@MOLECULE 1,6,8,10,11,13-hexahydroxy-12-(~123~i)iodo-4-methyl-7,14-dioxo-7,14-dihydrophenanthro[1,10,9,8-opqra]perylene-3-carboxylic acid 54 61 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I 5.6092 0.2968 0.4411 I 1 UNL1 0.1009 2 C -2.8694 3.9927 -0.5498 C.ar 1 UNL1 -0.2007 3 C 0.4989 -4.4755 -1.0347 C.ar 1 UNL1 -0.3859 4 C -5.4797 -0.7906 1.2567 C.ar 1 UNL1 -0.3191 5 C -5.3609 1.5992 1.7759 C.3 1 UNL1 -0.4818 6 H 2.8209 -2.7251 0.6980 H 1 UNL1 0.3587 7 H 2.9463 3.4878 -0.2553 H 1 UNL1 0.3971 8 H 2.8763 -2.4769 -1.6465 H 1 UNL1 0.3507 9 H 0.1342 5.1400 -0.5048 H 1 UNL1 0.3883 10 H -2.4332 -5.5736 -0.3230 H 1 UNL1 0.3917 11 H -5.1213 -3.9314 0.6725 H 1 UNL1 0.3896 12 C 2.7752 -0.8502 0.0923 C.ar 1 UNL1 0.3371 13 C -3.5315 2.8070 -0.3553 C.ar 1 UNL1 -0.0289 14 C 2.8328 1.5417 -0.0901 C.ar 1 UNL1 0.4433 15 C 1.1910 -3.2800 -0.9950 C.ar 1 UNL1 0.3636 16 C -4.7904 0.3919 1.1159 C.ar 1 UNL1 0.1752 17 C -1.4528 4.0134 -0.4333 C.ar 1 UNL1 0.3773 18 C -0.8422 -4.4844 -0.6082 C.ar 1 UNL1 0.4550 19 C -4.8834 -2.0046 0.8407 C.ar 1 UNL1 0.4327 20 C 3.5205 0.3164 0.1009 C.ar 1 UNL1 -0.3100 21 O 1.3337 3.8986 -0.3353 O.2 1 UNL1 -0.6160 22 O -3.5297 -4.3611 0.1591 O.2 1 UNL1 -0.6271 23 O -5.5514 1.9506 -1.3816 O.2 1 UNL1 -0.4543 24 O 3.4261 -1.9982 0.3799 O.3 1 UNL1 -0.4573 25 O 3.5520 2.6541 -0.1603 O.3 1 UNL1 -0.4408 26 O 2.4202 -3.3532 -1.5374 O.3 1 UNL1 -0.4509 27 O -0.8881 5.2140 -0.5476 O.3 1 UNL1 -0.4467 28 O -1.4482 -5.6660 -0.6128 O.3 1 UNL1 -0.4484 29 O -5.6457 -3.0898 0.9425 O.3 1 UNL1 -0.4528 30 O -5.6014 3.8862 -0.2752 O.3 1 UNL1 -0.5605 31 C -4.9663 2.7698 -0.7280 C.2 1 UNL1 0.6243 32 C 0.7163 2.8251 -0.2572 C.2 1 UNL1 0.5777 33 C -2.8954 -3.2946 0.1107 C.2 1 UNL1 0.5814 34 H -6.5454 3.9482 -0.5660 H 1 UNL1 0.3574 35 C 1.4265 1.5665 -0.1629 C.ar 1 UNL1 -0.4059 36 C -0.7402 2.8268 -0.2628 C.ar 1 UNL1 -0.3194 37 C -1.4911 -3.2890 -0.2448 C.ar 1 UNL1 -0.4075 38 C -3.5495 -2.0377 0.4166 C.ar 1 UNL1 -0.3809 39 C 1.3759 -0.8763 -0.1994 C.ar 1 UNL1 -0.1784 40 C -2.8525 1.6153 0.0316 C.ar 1 UNL1 -0.0172 41 C 0.6335 -2.0797 -0.4525 C.ar 1 UNL1 -0.1994 42 C -3.5153 0.4125 0.4622 C.ar 1 UNL1 -0.1053 43 C -0.7389 0.3640 -0.0851 C.ar 1 UNL1 -0.0060 44 C -1.4399 -0.8290 -0.0113 C.ar 1 UNL1 -0.0132 45 C 0.7010 0.3508 -0.1641 C.ar 1 UNL1 0.1432 46 C -1.4506 1.6123 -0.0871 C.ar 1 UNL1 0.0686 47 C -0.7540 -2.0822 -0.2241 C.ar 1 UNL1 0.1595 48 C -2.8514 -0.8129 0.2768 C.ar 1 UNL1 0.1130 49 H -3.3892 4.9191 -0.8104 H 1 UNL1 0.2019 50 H 0.9598 -5.3851 -1.4187 H 1 UNL1 0.2104 51 H -6.4726 -0.8279 1.7037 H 1 UNL1 0.1901 52 H -6.2794 1.9503 1.2795 H 1 UNL1 0.1764 53 H -5.6494 1.3746 2.8177 H 1 UNL1 0.1748 54 H -4.6631 2.4471 1.8398 H 1 UNL1 0.1746 @BOND 1 8 26 1 2 26 15 1 3 50 3 1 4 23 31 2 5 3 15 ar 6 3 18 ar 7 15 41 ar 8 49 2 1 9 31 13 1 10 31 30 1 11 28 18 1 12 28 10 1 13 18 37 ar 14 34 30 1 15 2 17 ar 16 2 13 ar 17 27 9 1 18 27 17 1 19 41 47 ar 20 41 39 ar 21 17 36 ar 22 13 40 ar 23 21 32 2 24 36 32 1 25 36 46 ar 26 32 35 1 27 7 25 1 28 37 47 ar 29 37 33 1 30 47 44 ar 31 39 45 ar 32 39 12 ar 33 45 35 ar 34 45 43 ar 35 35 14 ar 36 25 14 1 37 14 20 ar 38 46 43 ar 39 46 40 ar 40 43 44 ar 41 44 48 ar 42 40 42 ar 43 12 20 ar 44 12 24 1 45 20 1 1 46 33 22 2 47 33 38 1 48 48 38 ar 49 48 42 ar 50 24 6 1 51 38 19 ar 52 42 16 ar 53 11 29 1 54 19 29 1 55 19 4 ar 56 16 4 ar 57 16 5 1 58 4 51 1 59 52 5 1 60 5 54 1 61 5 53 1