@MOLECULE delavirdine 60 63 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 7.1876 1.3844 -0.0635 S.O2 1 UNL1 2.3880 2 O -0.1309 -2.7960 2.5568 O.2 1 UNL1 -0.4925 3 O 8.1381 2.0659 -0.9095 O.2 1 UNL1 -0.9111 4 O 6.2877 2.1091 0.7932 O.2 1 UNL1 -0.8966 5 N -3.7966 -0.5580 0.1447 N.pl3 1 UNL1 -0.4285 6 N -1.3263 -1.4624 1.1775 N.am 1 UNL1 -0.4881 7 N 1.2774 -1.8512 -0.3996 N.ar 1 UNL1 -0.3560 8 N -5.0554 1.9071 0.0883 N.pl3 1 UNL1 -0.5205 9 N -5.3489 -1.4031 -1.4836 N.ar 1 UNL1 -0.3753 10 N 6.2752 0.4306 -1.2087 N.pl3 1 UNL1 -0.8553 11 C -3.7072 -1.9076 0.7559 C.3 1 UNL1 -0.1108 12 C -2.5340 -0.2262 -0.5673 C.3 1 UNL1 -0.1214 13 C -2.5862 -1.8704 1.8212 C.3 1 UNL1 -0.0722 14 C -1.4077 -0.1657 0.4913 C.3 1 UNL1 -0.0730 15 C -4.9366 -0.3903 -0.7118 C.ar 1 UNL1 0.1852 16 C -0.1361 -1.9761 1.6618 C.2 1 UNL1 0.5620 17 C 1.0974 -1.5579 0.9538 C.ar 1 UNL1 0.0047 18 C -5.6178 0.8718 -0.6525 C.ar 1 UNL1 0.1509 19 C 2.1946 -0.8722 1.4467 C.ar 1 UNL1 -0.2281 20 C 3.1136 -0.7176 0.3576 C.ar 1 UNL1 -0.0039 21 C 2.5190 -1.3457 -0.7831 C.ar 1 UNL1 0.0443 22 C -5.9195 2.9807 0.6181 C.3 1 UNL1 0.1243 23 C -6.7713 1.0068 -1.4384 C.ar 1 UNL1 -0.2235 24 C 4.3591 -0.0917 0.2406 C.ar 1 UNL1 -0.2424 25 C 3.1534 -1.3535 -2.0326 C.ar 1 UNL1 -0.1473 26 C -6.4549 -1.2435 -2.2371 C.ar 1 UNL1 -0.0216 27 C 4.9890 -0.1054 -0.9973 C.ar 1 UNL1 0.2186 28 C -7.1859 -0.0528 -2.2407 C.ar 1 UNL1 -0.1723 29 C 4.3779 -0.7325 -2.1283 C.ar 1 UNL1 -0.2223 30 C -6.9098 2.4529 1.6680 C.3 1 UNL1 -0.4968 31 C -5.0022 4.0489 1.2328 C.3 1 UNL1 -0.4645 32 C 8.0242 0.1622 0.9053 C.3 1 UNL1 -0.7508 33 H -3.5110 -2.7038 0.0042 H 1 UNL1 0.1524 34 H -4.6798 -2.1475 1.2355 H 1 UNL1 0.1488 35 H -2.6442 0.7631 -1.0616 H 1 UNL1 0.1518 36 H -2.2900 -0.9656 -1.3598 H 1 UNL1 0.1426 37 H -2.8531 -1.1651 2.6393 H 1 UNL1 0.1414 38 H -2.4655 -2.8792 2.2806 H 1 UNL1 0.1679 39 H -0.4438 0.0924 0.0016 H 1 UNL1 0.1560 40 H -1.6276 0.6424 1.2281 H 1 UNL1 0.1443 41 H 2.3452 -0.5186 2.4447 H 1 UNL1 0.1776 42 H 0.6530 -2.3811 -0.9633 H 1 UNL1 0.3233 43 H -4.3252 1.5995 0.7350 H 1 UNL1 0.3120 44 H -6.4825 3.4297 -0.2425 H 1 UNL1 0.1384 45 H -7.3372 1.9347 -1.4288 H 1 UNL1 0.1663 46 H 4.7674 0.4151 1.1139 H 1 UNL1 0.1905 47 H 2.6896 -1.8304 -2.8909 H 1 UNL1 0.1568 48 H -6.7433 -2.1056 -2.8446 H 1 UNL1 0.1735 49 H -8.0734 0.0443 -2.8617 H 1 UNL1 0.1629 50 H 4.9014 -0.7175 -3.0822 H 1 UNL1 0.1561 51 H -6.3925 1.9877 2.5147 H 1 UNL1 0.1569 52 H -7.5333 3.2603 2.0647 H 1 UNL1 0.1542 53 H -7.5786 1.6957 1.2419 H 1 UNL1 0.1556 54 H -5.5778 4.9311 1.5310 H 1 UNL1 0.1496 55 H -4.4786 3.6796 2.1212 H 1 UNL1 0.1512 56 H -4.2416 4.3761 0.5113 H 1 UNL1 0.1614 57 H 6.5214 0.5819 -2.1889 H 1 UNL1 0.3207 58 H 9.0679 0.0331 0.5847 H 1 UNL1 0.1935 59 H 8.0463 0.4351 1.9704 H 1 UNL1 0.1943 60 H 7.5491 -0.8271 0.8452 H 1 UNL1 0.1973 @BOND 1 50 29 1 2 47 25 1 3 49 28 1 4 48 26 1 5 28 26 ar 6 28 23 ar 7 26 9 ar 8 57 10 1 9 29 25 ar 10 29 27 ar 11 25 21 ar 12 9 15 ar 13 23 45 1 14 23 18 ar 15 36 12 1 16 10 27 1 17 10 1 1 18 35 12 1 19 27 24 ar 20 42 7 1 21 3 1 2 22 21 7 ar 23 21 20 ar 24 15 18 ar 25 15 5 1 26 18 8 1 27 12 5 1 28 12 14 1 29 7 17 ar 30 44 22 1 31 1 4 2 32 1 32 1 33 39 14 1 34 33 11 1 35 8 22 1 36 8 43 1 37 5 11 1 38 24 20 ar 39 24 46 1 40 20 19 ar 41 14 6 1 42 14 40 1 43 56 31 1 44 58 32 1 45 22 31 1 46 22 30 1 47 11 34 1 48 11 13 1 49 60 32 1 50 32 59 1 51 17 19 ar 52 17 16 1 53 6 16 am 54 6 13 1 55 31 54 1 56 31 55 1 57 53 30 1 58 19 41 1 59 16 2 2 60 30 52 1 61 30 51 1 62 13 38 1 63 13 37 1