REMARK Name = BDB021040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.021 4.824 0.179 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -5.526 3.471 0.081 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -5.611 3.049 -0.831 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -4.360 3.137 0.725 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.955 1.822 0.530 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.704 1.454 1.195 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.217 0.128 0.729 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.969 -0.710 -0.056 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.232 -1.828 -0.327 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -1.057 -1.763 0.261 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -4.294 -0.383 -0.534 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -1.032 -0.556 0.919 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -4.910 0.729 0.307 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -3.730 3.939 1.406 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.117 -0.094 1.678 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.406 0.004 1.084 0.00 0.00 +0.009 A ATOM 17 C LIG 1 2.488 0.468 1.863 0.00 0.00 -0.014 A ATOM 18 C LIG 1 3.762 0.580 1.284 0.00 0.00 +0.037 A ATOM 19 C LIG 1 3.947 0.236 -0.051 0.00 0.00 +0.075 A ATOM 20 N LIG 1 2.933 -0.203 -0.825 0.00 0.00 -0.254 NA ATOM 21 C LIG 1 2.278 0.815 3.207 0.00 0.00 +0.008 A ATOM 22 C LIG 1 1.015 0.705 3.786 0.00 0.00 +0.001 A ATOM 23 C LIG 1 1.710 -0.314 -0.249 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -0.059 0.251 3.027 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.245 0.334 -0.706 0.00 0.00 +0.041 A ATOM 26 C LIG 1 5.586 0.313 -2.091 0.00 0.00 +0.069 A ATOM 27 C LIG 1 4.680 0.196 -3.262 0.00 0.00 +0.068 C ATOM 28 N LIG 1 6.909 0.424 -2.284 0.00 0.00 -0.176 NA ATOM 29 N LIG 1 7.412 0.496 -1.043 0.00 0.00 -0.274 N ATOM 30 C LIG 1 8.839 0.606 -0.865 0.00 0.00 +0.172 C ATOM 31 C LIG 1 6.464 0.449 -0.065 0.00 0.00 +0.118 A ENDBRANCH 19 25 ENDBRANCH 12 15 BRANCH 9 32 ATOM 32 C LIG 1 -2.683 -3.034 -1.198 0.00 0.00 +0.066 C ATOM 33 C LIG 1 -3.077 -4.289 -0.389 0.00 0.00 +0.086 C ATOM 34 C LIG 1 -2.411 -5.123 -1.507 0.00 0.00 +0.250 C ATOM 35 F LIG 1 -3.243 -5.502 -2.505 0.00 0.00 -0.206 F ATOM 36 F LIG 1 -1.752 -6.230 -1.106 0.00 0.00 -0.206 F ATOM 37 C LIG 1 -1.544 -3.882 -1.811 0.00 0.00 +0.086 C ENDBRANCH 9 32 TORSDOF 3