@MOLECULE 2-{4-[(1z)-1,2-diphenyl-1-buten-1-yl]-2-iodophenoxy}-n,n-dimethylethanamine 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 I 2.3541 2.2707 0.7875 I 1 UNL111111 0.0038 2 O 2.7530 0.5075 -1.9366 O.3 1 UNL111111 -0.3644 3 N 3.6290 -2.4726 -0.4497 N.3 1 UNL111111 -0.3873 4 C -2.5129 -0.0966 -0.0896 C.2 1 UNL111111 -0.0772 5 C -2.9209 -1.2620 0.4381 C.2 1 UNL111111 0.0066 6 C -1.1478 0.0954 -0.5981 C.ar 1 UNL111111 -0.0319 7 C -4.3200 -1.5077 0.9168 C.3 1 UNL111111 -0.2654 8 C -3.3777 1.0870 -0.1989 C.ar 1 UNL111111 0.0166 9 C -2.0075 -2.4066 0.5906 C.ar 1 UNL111111 0.0040 10 C -0.2559 0.9074 0.1036 C.ar 1 UNL111111 -0.1177 11 C -0.7488 -0.5366 -1.7792 C.ar 1 UNL111111 -0.1003 12 C -5.1438 -2.1585 -0.1975 C.3 1 UNL111111 -0.4256 13 C 1.4708 0.3582 -1.4888 C.ar 1 UNL111111 0.2273 14 C 1.0580 1.0383 -0.3381 C.ar 1 UNL111111 -0.1404 15 C 0.5565 -0.4020 -2.2286 C.ar 1 UNL111111 -0.2367 16 C -3.8768 1.4736 -1.4433 C.ar 1 UNL111111 -0.1531 17 C -3.6871 1.8297 0.9444 C.ar 1 UNL111111 -0.1652 18 C 4.1589 -1.1458 -0.8494 C.3 1 UNL111111 -0.1633 19 C -1.3110 -2.5703 1.7909 C.ar 1 UNL111111 -0.1572 20 C -1.8407 -3.3249 -0.4470 C.ar 1 UNL111111 -0.1593 21 C 3.4741 -0.7064 -2.1557 C.3 1 UNL111111 -0.0348 22 C -4.7032 2.5920 -1.5402 C.ar 1 UNL111111 -0.1411 23 C -4.5116 2.9464 0.8413 C.ar 1 UNL111111 -0.1405 24 C -0.4570 -3.6578 1.9520 C.ar 1 UNL111111 -0.1432 25 C -0.9770 -4.4061 -0.2840 C.ar 1 UNL111111 -0.1371 26 C -5.0250 3.3237 -0.4004 C.ar 1 UNL111111 -0.1573 27 C -0.2899 -4.5767 0.9161 C.ar 1 UNL111111 -0.1612 28 C 4.6173 -3.2019 0.3760 C.3 1 UNL111111 -0.2794 29 C 2.3556 -2.3429 0.2884 C.3 1 UNL111111 -0.2938 30 H -4.3153 -2.1579 1.8156 H 1 UNL111111 0.1498 31 H -4.8040 -0.5612 1.2371 H 1 UNL111111 0.1556 32 H -0.6116 1.4207 0.9999 H 1 UNL111111 0.1730 33 H -1.4626 -1.1415 -2.3379 H 1 UNL111111 0.1613 34 H -5.1747 -1.5200 -1.0887 H 1 UNL111111 0.1491 35 H -6.1772 -2.3277 0.1234 H 1 UNL111111 0.1435 36 H -4.7264 -3.1283 -0.4903 H 1 UNL111111 0.1463 37 H 0.8760 -0.8833 -3.1508 H 1 UNL111111 0.1722 38 H 5.2539 -1.2249 -1.0233 H 1 UNL111111 0.1423 39 H 4.0307 -0.3659 -0.0698 H 1 UNL111111 0.1447 40 H -3.6180 0.9009 -2.3318 H 1 UNL111111 0.1561 41 H -3.2827 1.5337 1.9110 H 1 UNL111111 0.1551 42 H -1.4344 -1.8463 2.5937 H 1 UNL111111 0.1567 43 H -2.3828 -3.1932 -1.3805 H 1 UNL111111 0.1524 44 H 2.8375 -1.5045 -2.5754 H 1 UNL111111 0.1508 45 H 4.2060 -0.3833 -2.9191 H 1 UNL111111 0.1434 46 H -5.0942 2.8954 -2.5092 H 1 UNL111111 0.1484 47 H -4.7580 3.5239 1.7298 H 1 UNL111111 0.1472 48 H 0.0814 -3.7902 2.8884 H 1 UNL111111 0.1489 49 H -0.8383 -5.1172 -1.0959 H 1 UNL111111 0.1491 50 H -5.6736 4.1929 -0.4787 H 1 UNL111111 0.1471 51 H 0.3777 -5.4259 1.0440 H 1 UNL111111 0.1486 52 H 5.5340 -3.3622 -0.2141 H 1 UNL111111 0.1408 53 H 4.8849 -2.6984 1.3163 H 1 UNL111111 0.1195 54 H 4.2121 -4.1984 0.6185 H 1 UNL111111 0.1447 55 H 1.9810 -3.3471 0.5486 H 1 UNL111111 0.1499 56 H 2.4172 -1.7439 1.2085 H 1 UNL111111 0.1234 57 H 1.5969 -1.8877 -0.3703 H 1 UNL111111 0.1549 @BOND 1 37 15 1 2 45 21 1 3 44 21 1 4 46 22 1 5 33 11 1 6 40 16 1 7 15 11 ar 8 15 13 ar 9 21 2 1 10 21 18 1 11 2 13 1 12 11 6 ar 13 22 16 ar 14 22 26 ar 15 13 14 ar 16 16 8 ar 17 43 20 1 18 49 25 1 19 34 12 1 20 38 18 1 21 18 3 1 22 18 39 1 23 6 4 1 24 6 10 ar 25 36 12 1 26 50 26 1 27 3 29 1 28 3 28 1 29 20 25 ar 30 20 9 ar 31 26 23 ar 32 57 29 1 33 14 10 ar 34 14 1 1 35 25 27 ar 36 52 28 1 37 8 4 1 38 8 17 ar 39 12 35 1 40 12 7 1 41 4 5 2 42 10 32 1 43 29 55 1 44 29 56 1 45 28 54 1 46 28 53 1 47 5 9 1 48 5 7 1 49 9 19 ar 50 23 17 ar 51 23 47 1 52 27 51 1 53 27 24 ar 54 7 31 1 55 7 30 1 56 17 41 1 57 19 24 ar 58 19 42 1 59 24 48 1