REMARK Name = BDB064388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.110 2.761 -0.748 0.00 0.00 +0.123 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.024 1.387 0.016 0.00 0.00 +0.216 C ATOM 3 N LIG 1 -1.992 2.259 0.296 0.00 0.00 -0.314 N ATOM 4 H LIG 1 -1.781 2.493 1.257 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.289 1.016 -1.122 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.724 0.888 1.262 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -9.575 -3.264 -1.873 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -8.779 -2.369 -0.977 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -8.352 -1.067 -1.198 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -8.608 -0.313 -2.470 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -7.633 -0.538 -0.046 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -7.194 0.855 0.144 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -6.037 1.184 0.606 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -5.036 0.167 0.935 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -5.505 -0.640 2.106 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -6.616 -1.465 2.021 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -6.619 -2.144 3.234 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -7.629 -3.125 3.695 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -5.616 -1.721 3.978 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -4.923 -0.780 3.276 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -7.441 -1.538 0.893 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -8.260 -2.968 0.532 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -8.160 1.954 -0.162 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.668 3.163 -0.675 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -8.544 4.213 -0.957 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -9.909 4.059 -0.718 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -10.989 5.352 -1.067 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -10.406 2.866 -0.193 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -9.531 1.813 0.092 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 -0.089 1.712 -1.225 0.00 0.00 +0.120 C BRANCH 30 31 ATOM 31 N LIG 1 0.685 1.221 -0.077 0.00 0.00 -0.342 N ATOM 32 H LIG 1 0.064 0.982 0.693 0.00 0.00 +0.146 HD BRANCH 31 33 ATOM 33 C LIG 1 1.618 0.195 -0.277 0.00 0.00 +0.027 A ATOM 34 C LIG 1 2.279 -0.033 -1.487 0.00 0.00 +0.023 A ATOM 35 C LIG 1 3.253 -1.033 -1.606 0.00 0.00 +0.006 A ATOM 36 C LIG 1 3.611 -1.818 -0.504 0.00 0.00 -0.043 A ATOM 37 C LIG 1 2.991 -1.563 0.722 0.00 0.00 +0.006 A ATOM 38 C LIG 1 2.021 -0.561 0.833 0.00 0.00 +0.023 A BRANCH 36 39 ATOM 39 C LIG 1 4.659 -2.898 -0.628 0.00 0.00 +0.070 C BRANCH 39 40 ATOM 40 C LIG 1 6.000 -2.513 -0.040 0.00 0.00 -0.043 A ATOM 41 C LIG 1 6.897 -1.724 -0.783 0.00 0.00 +0.010 A ATOM 42 C LIG 1 8.108 -1.378 -0.209 0.00 0.00 -0.018 A ATOM 43 C LIG 1 9.237 -0.580 -0.773 0.00 0.00 +0.144 C ATOM 44 N LIG 1 10.180 -0.539 0.339 0.00 0.00 -0.282 N ATOM 45 C LIG 1 9.746 -1.281 1.426 0.00 0.00 +0.248 C ATOM 46 O LIG 1 10.324 -1.472 2.478 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 8.420 -1.802 1.081 0.00 0.00 +0.042 A ATOM 48 C LIG 1 7.565 -2.574 1.841 0.00 0.00 +0.013 A ATOM 49 C LIG 1 6.343 -2.930 1.269 0.00 0.00 +0.005 A BRANCH 44 50 ATOM 50 C LIG 1 11.492 0.105 0.294 0.00 0.00 +0.163 C ATOM 51 C LIG 1 11.934 0.494 -1.122 0.00 0.00 +0.240 C ATOM 52 O LIG 1 12.208 -0.334 -1.989 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 11.878 1.830 -1.442 0.00 0.00 -0.255 N ATOM 54 H LIG 1 12.113 2.057 -2.399 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 11.242 2.823 -0.743 0.00 0.00 +0.219 C ATOM 56 O LIG 1 11.003 3.907 -1.268 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 10.782 2.486 0.654 0.00 0.00 +0.098 C ATOM 58 C LIG 1 11.574 1.321 1.224 0.00 0.00 +0.041 C ENDBRANCH 44 50 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 10