 32 69 1 73 32 70 1 74 34 71 1 75 35 72 1 76 36 73 1 77 37 74 1 78 40 75 1 79 41 76 1 80 42 77 1 81 43 78 1 82 44 79 1 @SUBSTRUCTURE 1 noname 1