REMARK Name = BDB004157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.556 3.979 2.321 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.674 3.644 3.309 0.00 0.00 +0.104 C BRANCH 2 4 ATOM 3 C LIG 1 -4.823 3.388 2.120 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -3.709 2.827 2.706 0.00 0.00 -0.315 N ATOM 5 H LIG 1 -3.481 1.864 2.506 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -5.097 4.581 2.174 0.00 0.00 -0.276 OA BRANCH 3 7 ATOM 7 C LIG 1 -5.712 2.394 1.405 0.00 0.00 +0.130 C BRANCH 7 15 ATOM 8 C LIG 1 -5.501 -3.770 1.416 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -5.447 -2.437 0.739 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -6.497 -1.586 0.421 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -7.928 -1.875 0.772 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -6.029 -0.399 -0.288 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -6.875 0.626 -0.912 0.00 0.00 +0.076 C ATOM 14 N LIG 1 -6.658 1.887 -0.821 0.00 0.00 -0.271 NA ATOM 15 C LIG 1 -5.537 2.504 -0.108 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -4.215 2.028 -0.619 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -3.835 0.697 -0.690 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -2.518 0.750 -1.135 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -1.647 -0.401 -1.471 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -2.156 2.006 -1.297 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -3.212 2.802 -0.976 0.00 0.00 -0.132 NA ATOM 22 C LIG 1 -4.646 -0.375 -0.307 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -3.939 -1.786 0.293 0.00 0.00 -0.075 S BRANCH 13 24 ATOM 24 C LIG 1 -8.045 0.184 -1.732 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -9.209 0.966 -1.733 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -10.313 0.582 -2.498 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -10.250 -0.576 -3.271 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -11.612 -1.054 -4.208 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -9.089 -1.349 -3.294 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -7.982 -0.968 -2.531 0.00 0.00 +0.011 A ENDBRANCH 13 24 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -0.745 2.737 1.932 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 0.375 3.041 0.932 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 1.601 3.728 1.540 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 2.750 2.791 1.939 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 2.480 1.895 3.153 0.00 0.00 +0.022 C BRANCH 35 36 ATOM 36 C LIG 1 1.954 0.495 2.821 0.00 0.00 +0.123 C BRANCH 36 37 ATOM 37 N LIG 1 2.945 -0.376 2.212 0.00 0.00 -0.332 N ATOM 38 C LIG 1 2.967 -0.762 0.895 0.00 0.00 +0.146 A ATOM 39 C LIG 1 4.051 -1.618 0.698 0.00 0.00 +0.059 A ATOM 40 C LIG 1 4.248 -2.112 -0.618 0.00 0.00 +0.134 A ATOM 41 N LIG 1 3.371 -1.675 -1.569 0.00 0.00 -0.220 NA ATOM 42 C LIG 1 2.370 -0.847 -1.236 0.00 0.00 +0.225 A ATOM 43 C LIG 1 4.691 -1.720 1.972 0.00 0.00 +0.032 A ATOM 44 N LIG 1 2.084 -0.353 -0.029 0.00 0.00 -0.218 NA ATOM 45 C LIG 1 3.985 -0.964 2.883 0.00 0.00 +0.088 A BRANCH 40 46 ATOM 46 N LIG 1 5.221 -3.000 -1.060 0.00 0.00 -0.314 N ATOM 47 C LIG 1 5.924 -2.571 -2.284 0.00 0.00 +0.122 C ATOM 48 C LIG 1 7.407 -2.351 -1.844 0.00 0.00 +0.064 C ATOM 49 C LIG 1 8.344 -3.237 -2.674 0.00 0.00 +0.227 C ATOM 50 O LIG 1 7.986 -3.908 -3.637 0.00 0.00 -0.275 OA ATOM 51 N LIG 1 9.646 -3.314 -2.245 0.00 0.00 -0.256 N ATOM 52 H LIG 1 10.050 -4.182 -2.588 0.00 0.00 +0.157 HD ATOM 53 C LIG 1 10.573 -2.377 -2.606 0.00 0.00 +0.219 C ATOM 54 O LIG 1 11.671 -2.757 -3.015 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 10.212 -0.913 -2.606 0.00 0.00 +0.096 C ATOM 56 C LIG 1 9.185 -0.491 -1.569 0.00 0.00 +0.010 C ATOM 57 C LIG 1 7.766 -0.861 -1.992 0.00 0.00 +0.018 C ATOM 58 C LIG 1 7.424 -2.785 -0.352 0.00 0.00 +0.036 C ATOM 59 C LIG 1 6.186 -3.654 -0.203 0.00 0.00 +0.107 C ENDBRANCH 40 46 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 13