REMARK Name = BDB022317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.116 -1.390 -1.780 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -1.782 -2.148 -1.889 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -4.561 0.221 1.392 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -3.181 0.301 0.838 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -2.273 1.249 1.346 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -1.000 1.347 0.768 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -0.607 0.492 -0.268 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.454 -0.511 -0.731 0.00 0.00 +0.033 A ATOM 9 N LIG 1 -2.653 2.074 2.446 0.00 0.00 -0.311 N ATOM 10 C LIG 1 -1.712 3.036 2.997 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -3.887 1.942 3.058 0.00 0.00 +0.253 A ATOM 12 O LIG 1 -4.251 2.581 4.044 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -2.745 -0.574 -0.182 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -4.839 0.986 2.457 0.00 0.00 +0.093 A BRANCH 3 15 ATOM 15 N LIG 1 -5.473 -0.620 0.759 0.00 0.00 -0.340 N ATOM 16 H LIG 1 -5.337 -0.654 -0.247 0.00 0.00 +0.146 HD BRANCH 15 18 ATOM 17 C LIG 1 -7.202 -2.312 0.796 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -6.862 -0.858 1.132 0.00 0.00 +0.070 C BRANCH 18 19 ATOM 19 C LIG 1 -7.831 0.074 0.443 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -7.455 1.421 -0.133 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -7.823 0.291 -1.054 0.00 0.00 +0.005 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 3 15 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 C LIG 1 0.161 -1.802 -2.247 0.00 0.00 +0.147 A ATOM 23 C LIG 1 0.241 -2.582 -3.391 0.00 0.00 +0.099 A ATOM 24 CL LIG 1 -1.139 -3.137 -4.255 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 1.505 -2.917 -3.806 0.00 0.00 +0.137 A ATOM 26 N LIG 1 2.628 -2.530 -3.170 0.00 0.00 -0.221 NA ATOM 27 C LIG 1 2.486 -1.772 -2.071 0.00 0.00 +0.220 A ATOM 28 N LIG 1 1.280 -1.405 -1.606 0.00 0.00 -0.198 NA BRANCH 27 29 ATOM 29 N LIG 1 3.611 -1.339 -1.404 0.00 0.00 -0.300 N ATOM 30 C LIG 1 4.921 -1.752 -1.867 0.00 0.00 +0.108 C ATOM 31 C LIG 1 5.965 -0.726 -1.429 0.00 0.00 +0.032 C ATOM 32 C LIG 1 5.972 -0.469 0.089 0.00 0.00 +0.078 C ATOM 33 C LIG 1 4.717 -1.041 0.770 0.00 0.00 +0.032 C ATOM 34 C LIG 1 3.450 -0.812 -0.054 0.00 0.00 +0.108 C BRANCH 32 35 ATOM 35 C LIG 1 6.113 1.033 0.382 0.00 0.00 +0.218 C ATOM 36 N LIG 1 7.313 1.658 0.060 0.00 0.00 -0.307 N ATOM 37 C LIG 1 7.399 3.107 0.181 0.00 0.00 +0.131 C ATOM 38 C LIG 1 8.491 1.006 -0.492 0.00 0.00 +0.131 C ATOM 39 O LIG 1 5.175 1.661 0.879 0.00 0.00 -0.275 OA ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 1 22 TORSDOF 7