REMARK Name = BDB030009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.725 -0.054 0.082 0.00 0.00 +0.045 S ATOM 2 O LIG 1 -0.983 -1.347 0.675 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 -0.808 1.171 0.850 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -1.822 0.105 -1.224 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 -2.131 -0.837 -1.518 0.00 0.00 +0.171 HD BRANCH 4 7 ATOM 6 C LIG 1 -4.250 0.300 -0.809 0.00 0.00 +0.262 C ATOM 7 N LIG 1 -3.043 0.971 -0.890 0.00 0.00 -0.228 N ATOM 8 H LIG 1 -2.849 1.778 -0.290 0.00 0.00 +0.171 HD ATOM 9 O LIG 1 -4.382 -0.842 -1.249 0.00 0.00 -0.269 OA BRANCH 6 12 ATOM 10 C LIG 1 -7.745 0.920 0.503 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -6.624 0.320 -0.090 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -5.394 0.996 -0.164 0.00 0.00 +0.075 A ATOM 13 C LIG 1 -5.291 2.282 0.364 0.00 0.00 +0.154 A ATOM 14 F LIG 1 -4.125 2.946 0.313 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -6.399 2.889 0.954 0.00 0.00 +0.077 A ATOM 16 CL LIG 1 -6.275 4.480 1.605 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 -7.618 2.216 1.023 0.00 0.00 +0.033 A BRANCH 10 21 ATOM 18 C LIG 1 -11.425 -2.408 0.259 0.00 0.00 +0.150 C ATOM 19 N LIG 1 -10.645 -1.219 0.486 0.00 0.00 -0.339 N ATOM 20 C LIG 1 -9.320 -1.047 0.197 0.00 0.00 +0.115 A ATOM 21 C LIG 1 -9.030 0.242 0.592 0.00 0.00 +0.089 A ATOM 22 N LIG 1 -10.155 0.843 1.112 0.00 0.00 -0.236 NA ATOM 23 C LIG 1 -11.107 -0.059 1.034 0.00 0.00 +0.199 A ENDBRANCH 10 21 ENDBRANCH 6 12 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 0.826 -0.099 -0.811 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 2.049 -0.067 0.116 0.00 0.00 +0.013 C ATOM 26 C LIG 1 3.328 0.149 -0.704 0.00 0.00 +0.027 C ATOM 27 C LIG 1 4.577 0.327 0.185 0.00 0.00 +0.073 C ATOM 28 C LIG 1 4.429 -0.364 1.550 0.00 0.00 +0.022 C ATOM 29 C LIG 1 3.596 -1.635 1.447 0.00 0.00 +0.002 C ATOM 30 C LIG 1 2.171 -1.345 0.968 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 5.764 -0.155 -0.510 0.00 0.00 -0.312 N ATOM 32 H LIG 1 6.392 -0.794 -0.024 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 6.310 0.517 -1.586 0.00 0.00 +0.219 C ATOM 34 O LIG 1 5.788 1.494 -2.115 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 7.602 -0.083 -2.097 0.00 0.00 +0.151 C BRANCH 35 36 ATOM 36 C LIG 1 8.685 -0.037 -1.054 0.00 0.00 +0.050 A ATOM 37 N LIG 1 8.701 -1.049 -0.147 0.00 0.00 -0.259 NA ATOM 38 C LIG 1 9.656 -1.007 0.809 0.00 0.00 +0.111 A ATOM 39 C LIG 1 10.592 0.006 0.919 0.00 0.00 +0.020 A ATOM 40 C LIG 1 10.550 1.042 -0.006 0.00 0.00 +0.003 A ATOM 41 C LIG 1 9.583 1.026 -1.007 0.00 0.00 +0.024 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9