REMARK Name = BDB038248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.231 0.593 2.971 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.586 -0.281 1.851 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.586 -0.133 0.697 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.244 1.351 0.501 0.00 0.00 +0.012 C ATOM 5 C LIG 1 0.444 1.921 1.756 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.130 1.108 3.016 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.519 1.732 3.855 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.248 2.788 4.712 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.469 3.765 5.428 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.921 3.050 4.939 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.914 2.349 4.378 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.239 1.333 3.563 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.518 1.010 3.308 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.874 1.409 3.556 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.402 2.269 3.441 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -9.531 -1.022 -0.713 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -8.819 -2.346 -0.848 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -9.204 -3.144 -1.705 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.764 -2.611 0.023 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.117 -3.913 -0.055 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.300 -1.646 0.963 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -7.951 -0.410 1.050 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.483 0.580 1.932 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.341 0.372 2.717 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -5.733 -0.883 2.663 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.199 -1.879 1.795 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.110 -0.136 0.204 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -10.590 -0.832 -1.581 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -11.549 0.171 -1.266 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -13.259 -0.503 -4.600 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -12.308 -0.328 -3.533 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -11.461 -0.893 -3.544 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -12.677 0.165 -2.297 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -13.792 0.616 -2.044 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 0.484 1.652 -0.820 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -0.002 2.877 -1.585 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -0.352 1.513 -2.085 0.00 0.00 +0.024 C BRANCH 35 38 ATOM 38 N LIG 1 1.914 1.307 -0.969 0.00 0.00 -0.296 NA ATOM 39 C LIG 1 2.903 2.349 -0.726 0.00 0.00 +0.085 C ATOM 40 C LIG 1 4.230 1.801 -0.200 0.00 0.00 +0.023 C ATOM 41 C LIG 1 4.759 0.683 -1.112 0.00 0.00 +0.021 C ATOM 42 C LIG 1 3.663 -0.327 -1.503 0.00 0.00 +0.023 C ATOM 43 C LIG 1 2.335 -0.069 -0.790 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 5.984 -0.005 -0.524 0.00 0.00 -0.043 A ATOM 45 C LIG 1 7.187 -0.015 -1.253 0.00 0.00 +0.017 A ATOM 46 C LIG 1 8.276 -0.656 -0.693 0.00 0.00 +0.050 A ATOM 47 C LIG 1 9.632 -0.841 -1.206 0.00 0.00 +0.255 C ATOM 48 N LIG 1 10.320 -1.542 -0.256 0.00 0.00 -0.222 N ATOM 49 C LIG 1 9.521 -1.857 0.809 0.00 0.00 +0.254 C ATOM 50 O LIG 1 9.784 -2.525 1.791 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 10.023 -0.433 -2.282 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 8.208 -1.275 0.538 0.00 0.00 +0.049 A ATOM 53 C LIG 1 7.046 -1.296 1.281 0.00 0.00 +0.014 A ATOM 54 C LIG 1 5.927 -0.654 0.737 0.00 0.00 +0.005 A BRANCH 48 55 ATOM 55 C LIG 1 11.708 -1.968 -0.364 0.00 0.00 +0.171 C ATOM 56 C LIG 1 12.608 -0.746 -0.549 0.00 0.00 +0.240 C ATOM 57 O LIG 1 12.595 0.211 0.225 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 13.422 -0.737 -1.654 0.00 0.00 -0.255 N ATOM 59 H LIG 1 14.023 0.070 -1.750 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 13.297 -1.500 -2.788 0.00 0.00 +0.219 C ATOM 61 O LIG 1 13.997 -1.292 -3.775 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 12.236 -2.573 -2.777 0.00 0.00 +0.098 C ATOM 63 C LIG 1 11.965 -3.085 -1.375 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 10