@MOLECULE 12-{[4-azido-2-hydroxy-5-(~125~i)iodobenzoyl]amino}dodecanoic acid 55 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I -5.0226 1.7974 1.1935 I 1 UNL1 0.0265 2 O 11.9728 3.0443 -0.8470 O.3 1 UNL1 -0.5756 3 O 11.4006 2.3663 1.1948 O.2 1 UNL1 -0.5052 4 O -2.5275 -2.9922 1.4469 O.2 1 UNL1 -0.5524 5 O -2.3539 -2.3524 -2.6188 O.3 1 UNL1 -0.4838 6 N -1.4841 -3.6493 -0.4395 N.am 1 UNL1 -0.5716 7 N -4.6881 1.7089 -2.2992 N.2 1 UNL1 -0.4350 8 N -5.3345 2.6901 -1.8660 N.2 1 UNL1 0.4359 9 N -5.9287 3.6490 -1.7640 N.2 1 UNL1 -0.1326 10 C 4.8240 -1.6344 0.6626 C.3 1 UNL1 -0.2716 11 C 3.7294 -2.3837 -0.1077 C.3 1 UNL1 -0.2746 12 C 5.8448 -1.0267 -0.3074 C.3 1 UNL1 -0.2766 13 C 2.6804 -2.9540 0.8546 C.3 1 UNL1 -0.2716 14 C 6.9347 -0.2643 0.4562 C.3 1 UNL1 -0.2697 15 C 1.5365 -3.6149 0.0747 C.3 1 UNL1 -0.2696 16 C 7.9263 0.3803 -0.5209 C.3 1 UNL1 -0.2716 17 C 0.4629 -4.1361 1.0338 C.3 1 UNL1 -0.3030 18 C 9.0516 1.0851 0.2434 C.3 1 UNL1 -0.2564 19 C -0.7570 -4.7004 0.2809 C.3 1 UNL1 -0.0563 20 C 10.0285 1.7499 -0.7302 C.3 1 UNL1 -0.3482 21 C 11.1559 2.3811 0.0183 C.2 1 UNL1 0.6470 22 C -2.3086 -2.8031 0.2610 C.2 1 UNL1 0.6089 23 C -2.9230 -1.6458 -0.4449 C.ar 1 UNL1 -0.2667 24 C -2.9438 -1.4249 -1.8295 C.ar 1 UNL1 0.3708 25 C -3.5410 -0.6952 0.3704 C.ar 1 UNL1 0.0255 26 C -3.5448 -0.3018 -2.3914 C.ar 1 UNL1 -0.3617 27 C -4.1456 0.4409 -0.1629 C.ar 1 UNL1 -0.2702 28 C -4.1537 0.6499 -1.5519 C.ar 1 UNL1 0.2931 29 H 4.3721 -0.8380 1.2837 H 1 UNL1 0.1393 30 H 5.3291 -2.3198 1.3680 H 1 UNL1 0.1376 31 H 4.1766 -3.1981 -0.7068 H 1 UNL1 0.1344 32 H 3.2462 -1.7026 -0.8333 H 1 UNL1 0.1363 33 H 6.3005 -1.8233 -0.9246 H 1 UNL1 0.1354 34 H 5.3339 -0.3490 -1.0164 H 1 UNL1 0.1359 35 H 3.1490 -3.6851 1.5387 H 1 UNL1 0.1372 36 H 2.2801 -2.1480 1.4986 H 1 UNL1 0.1415 37 H 7.4659 -0.9509 1.1420 H 1 UNL1 0.1398 38 H 6.4765 0.5111 1.0988 H 1 UNL1 0.1397 39 H 1.9271 -4.4391 -0.5494 H 1 UNL1 0.1323 40 H 1.0943 -2.8823 -0.6270 H 1 UNL1 0.1370 41 H 8.3467 -0.3900 -1.1946 H 1 UNL1 0.1372 42 H 7.3970 1.0995 -1.1739 H 1 UNL1 0.1372 43 H 0.8828 -4.9181 1.6922 H 1 UNL1 0.1418 44 H 0.1244 -3.3242 1.7112 H 1 UNL1 0.1651 45 H 8.6329 1.8395 0.9392 H 1 UNL1 0.1524 46 H 9.5897 0.3623 0.8901 H 1 UNL1 0.1553 47 H -1.4505 -5.1837 1.0129 H 1 UNL1 0.1612 48 H -0.4477 -5.4812 -0.4459 H 1 UNL1 0.1320 49 H 9.5115 2.5121 -1.3537 H 1 UNL1 0.1814 50 H 10.4300 1.0101 -1.4576 H 1 UNL1 0.1810 51 H -1.2378 -3.4785 -1.3973 H 1 UNL1 0.3210 52 H -3.5349 -0.8816 1.4595 H 1 UNL1 0.2038 53 H 12.7420 3.4832 -0.4110 H 1 UNL1 0.3560 54 H -3.5546 -0.1497 -3.4710 H 1 UNL1 0.1955 55 H -2.4035 -2.1237 -3.5828 H 1 UNL1 0.3489 @BOND 1 55 5 1 2 54 26 1 3 5 24 1 4 26 24 ar 5 26 28 ar 6 7 8 2 7 7 28 1 8 8 9 2 9 24 23 ar 10 28 27 ar 11 50 20 1 12 51 6 1 13 49 20 1 14 41 16 1 15 42 16 1 16 34 12 1 17 33 12 1 18 2 53 1 19 2 21 1 20 32 11 1 21 20 21 1 22 20 18 1 23 31 11 1 24 40 15 1 25 39 15 1 26 16 18 1 27 16 14 1 28 48 19 1 29 23 22 1 30 23 25 ar 31 6 22 am 32 6 19 1 33 12 14 1 34 12 10 1 35 27 25 ar 36 27 1 1 37 11 10 1 38 11 13 1 39 21 3 2 40 15 13 1 41 15 17 1 42 18 46 1 43 18 45 1 44 22 4 2 45 19 47 1 46 19 17 1 47 25 52 1 48 14 38 1 49 14 37 1 50 10 29 1 51 10 30 1 52 13 36 1 53 13 35 1 54 17 43 1 55 17 44 1