REMARK Name = BDB001310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.376 0.751 0.092 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.540 0.501 1.050 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.260 0.203 -0.491 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.265 -0.172 0.403 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.959 -0.782 -0.129 0.00 0.00 +0.116 C ATOM 6 C LIG 1 2.171 0.113 0.185 0.00 0.00 +0.043 C ATOM 7 C LIG 1 2.300 0.349 1.709 0.00 0.00 +0.010 C ATOM 8 C LIG 1 1.075 -0.112 2.503 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.230 0.248 1.804 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.151 0.076 -1.707 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.542 1.172 -0.695 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -4.340 2.250 0.083 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 N LIG 1 -5.090 3.207 -0.742 0.00 0.00 -0.314 NA ATOM 14 H LIG 1 -5.106 4.108 -0.262 0.00 0.00 +0.122 HD BRANCH 13 16 ATOM 15 C LIG 1 -7.175 3.915 -1.784 0.00 0.00 +0.020 C ATOM 16 C LIG 1 -6.464 2.807 -1.020 0.00 0.00 +0.077 C ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -4.344 -0.032 -1.248 0.00 0.00 +0.027 C BRANCH 17 18 ATOM 18 C LIG 1 -5.115 -1.005 -0.321 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -6.544 -0.546 0.006 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -7.316 -1.615 0.780 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.575 -2.043 2.043 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.150 -2.490 1.731 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.380 -1.416 0.961 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 1 11 BRANCH 6 24 ATOM 24 C LIG 1 3.486 -0.341 -0.539 0.00 0.00 +0.095 C BRANCH 24 25 ATOM 25 C LIG 1 3.885 -1.779 -0.177 0.00 0.00 -0.014 A ATOM 26 C LIG 1 4.682 -2.080 0.942 0.00 0.00 +0.026 A ATOM 27 C LIG 1 5.018 -3.401 1.253 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 5.995 -3.726 2.633 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 4.572 -4.454 0.462 0.00 0.00 +0.020 A ATOM 30 C LIG 1 3.784 -4.182 -0.652 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.447 -2.862 -0.966 0.00 0.00 +0.006 A ENDBRANCH 24 25 BRANCH 24 32 ATOM 32 O LIG 1 3.225 -0.313 -1.955 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 2.864 0.561 -2.184 0.00 0.00 +0.211 HD ENDBRANCH 24 32 BRANCH 24 34 ATOM 34 C LIG 1 4.620 0.700 -0.303 0.00 0.00 +0.040 C BRANCH 34 35 ATOM 35 C LIG 1 5.885 0.457 -1.145 0.00 0.00 +0.005 C BRANCH 35 36 ATOM 36 C LIG 1 6.959 1.503 -0.842 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 8.209 1.283 -1.691 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 O LIG 1 9.165 2.322 -1.479 0.00 0.00 -0.383 OA ATOM 39 C LIG 1 9.957 2.124 -0.315 0.00 0.00 +0.193 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 6 24 TORSDOF 14