REMARK Name = BDB038250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.736 -0.066 -2.134 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.048 -0.451 -0.768 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.819 -0.271 0.134 0.00 0.00 +0.026 C ATOM 4 C LIG 1 0.501 -0.638 -0.570 0.00 0.00 -0.026 C ATOM 5 C LIG 1 1.566 -1.212 0.410 0.00 0.00 +0.011 C ATOM 6 C LIG 1 2.605 -0.187 -0.095 0.00 0.00 +0.004 C ATOM 7 C LIG 1 1.464 0.564 -0.819 0.00 0.00 +0.011 C ATOM 8 C LIG 1 0.254 -1.506 -1.806 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -0.634 -0.756 -2.805 0.00 0.00 +0.108 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -5.072 0.660 -3.269 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -4.860 0.960 -4.608 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 -6.119 1.428 -5.684 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 -3.564 0.874 -5.048 0.00 0.00 +0.137 A ATOM 14 N LIG 1 -2.532 0.529 -4.257 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 -2.797 0.260 -2.967 0.00 0.00 +0.220 A ATOM 16 N LIG 1 -4.043 0.316 -2.464 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 -6.401 0.683 -2.769 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -6.911 1.464 -3.169 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 -10.774 0.288 1.472 0.00 0.00 +0.186 A ATOM 20 C LIG 1 -10.119 -0.742 2.357 0.00 0.00 +0.294 A ATOM 21 O LIG 1 -10.777 -1.190 3.299 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 -8.801 -1.123 2.078 0.00 0.00 -0.303 N ATOM 23 C LIG 1 -8.154 -0.696 0.868 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -8.804 0.227 0.036 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.196 0.682 -1.150 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -6.928 0.239 -1.544 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -6.309 -0.714 -0.740 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -6.905 -1.170 0.447 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -10.129 0.729 0.383 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 -8.132 -2.067 3.003 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -8.156 -1.607 4.469 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -8.685 -3.486 2.859 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 -12.030 0.692 1.882 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 -12.718 1.683 1.129 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 -15.600 1.396 3.602 0.00 0.00 +0.128 C ATOM 36 N LIG 1 -14.437 1.159 2.788 0.00 0.00 -0.316 N ATOM 37 H LIG 1 -13.731 0.503 3.112 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 -14.050 2.031 1.792 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -14.719 2.999 1.435 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 C LIG 1 3.736 -0.774 -0.951 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 N LIG 1 4.480 0.278 -1.664 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 5.278 -0.288 -2.779 0.00 0.00 +0.103 C ATOM 43 C LIG 1 6.528 -1.093 -2.348 0.00 0.00 +0.120 C ATOM 44 N LIG 1 7.392 -0.321 -1.437 0.00 0.00 -0.327 N ATOM 45 C LIG 1 6.667 0.292 -0.302 0.00 0.00 +0.120 C ATOM 46 C LIG 1 5.396 1.043 -0.782 0.00 0.00 +0.103 C BRANCH 44 47 ATOM 47 C LIG 1 8.542 0.312 -1.887 0.00 0.00 +0.043 A ATOM 48 C LIG 1 9.655 0.549 -1.076 0.00 0.00 +0.070 A ATOM 49 C LIG 1 9.953 0.203 0.330 0.00 0.00 +0.256 C ATOM 50 N LIG 1 11.205 0.687 0.610 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.784 1.241 -0.493 0.00 0.00 +0.255 C ATOM 52 O LIG 1 12.904 1.699 -0.624 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 9.217 -0.383 1.104 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 10.799 1.172 -1.564 0.00 0.00 +0.051 A ATOM 55 C LIG 1 10.928 1.601 -2.869 0.00 0.00 +0.014 A ATOM 56 C LIG 1 9.845 1.381 -3.709 0.00 0.00 +0.003 A ATOM 57 C LIG 1 8.681 0.746 -3.224 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 11.893 0.436 1.869 0.00 0.00 +0.171 C ATOM 59 C LIG 1 12.883 -0.720 1.681 0.00 0.00 +0.240 C ATOM 60 O LIG 1 12.793 -1.564 0.792 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 13.887 -0.807 2.619 0.00 0.00 -0.255 N ATOM 62 H LIG 1 14.554 -1.553 2.472 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 14.264 0.149 3.529 0.00 0.00 +0.219 C ATOM 64 O LIG 1 15.315 0.051 4.157 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 13.299 1.290 3.741 0.00 0.00 +0.098 C ATOM 66 C LIG 1 12.604 1.661 2.440 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 11