@MOLECULE 15-[4-(~123~i)iodophenyl]-3,3-dimethylpentadecanoic acid 63 63 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I -9.6394 0.7522 -0.1308 I 1 UNL1 -0.0243 2 O 13.4418 -1.0392 -1.3252 O.3 1 UNL1 -0.5743 3 O 13.5001 -0.6462 0.8600 O.2 1 UNL1 -0.5176 4 C 10.9967 1.0051 0.1903 C.3 1 UNL1 0.1339 5 C 9.5810 1.3693 -0.3163 C.3 1 UNL1 -0.3021 6 C 8.5021 0.3400 0.0384 C.3 1 UNL1 -0.2686 7 C 7.1130 0.8641 -0.3517 C.3 1 UNL1 -0.2743 8 C 6.0276 -0.1606 0.0011 C.3 1 UNL1 -0.2735 9 C 11.4063 -0.3750 -0.3804 C.3 1 UNL1 -0.3777 10 C 4.6342 0.3936 -0.3201 C.3 1 UNL1 -0.2733 11 C 11.0299 0.9760 1.7218 C.3 1 UNL1 -0.4734 12 C 11.9727 2.0796 -0.3189 C.3 1 UNL1 -0.4782 13 C 3.5506 -0.6327 0.0349 C.3 1 UNL1 -0.2732 14 C 2.1529 -0.0604 -0.2296 C.3 1 UNL1 -0.2723 15 C 1.0725 -1.0919 0.1204 C.3 1 UNL1 -0.2745 16 C -0.3282 -0.5062 -0.0963 C.3 1 UNL1 -0.2718 17 C -1.4065 -1.5409 0.2499 C.3 1 UNL1 -0.2717 18 C 12.8518 -0.6696 -0.1530 C.2 1 UNL1 0.6595 19 C -2.8054 -0.9338 0.0946 C.3 1 UNL1 -0.2592 20 C -3.8885 -1.9694 0.4383 C.3 1 UNL1 -0.2898 21 C -5.2419 -1.3434 0.3079 C.ar 1 UNL1 0.0278 22 C -5.8237 -0.6962 1.4005 C.ar 1 UNL1 -0.1699 23 C -5.9216 -1.3876 -0.9115 C.ar 1 UNL1 -0.1698 24 C -7.0757 -0.0970 1.2814 C.ar 1 UNL1 -0.1418 25 C -7.1742 -0.7916 -1.0424 C.ar 1 UNL1 -0.1418 26 C -7.7376 -0.1524 0.0582 C.ar 1 UNL1 -0.0758 27 H 9.6073 1.5120 -1.4136 H 1 UNL1 0.1401 28 H 9.3000 2.3552 0.1039 H 1 UNL1 0.1448 29 H 8.5251 0.1173 1.1220 H 1 UNL1 0.1409 30 H 8.6968 -0.6184 -0.4768 H 1 UNL1 0.1345 31 H 6.9109 1.8208 0.1654 H 1 UNL1 0.1366 32 H 7.0817 1.0917 -1.4333 H 1 UNL1 0.1364 33 H 6.0902 -0.4248 1.0735 H 1 UNL1 0.1371 34 H 6.1992 -1.1015 -0.5539 H 1 UNL1 0.1363 35 H 11.1660 -0.4192 -1.4658 H 1 UNL1 0.1836 36 H 10.8012 -1.1767 0.0963 H 1 UNL1 0.1801 37 H 4.4627 1.3334 0.2374 H 1 UNL1 0.1373 38 H 4.5680 0.6599 -1.3912 H 1 UNL1 0.1366 39 H 10.7390 1.9424 2.1460 H 1 UNL1 0.1476 40 H 12.0387 0.7454 2.0954 H 1 UNL1 0.1717 41 H 10.3576 0.2177 2.1349 H 1 UNL1 0.1459 42 H 12.0472 2.0762 -1.4112 H 1 UNL1 0.1489 43 H 12.9823 1.9284 0.0832 H 1 UNL1 0.1577 44 H 11.6570 3.0822 -0.0109 H 1 UNL1 0.1503 45 H 3.6430 -0.9285 1.0967 H 1 UNL1 0.1368 46 H 3.6994 -1.5582 -0.5519 H 1 UNL1 0.1363 47 H 2.0030 0.8616 0.3627 H 1 UNL1 0.1373 48 H 2.0599 0.2413 -1.2894 H 1 UNL1 0.1370 49 H 1.1877 -1.4181 1.1710 H 1 UNL1 0.1365 50 H 1.2038 -2.0007 -0.4955 H 1 UNL1 0.1362 51 H -0.4432 -0.1742 -1.1449 H 1 UNL1 0.1378 52 H -0.4587 0.4003 0.5246 H 1 UNL1 0.1382 53 H -1.3012 -2.4287 -0.4011 H 1 UNL1 0.1369 54 H -1.2633 -1.9042 1.2849 H 1 UNL1 0.1371 55 H -2.9122 -0.0466 0.7475 H 1 UNL1 0.1429 56 H -2.9509 -0.5656 -0.9388 H 1 UNL1 0.1426 57 H -3.7933 -2.8526 -0.2251 H 1 UNL1 0.1514 58 H -3.7295 -2.3589 1.4642 H 1 UNL1 0.1516 59 H 14.3999 -1.2559 -1.2370 H 1 UNL1 0.3525 60 H -5.2955 -0.6569 2.3524 H 1 UNL1 0.1605 61 H -5.4710 -1.8886 -1.7673 H 1 UNL1 0.1604 62 H -7.5110 0.4021 2.1474 H 1 UNL1 0.1647 63 H -7.6870 -0.8383 -2.0033 H 1 UNL1 0.1646 @BOND 1 63 25 1 2 61 23 1 3 35 9 1 4 32 7 1 5 27 5 1 6 42 12 1 7 38 10 1 8 2 59 1 9 2 18 1 10 48 14 1 11 51 16 1 12 25 23 ar 13 25 26 ar 14 56 19 1 15 23 21 ar 16 34 8 1 17 46 13 1 18 50 15 1 19 30 6 1 20 53 17 1 21 9 18 1 22 9 36 1 23 9 4 1 24 7 8 1 25 7 6 1 26 7 31 1 27 10 8 1 28 10 13 1 29 10 37 1 30 12 44 1 31 12 43 1 32 12 4 1 33 5 6 1 34 5 28 1 35 5 4 1 36 14 13 1 37 14 15 1 38 14 47 1 39 57 20 1 40 18 3 2 41 1 26 1 42 16 15 1 43 16 17 1 44 16 52 1 45 8 33 1 46 13 45 1 47 6 29 1 48 26 24 ar 49 19 17 1 50 19 20 1 51 19 55 1 52 15 49 1 53 4 11 1 54 17 54 1 55 21 20 1 56 21 22 ar 57 20 58 1 58 24 22 ar 59 24 62 1 60 22 60 1 61 11 40 1 62 11 41 1 63 11 39 1