@MOLECULE 3-nitropropyl hexopyranoside 35 35 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.9642 -0.7551 0.0544 O.3 1 UNL1 -0.4798 2 O -0.5796 0.8744 0.3399 O.3 1 UNL1 -0.4169 3 O 3.8100 1.9811 -0.8835 O.3 1 UNL1 -0.5593 4 O 4.5419 -0.7318 -0.2335 O.3 1 UNL1 -0.5467 5 O 1.5577 2.7553 0.8072 O.3 1 UNL1 -0.5545 6 O 1.5500 -3.5121 0.3181 O.3 1 UNL1 -0.5340 7 O -6.2834 -0.6215 -0.0052 O.2 1 UNL1 -0.4023 8 O -5.1825 0.8339 -1.1486 O.2 1 UNL1 -0.3856 9 N -5.2540 -0.0491 -0.3170 N.pl3 1 UNL1 0.6075 10 C 3.0816 1.1730 0.0174 C.3 1 UNL1 0.0699 11 C 3.2486 -0.2562 -0.5345 C.3 1 UNL1 0.0733 12 C 1.6029 1.5913 0.0097 C.3 1 UNL1 0.0295 13 C 2.2962 -1.2232 0.1968 C.3 1 UNL1 0.0485 14 C 0.7299 0.5015 0.6718 C.3 1 UNL1 0.2706 15 C 2.2752 -2.6017 -0.4781 C.3 1 UNL1 -0.0136 16 C -1.5793 -0.0443 0.7779 C.3 1 UNL1 -0.0235 17 C -2.8522 0.4700 0.1013 C.3 1 UNL1 -0.3037 18 C -4.0083 -0.4860 0.3773 C.3 1 UNL1 -0.2404 19 H 3.6803 2.9301 -0.6599 H 1 UNL1 0.3393 20 H 5.2125 -0.0933 -0.5706 H 1 UNL1 0.3394 21 H 0.6411 3.1095 0.8344 H 1 UNL1 0.3359 22 H 0.6379 -3.1803 0.4521 H 1 UNL1 0.3154 23 H 3.5323 1.2853 1.0306 H 1 UNL1 0.1552 24 H 3.1066 -0.2734 -1.6386 H 1 UNL1 0.1525 25 H 1.2446 1.8297 -1.0174 H 1 UNL1 0.1634 26 H 2.5516 -1.3128 1.2761 H 1 UNL1 0.1526 27 H 0.8582 0.4127 1.7692 H 1 UNL1 0.1249 28 H 1.8296 -2.5621 -1.4881 H 1 UNL1 0.1315 29 H 3.2942 -3.0382 -0.5221 H 1 UNL1 0.1684 30 H -1.6352 -0.0028 1.8797 H 1 UNL1 0.1208 31 H -1.3200 -1.0670 0.4516 H 1 UNL1 0.1369 32 H -2.6756 0.5813 -0.9930 H 1 UNL1 0.1866 33 H -3.0861 1.4983 0.4468 H 1 UNL1 0.1727 34 H -3.7724 -1.5203 0.0294 H 1 UNL1 0.1832 35 H -4.2243 -0.5625 1.4688 H 1 UNL1 0.1823 @BOND 1 24 11 1 2 28 15 1 3 8 9 2 4 25 12 1 5 32 17 1 6 3 19 1 7 3 10 1 8 20 4 1 9 11 4 1 10 11 10 1 11 11 13 1 12 29 15 1 13 15 13 1 14 15 6 1 15 9 7 2 16 9 18 1 17 12 10 1 18 12 14 1 19 12 5 1 20 10 23 1 21 34 18 1 22 1 13 1 23 1 14 1 24 17 18 1 25 17 33 1 26 17 16 1 27 13 26 1 28 6 22 1 29 2 14 1 30 2 16 1 31 18 35 1 32 31 16 1 33 14 27 1 34 16 30 1 35 5 21 1