REMARK Name = BDB038629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.342 0.773 -0.398 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -3.107 0.172 -0.670 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.974 0.557 0.039 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.052 1.501 0.992 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.222 2.125 1.270 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.374 1.780 0.571 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.722 -0.041 -0.221 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.455 0.249 0.473 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.686 0.990 1.409 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.513 -0.565 -0.144 0.00 0.00 +0.042 A ATOM 11 C LIG 1 0.952 -1.312 -1.170 0.00 0.00 -0.016 A ATOM 12 C LIG 1 1.736 -2.178 -1.910 0.00 0.00 +0.026 A ATOM 13 C LIG 1 3.104 -2.275 -1.601 0.00 0.00 +0.046 A ATOM 14 C LIG 1 3.690 -1.497 -0.569 0.00 0.00 -0.015 A ATOM 15 CL LIG 1 4.028 -3.404 -2.531 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 2.856 -0.642 0.182 0.00 0.00 +0.019 A ATOM 17 C LIG 1 -0.504 -1.016 -1.272 0.00 0.00 +0.151 C BRANCH 14 18 ATOM 18 C LIG 1 5.160 -1.629 -0.210 0.00 0.00 +0.117 C BRANCH 18 19 ATOM 19 N LIG 1 5.725 -0.388 0.324 0.00 0.00 -0.312 NA ATOM 20 H LIG 1 5.624 0.359 -0.361 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 7.126 -0.525 0.724 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 C LIG 1 8.108 0.060 -0.297 0.00 0.00 +0.003 C ATOM 23 C LIG 1 8.159 -0.664 -1.640 0.00 0.00 +0.005 C ATOM 24 C LIG 1 9.481 -0.220 -2.258 0.00 0.00 +0.000 C ATOM 25 C LIG 1 10.376 0.203 -1.093 0.00 0.00 +0.000 C ATOM 26 C LIG 1 9.560 -0.039 0.172 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 -6.744 -0.077 -0.433 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.569 0.347 -1.104 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -5.588 0.380 -2.514 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -6.726 0.014 -3.239 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -7.881 -0.387 -2.570 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -7.889 -0.426 -1.174 0.00 0.00 +0.031 A BRANCH 27 35 ATOM 33 C LIG 1 -5.184 -1.955 1.573 0.00 0.00 +0.152 C ATOM 34 N LIG 1 -6.149 -0.936 1.884 0.00 0.00 -0.317 N ATOM 35 C LIG 1 -6.856 -0.129 1.026 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -7.687 0.603 1.745 0.00 0.00 -0.129 NA ATOM 37 N LIG 1 -7.493 0.309 3.073 0.00 0.00 -0.138 NA ATOM 38 C LIG 1 -6.565 -0.614 3.141 0.00 0.00 +0.225 A ENDBRANCH 27 35 BRANCH 31 39 ATOM 39 C LIG 1 -9.052 -0.756 -3.310 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -9.989 -1.067 -3.919 0.00 0.00 -0.191 NA ENDBRANCH 31 39 ENDBRANCH 1 28 BRANCH 5 41 ATOM 41 C LIG 1 -3.192 3.172 2.366 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -4.060 4.406 2.325 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.337 3.332 3.338 0.00 0.00 +0.010 C ENDBRANCH 5 41 TORSDOF 9