@MOLECULE 4,4'-[(2r,3s)-1-bromo-2,3-pentanediyl]diphenol 39 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR -0.3312 2.3232 -0.2729 Br 1 UNL1 -0.1294 2 O 5.9777 -0.0927 0.5649 O.3 1 UNL1 -0.4732 3 O -5.9166 -0.7778 -0.1020 O.3 1 UNL1 -0.4730 4 C 0.5040 -0.9277 -0.4523 C.3 1 UNL1 -0.1133 5 C -0.3588 -0.4264 0.7349 C.3 1 UNL1 -0.1231 6 C 0.2055 -2.4140 -0.7401 C.3 1 UNL1 -0.2591 7 C 1.9648 -0.7278 -0.1487 C.ar 1 UNL1 -0.0730 8 C -1.8392 -0.5465 0.4888 C.ar 1 UNL1 -0.0823 9 C -0.0119 1.0060 1.1445 C.3 1 UNL1 -0.2340 10 C 0.8813 -2.8659 -2.0334 C.3 1 UNL1 -0.4373 11 C 2.5733 -1.3859 0.9212 C.ar 1 UNL1 -0.0995 12 C 2.7222 0.1304 -0.9562 C.ar 1 UNL1 -0.1006 13 C -2.6641 -0.8680 1.5699 C.ar 1 UNL1 -0.0970 14 C -2.4076 -0.3219 -0.7701 C.ar 1 UNL1 -0.0813 15 C 3.9252 -1.1971 1.1975 C.ar 1 UNL1 -0.3060 16 C 4.0718 0.3351 -0.7040 C.ar 1 UNL1 -0.2390 17 C -4.0446 -0.9564 1.4135 C.ar 1 UNL1 -0.3055 18 C -3.7811 -0.4089 -0.9553 C.ar 1 UNL1 -0.2423 19 C 4.6539 -0.3378 0.3755 C.ar 1 UNL1 0.2810 20 C -4.5821 -0.7203 0.1480 C.ar 1 UNL1 0.2877 21 H 6.3457 -0.5993 1.3274 H 1 UNL1 0.3255 22 H -6.4403 -0.9789 0.7097 H 1 UNL1 0.3261 23 H 0.2326 -0.3445 -1.3687 H 1 UNL1 0.1563 24 H -0.0957 -1.0766 1.6178 H 1 UNL1 0.1534 25 H -0.8899 -2.5663 -0.8167 H 1 UNL1 0.1474 26 H 0.5366 -3.0465 0.1033 H 1 UNL1 0.1358 27 H -0.6236 1.3364 1.9987 H 1 UNL1 0.1600 28 H 1.0553 1.1043 1.4049 H 1 UNL1 0.1675 29 H 0.5100 -2.3059 -2.8986 H 1 UNL1 0.1434 30 H 0.7000 -3.9289 -2.2255 H 1 UNL1 0.1414 31 H 1.9679 -2.7195 -1.9886 H 1 UNL1 0.1504 32 H 1.9910 -2.0606 1.5483 H 1 UNL1 0.1505 33 H 2.2495 0.6467 -1.7932 H 1 UNL1 0.1600 34 H -2.2281 -1.0499 2.5521 H 1 UNL1 0.1488 35 H -1.7735 -0.0731 -1.6227 H 1 UNL1 0.1619 36 H 4.3960 -1.7106 2.0278 H 1 UNL1 0.1589 37 H 4.6751 0.9972 -1.3199 H 1 UNL1 0.1770 38 H -4.6813 -1.2014 2.2556 H 1 UNL1 0.1589 39 H -4.2392 -0.2342 -1.9255 H 1 UNL1 0.1770 @BOND 1 29 10 1 2 30 10 1 3 10 31 1 4 10 6 1 5 39 18 1 6 33 12 1 7 35 14 1 8 23 4 1 9 37 16 1 10 12 16 ar 11 12 7 ar 12 18 14 ar 13 18 20 ar 14 25 6 1 15 14 8 ar 16 6 4 1 17 6 26 1 18 16 19 ar 19 4 7 1 20 4 5 1 21 1 9 1 22 7 11 ar 23 3 20 1 24 3 22 1 25 20 17 ar 26 19 2 1 27 19 15 ar 28 8 5 1 29 8 13 ar 30 2 21 1 31 5 9 1 32 5 24 1 33 11 15 ar 34 11 32 1 35 9 28 1 36 9 27 1 37 15 36 1 38 17 13 ar 39 17 38 1 40 13 34 1