REMARK Name = BDB038156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.806 -2.023 -1.236 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.266 -1.087 -0.207 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.323 0.113 -0.146 0.00 0.00 +0.028 C ATOM 4 C LIG 1 1.108 -0.344 0.207 0.00 0.00 -0.001 C ATOM 5 C LIG 1 1.584 0.028 1.640 0.00 0.00 +0.092 C ATOM 6 N LIG 1 2.081 1.320 1.091 0.00 0.00 -0.301 NA ATOM 7 C LIG 1 2.208 0.665 -0.236 0.00 0.00 +0.092 C ATOM 8 C LIG 1 1.384 -1.806 -0.168 0.00 0.00 +0.028 C ATOM 9 C LIG 1 0.633 -2.162 -1.449 0.00 0.00 +0.108 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -3.720 -2.129 -3.333 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -3.211 -2.626 -4.522 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 -4.164 -2.873 -5.931 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 -1.868 -2.907 -4.529 0.00 0.00 +0.137 A ATOM 14 N LIG 1 -1.060 -2.718 -3.468 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 -1.610 -2.220 -2.348 0.00 0.00 +0.220 A ATOM 16 N LIG 1 -2.919 -1.934 -2.265 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 -5.110 -1.857 -3.236 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -5.434 -1.389 -4.077 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 -10.117 0.154 -0.369 0.00 0.00 +0.186 A ATOM 20 C LIG 1 -9.782 -0.356 1.010 0.00 0.00 +0.294 A ATOM 21 O LIG 1 -10.658 -0.290 1.877 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 -8.496 -0.857 1.242 0.00 0.00 -0.303 N ATOM 23 C LIG 1 -7.602 -1.107 0.145 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -7.965 -0.690 -1.144 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.118 -0.928 -2.245 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -5.888 -1.578 -2.096 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -5.550 -2.021 -0.819 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -6.386 -1.787 0.284 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -9.236 -0.010 -1.367 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 -8.130 -1.253 2.621 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -8.417 -0.167 3.671 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -8.771 -2.586 3.012 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 -11.348 0.769 -0.473 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 -11.736 1.345 -1.714 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 -14.976 2.432 -0.021 0.00 0.00 +0.128 C ATOM 36 N LIG 1 -13.737 1.798 -0.384 0.00 0.00 -0.316 N ATOM 37 H LIG 1 -13.212 1.292 0.327 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 -13.089 2.045 -1.574 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -13.546 2.754 -2.468 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 3.389 1.640 1.680 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 C LIG 1 3.853 3.085 1.367 0.00 0.00 +0.006 C ATOM 42 C LIG 1 4.149 3.354 -0.118 0.00 0.00 +0.024 C ATOM 43 C LIG 1 5.408 2.634 -0.602 0.00 0.00 +0.105 C ATOM 44 N LIG 1 6.540 3.019 0.257 0.00 0.00 -0.329 N ATOM 45 C LIG 1 6.358 2.713 1.677 0.00 0.00 +0.105 C ATOM 46 C LIG 1 5.112 3.445 2.188 0.00 0.00 +0.024 C BRANCH 44 47 ATOM 47 C LIG 1 7.788 2.840 -0.341 0.00 0.00 +0.043 A ATOM 48 C LIG 1 8.725 1.835 -0.112 0.00 0.00 +0.070 A ATOM 49 C LIG 1 8.740 0.618 0.727 0.00 0.00 +0.256 C ATOM 50 N LIG 1 9.970 0.031 0.580 0.00 0.00 -0.222 N ATOM 51 C LIG 1 10.714 0.665 -0.368 0.00 0.00 +0.255 C ATOM 52 O LIG 1 11.799 0.357 -0.825 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 7.831 0.190 1.413 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 9.943 1.826 -0.795 0.00 0.00 +0.051 A ATOM 55 C LIG 1 10.307 2.774 -1.733 0.00 0.00 +0.014 A ATOM 56 C LIG 1 9.393 3.784 -1.990 0.00 0.00 +0.003 A ATOM 57 C LIG 1 8.162 3.809 -1.307 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 10.310 -1.252 1.179 0.00 0.00 +0.171 C ATOM 59 C LIG 1 10.099 -2.372 0.155 0.00 0.00 +0.240 C ATOM 60 O LIG 1 9.352 -2.281 -0.818 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 10.754 -3.554 0.423 0.00 0.00 -0.255 N ATOM 62 H LIG 1 10.617 -4.297 -0.249 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 11.702 -3.791 1.389 0.00 0.00 +0.219 C ATOM 64 O LIG 1 12.282 -4.871 1.458 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 11.943 -2.682 2.387 0.00 0.00 +0.098 C ATOM 66 C LIG 1 11.725 -1.318 1.748 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 11