@MOLECULE lurasidone 71 77 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 6.4640 -0.7253 1.2561 C.3 1 UNL1 -0.2206 2 C 5.9464 -1.8385 0.2811 C.3 1 UNL1 -0.2203 3 C 7.4213 0.1120 0.3676 C.3 1 UNL1 -0.0756 4 C 6.6759 -1.5143 -1.0490 C.3 1 UNL1 -0.0758 5 C 2.4809 0.8676 -0.2335 C.3 1 UNL1 -0.1493 6 C 0.9810 1.2135 -0.3476 C.3 1 UNL1 -0.1068 7 C -6.2252 -2.0727 -0.3692 C.ar 1 UNL1 -0.0869 8 C -8.8616 -1.1287 0.0212 C.ar 1 UNL1 -0.1597 9 C -7.3168 -2.9113 -0.5640 C.ar 1 UNL1 -0.1735 10 C -8.6233 -2.4398 -0.3786 C.ar 1 UNL1 -0.1092 11 C 2.7684 0.0613 1.0560 C.3 1 UNL1 -0.0719 12 C 0.1186 -0.0710 -0.4340 C.3 1 UNL1 -0.1405 13 C -5.4754 0.3205 0.2774 C.ar 1 UNL1 0.3052 14 O 3.6443 -2.2118 -0.4750 O.2 1 UNL1 -0.4635 15 O 5.1546 1.0157 2.3757 O.2 1 UNL1 -0.4611 16 C -3.5984 -0.1870 -1.1661 C.3 1 UNL1 -0.1089 17 C -3.2485 1.1006 0.8760 C.3 1 UNL1 -0.1015 18 C -2.1531 -0.7303 -1.0664 C.3 1 UNL1 -0.1104 19 C -1.8017 0.5626 0.9512 C.3 1 UNL1 -0.1188 20 C 3.3093 2.1645 -0.2156 C.3 1 UNL1 -0.2746 21 C 0.7362 2.0571 -1.6131 C.3 1 UNL1 -0.2674 22 C 3.0645 2.9908 -1.4818 C.3 1 UNL1 -0.2643 23 C 1.5755 3.3371 -1.5991 C.3 1 UNL1 -0.2654 24 C 4.4486 -1.6055 0.1792 C.2 1 UNL1 0.5758 25 C 5.2268 0.0623 1.6489 C.2 1 UNL1 0.5729 26 N -5.9776 1.4651 0.6804 N.ar 1 UNL1 -0.5201 27 C 6.7285 0.0391 -1.0222 C.3 1 UNL1 -0.3030 28 C 8.1725 -1.8708 -0.8409 C.3 1 UNL1 -0.2764 29 C 8.6813 -0.7607 0.1229 C.3 1 UNL1 -0.2760 30 N -4.0898 0.0716 0.2122 N.pl3 1 UNL1 -0.3999 31 N -1.3141 0.3119 -0.4272 N.3 1 UNL1 -0.4220 32 N 4.1065 -0.5284 1.0256 N.am 1 UNL1 -0.5598 33 C -6.4539 -0.7500 0.0020 C.ar 1 UNL1 -0.1224 34 C -7.7691 -0.2924 0.2186 C.ar 1 UNL1 -0.1192 35 S -7.7255 1.3751 0.7745 S.2 1 UNL1 0.3346 36 H 6.9700 -1.1262 2.1523 H 1 UNL1 0.1745 37 H 6.1560 -2.8643 0.6327 H 1 UNL1 0.1736 38 H 6.2154 -1.9668 -1.9327 H 1 UNL1 0.1502 39 H 7.6260 1.1153 0.7541 H 1 UNL1 0.1508 40 H 2.6816 0.7160 1.9545 H 1 UNL1 0.1640 41 H 2.0314 -0.7676 1.1761 H 1 UNL1 0.1534 42 H 5.7457 0.5217 -1.0634 H 1 UNL1 0.1478 43 H 7.3296 0.4694 -1.8311 H 1 UNL1 0.1506 44 H 2.7748 0.2534 -1.1177 H 1 UNL1 0.1519 45 H 0.3577 -0.6034 -1.3801 H 1 UNL1 0.1432 46 H 0.3705 -0.7761 0.3861 H 1 UNL1 0.1190 47 H 8.3078 -2.8768 -0.4236 H 1 UNL1 0.1381 48 H 8.7168 -1.8521 -1.7961 H 1 UNL1 0.1386 49 H 9.4862 -0.1688 -0.3360 H 1 UNL1 0.1388 50 H 9.0900 -1.1743 1.0538 H 1 UNL1 0.1384 51 H 0.6759 1.8079 0.5440 H 1 UNL1 0.1411 52 H -3.6085 0.7410 -1.7824 H 1 UNL1 0.1467 53 H -4.2513 -0.9273 -1.6699 H 1 UNL1 0.1387 54 H -3.6443 1.2840 1.8988 H 1 UNL1 0.1543 55 H -3.2745 2.0731 0.3364 H 1 UNL1 0.1496 56 H -2.1473 -1.6935 -0.5132 H 1 UNL1 0.1289 57 H -1.7675 -0.9234 -2.0903 H 1 UNL1 0.1401 58 H -1.1546 1.3312 1.4254 H 1 UNL1 0.1420 59 H -1.7709 -0.3455 1.5914 H 1 UNL1 0.1287 60 H -5.2067 -2.4438 -0.4856 H 1 UNL1 0.1656 61 H -9.8793 -0.7763 0.1768 H 1 UNL1 0.1622 62 H 3.0557 2.7636 0.6807 H 1 UNL1 0.1472 63 H 4.3845 1.9311 -0.1163 H 1 UNL1 0.1307 64 H 0.9627 1.4623 -2.5159 H 1 UNL1 0.1335 65 H -0.3432 2.3046 -1.6796 H 1 UNL1 0.1588 66 H -7.1578 -3.9473 -0.8582 H 1 UNL1 0.1568 67 H -9.4629 -3.1148 -0.5433 H 1 UNL1 0.1517 68 H 3.6719 3.9133 -1.4564 H 1 UNL1 0.1292 69 H 3.3960 2.4300 -2.3747 H 1 UNL1 0.1334 70 H 1.3889 3.9232 -2.5167 H 1 UNL1 0.1276 71 H 1.2679 3.9840 -0.7565 H 1 UNL1 0.1369 @BOND 1 70 23 1 2 64 21 1 3 69 22 1 4 57 18 1 5 38 4 1 6 43 27 1 7 48 28 1 8 52 16 1 9 65 21 1 10 53 16 1 11 21 23 1 12 21 6 1 13 23 22 1 14 23 71 1 15 22 68 1 16 22 20 1 17 45 12 1 18 16 18 1 19 16 30 1 20 44 5 1 21 18 56 1 22 18 31 1 23 42 27 1 24 4 27 1 25 4 28 1 26 4 2 1 27 27 3 1 28 66 9 1 29 28 47 1 30 28 29 1 31 9 10 ar 32 9 7 ar 33 67 10 1 34 60 7 1 35 14 24 2 36 12 31 1 37 12 6 1 38 12 46 1 39 31 19 1 40 10 8 ar 41 7 33 ar 42 6 5 1 43 6 51 1 44 49 29 1 45 5 20 1 46 5 11 1 47 20 63 1 48 20 62 1 49 33 34 ar 50 33 13 ar 51 8 61 1 52 8 34 ar 53 29 3 1 54 29 50 1 55 24 2 1 56 24 32 am 57 30 13 1 58 30 17 1 59 34 35 ar 60 13 26 ar 61 2 37 1 62 2 1 1 63 55 17 1 64 3 39 1 65 3 1 1 66 26 35 ar 67 17 19 1 68 17 54 1 69 19 58 1 70 19 59 1 71 32 11 1 72 32 25 am 73 11 41 1 74 11 40 1 75 1 25 1 76 1 36 1 77 25 15 2