@MOLECULE ritanserin 59 63 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -8.3636 0.2046 -1.0299 S.2 1 UNL1 0.2737 2 F 5.5546 -5.0188 -0.2352 F 1 UNL1 -0.1774 3 F 6.7235 4.0690 -1.6662 F 1 UNL1 -0.1775 4 O -3.8856 -1.6305 -0.6686 O.2 1 UNL1 -0.4775 5 N -0.5494 0.6907 1.0528 N.3 1 UNL1 -0.4258 6 N -5.9265 -0.6575 -0.6942 N.ar 1 UNL1 -0.4475 7 N -6.4836 1.1585 0.7586 N.ar 1 UNL1 -0.4837 8 C 0.0337 -0.6591 0.8436 C.3 1 UNL1 -0.0977 9 C 0.3245 1.7357 0.4607 C.3 1 UNL1 -0.0993 10 C 1.4070 -0.7430 1.5388 C.3 1 UNL1 -0.3048 11 C 1.7118 1.6984 1.1362 C.3 1 UNL1 -0.3047 12 C 2.2962 0.3286 0.9941 C.2 1 UNL1 0.0673 13 C -1.9106 0.7659 0.4659 C.3 1 UNL1 -0.1121 14 C -2.9017 0.0696 1.4262 C.3 1 UNL1 -0.2388 15 C 3.4803 0.0827 0.4146 C.2 1 UNL1 -0.1427 16 C -4.2804 0.1694 0.8734 C.ar 1 UNL1 -0.3167 17 C 4.0278 -1.2710 0.2494 C.ar 1 UNL1 -0.0103 18 C 4.3404 1.1404 -0.1327 C.ar 1 UNL1 -0.0104 19 C -5.2065 1.0914 1.2990 C.ar 1 UNL1 0.3098 20 C -4.5872 -0.7798 -0.1777 C.ar 1 UNL1 0.5953 21 C 4.8903 -1.7986 1.2140 C.ar 1 UNL1 -0.1174 22 C 4.1827 1.5369 -1.4640 C.ar 1 UNL1 -0.1177 23 C 3.6898 -2.0168 -0.8841 C.ar 1 UNL1 -0.1167 24 C 5.3153 1.7336 0.6739 C.ar 1 UNL1 -0.1179 25 C -6.8007 0.3128 -0.1885 C.ar 1 UNL1 0.2585 26 C -4.9401 2.0993 2.3619 C.3 1 UNL1 -0.4475 27 C 5.4196 -3.0766 1.0569 C.ar 1 UNL1 -0.2158 28 C 4.9907 2.5364 -1.9981 C.ar 1 UNL1 -0.2133 29 C 4.2055 -3.2974 -1.0603 C.ar 1 UNL1 -0.2121 30 C 6.1364 2.7333 0.1595 C.ar 1 UNL1 -0.2155 31 C -6.4866 -1.4561 -1.7141 C.ar 1 UNL1 0.0674 32 C 5.0609 -3.7986 -0.0802 C.ar 1 UNL1 0.1912 33 C 5.9508 3.1139 -1.1686 C.ar 1 UNL1 0.1908 34 C -7.7643 -1.1321 -2.0113 C.ar 1 UNL1 -0.3659 35 H 0.1375 -0.9197 -0.2318 H 1 UNL1 0.1216 36 H -0.6537 -1.4088 1.2936 H 1 UNL1 0.1448 37 H 0.4413 1.6255 -0.6387 H 1 UNL1 0.1181 38 H -0.1460 2.7252 0.6477 H 1 UNL1 0.1355 39 H 1.8313 -1.7569 1.4071 H 1 UNL1 0.1555 40 H 1.2802 -0.6046 2.6340 H 1 UNL1 0.1651 41 H 1.6073 1.9493 2.2135 H 1 UNL1 0.1650 42 H 2.3592 2.4845 0.7026 H 1 UNL1 0.1532 43 H -1.9749 0.3030 -0.5428 H 1 UNL1 0.1304 44 H -2.2041 1.8310 0.3523 H 1 UNL1 0.1344 45 H -2.8169 0.5183 2.4365 H 1 UNL1 0.1622 46 H -2.6171 -0.9975 1.5622 H 1 UNL1 0.1647 47 H 5.1493 -1.2051 2.0898 H 1 UNL1 0.1589 48 H 3.4241 1.0590 -2.0829 H 1 UNL1 0.1597 49 H 3.0203 -1.5906 -1.6304 H 1 UNL1 0.1598 50 H 5.4315 1.4098 1.7075 H 1 UNL1 0.1594 51 H -4.0576 2.7128 2.1213 H 1 UNL1 0.1748 52 H -4.7534 1.6156 3.3339 H 1 UNL1 0.1745 53 H -5.7922 2.7871 2.5015 H 1 UNL1 0.1826 54 H 6.0936 -3.4948 1.8011 H 1 UNL1 0.1715 55 H 4.8746 2.8527 -3.0324 H 1 UNL1 0.1721 56 H 3.9472 -3.8854 -1.9385 H 1 UNL1 0.1726 57 H 6.8998 3.1994 0.7784 H 1 UNL1 0.1717 58 H -5.8565 -2.2320 -2.1500 H 1 UNL1 0.2059 59 H -8.3960 -1.5958 -2.7497 H 1 UNL1 0.1991 @BOND 1 55 28 1 2 59 34 1 3 58 31 1 4 48 22 1 5 34 31 ar 6 34 1 ar 7 28 22 ar 8 28 33 ar 9 56 29 1 10 31 6 ar 11 3 33 1 12 49 23 1 13 22 18 ar 14 33 30 ar 15 29 23 ar 16 29 32 ar 17 1 25 ar 18 23 17 ar 19 6 25 ar 20 6 20 ar 21 4 20 2 22 37 9 1 23 43 13 1 24 2 32 1 25 35 8 1 26 25 7 ar 27 20 16 ar 28 18 15 1 29 18 24 ar 30 32 27 ar 31 30 24 ar 32 30 57 1 33 17 15 1 34 17 21 ar 35 44 13 1 36 15 12 2 37 9 38 1 38 9 5 1 39 9 11 1 40 13 5 1 41 13 14 1 42 24 50 1 43 42 11 1 44 7 19 ar 45 8 5 1 46 8 36 1 47 8 10 1 48 16 19 ar 49 16 14 1 50 12 11 1 51 12 10 1 52 27 21 ar 53 27 54 1 54 11 41 1 55 21 47 1 56 19 26 1 57 39 10 1 58 14 46 1 59 14 45 1 60 10 40 1 61 51 26 1 62 26 53 1 63 26 52 1