REMARK Name = BDB020327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.909 0.640 0.921 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.485 0.859 0.439 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.055 -0.117 -0.374 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.365 -1.046 -0.809 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.025 2.211 0.628 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -0.029 3.271 0.127 0.00 0.00 +0.130 C ATOM 7 N LIG 1 1.319 3.085 0.657 0.00 0.00 -0.263 N ATOM 8 C LIG 1 2.360 3.948 0.360 0.00 0.00 +0.408 C ATOM 9 O LIG 1 3.501 3.808 0.786 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.544 1.917 1.512 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 0.816 -1.741 1.501 0.00 0.00 -0.310 N ATOM 12 H LIG 1 0.648 -1.842 0.497 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 0.900 -0.462 2.006 0.00 0.00 +0.235 C ATOM 14 O LIG 1 0.899 -0.219 3.212 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 0.734 -2.914 2.331 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 4.057 -4.752 1.852 0.00 0.00 +0.125 A ATOM 17 C LIG 1 4.653 -4.575 3.115 0.00 0.00 +0.008 A ATOM 18 C LIG 1 3.966 -3.844 4.101 0.00 0.00 +0.009 A ATOM 19 C LIG 1 2.707 -3.303 3.846 0.00 0.00 +0.006 A ATOM 20 C LIG 1 2.100 -3.489 2.602 0.00 0.00 -0.027 A ATOM 21 C LIG 1 2.791 -4.202 1.606 0.00 0.00 +0.051 A BRANCH 16 23 ATOM 22 C LIG 1 4.232 -5.618 -0.368 0.00 0.00 +0.277 C ATOM 23 O LIG 1 4.779 -5.476 0.938 0.00 0.00 -0.495 OA ENDBRANCH 16 23 BRANCH 17 24 ATOM 24 C LIG 1 6.005 -5.156 3.456 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 5.883 -6.271 4.396 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 5.316 -6.991 3.949 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 6.804 -6.680 4.536 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 28 ATOM 28 C LIG 1 -2.589 -0.052 -0.622 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 N LIG 1 -3.208 -1.374 -0.378 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 -4.159 -1.395 -0.741 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.198 -1.780 1.033 0.00 0.00 +0.054 C ATOM 32 C LIG 1 -3.281 -3.312 1.091 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -3.302 -3.813 2.533 0.00 0.00 +0.006 C ATOM 34 C LIG 1 -4.451 -3.192 3.345 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -4.396 -1.657 3.261 0.00 0.00 +0.006 C ATOM 36 C LIG 1 -4.366 -1.161 1.814 0.00 0.00 +0.019 C BRANCH 34 37 ATOM 37 C LIG 1 -4.390 -3.701 4.797 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 -5.542 -3.277 5.583 0.00 0.00 -0.330 NA ATOM 39 H LIG 1 -5.539 -2.264 5.693 0.00 0.00 +0.118 HD ATOM 40 H LIG 1 -5.461 -3.658 6.526 0.00 0.00 +0.118 HD ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 -2.893 0.469 -2.038 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -2.535 -0.492 -3.180 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 -2.852 0.078 -4.572 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 -4.356 0.285 -4.808 0.00 0.00 +0.084 C BRANCH 44 45 ATOM 45 N LIG 1 -4.679 0.600 -6.211 0.00 0.00 -0.308 NA ATOM 46 C LIG 1 -4.188 1.922 -6.604 0.00 0.00 +0.104 C ATOM 47 C LIG 1 -6.129 0.533 -6.414 0.00 0.00 +0.104 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 28 41 ENDBRANCH 3 28 BRANCH 8 48 ATOM 48 O LIG 1 1.946 4.986 -0.468 0.00 0.00 -0.410 OA BRANCH 48 49 ATOM 49 C LIG 1 2.990 5.838 -0.852 0.00 0.00 +0.152 A ATOM 50 C LIG 1 3.691 5.620 -2.046 0.00 0.00 +0.091 A ATOM 51 CL LIG 1 3.253 4.255 -3.030 0.00 0.00 -0.079 Cl ATOM 52 C LIG 1 4.719 6.513 -2.441 0.00 0.00 +0.004 A ATOM 53 C LIG 1 5.001 7.623 -1.600 0.00 0.00 -0.016 A ATOM 54 C LIG 1 6.015 8.528 -1.952 0.00 0.00 +0.008 A ATOM 55 C LIG 1 6.760 8.358 -3.120 0.00 0.00 +0.001 A ATOM 56 C LIG 1 6.496 7.282 -3.955 0.00 0.00 +0.001 A ATOM 57 C LIG 1 4.269 7.821 -0.416 0.00 0.00 +0.012 A ATOM 58 C LIG 1 5.489 6.372 -3.624 0.00 0.00 +0.010 A ATOM 59 C LIG 1 3.259 6.937 -0.043 0.00 0.00 +0.048 A ENDBRANCH 48 49 ENDBRANCH 8 48 TORSDOF 18