REMARK Name = BDB038235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.150 0.610 -3.539 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.896 1.213 -4.034 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.319 0.899 -3.118 0.00 0.00 +0.104 C ATOM 4 N LIG 1 0.018 1.203 -1.716 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -1.223 0.573 -1.230 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -2.015 -0.192 -2.319 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.379 2.031 -2.805 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.449 3.088 -3.700 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.781 4.173 -3.787 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.371 3.237 -4.536 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.289 2.435 -4.510 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.264 1.447 -3.599 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.297 1.223 -2.768 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.478 1.781 -1.947 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.849 2.646 -1.570 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -9.477 -1.276 2.430 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -8.972 -2.657 2.083 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -9.389 -3.622 2.725 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.049 -2.776 1.047 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.562 -4.104 0.708 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.603 -1.648 0.298 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.086 -0.377 0.625 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.687 0.748 -0.118 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.793 0.637 -1.190 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.325 -0.638 -1.512 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.716 -1.765 -0.776 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.030 -0.219 1.729 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -10.392 -1.232 3.469 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -10.955 0.010 3.858 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -13.790 -0.077 1.310 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -12.719 -0.401 2.216 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -12.523 -1.375 2.429 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -12.009 0.567 2.894 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -12.200 1.773 2.764 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 1.076 1.539 -0.742 0.00 0.00 +0.019 C ATOM 36 C LIG 1 2.212 2.349 -1.420 0.00 0.00 +0.028 C ATOM 37 C LIG 1 0.425 2.517 0.278 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 C LIG 1 1.650 0.288 0.038 0.00 0.00 +0.012 C ATOM 39 C LIG 1 2.175 -0.843 -0.879 0.00 0.00 +0.024 C ATOM 40 C LIG 1 2.778 -2.008 -0.082 0.00 0.00 +0.105 C ATOM 41 N LIG 1 3.801 -1.532 0.857 0.00 0.00 -0.328 N ATOM 42 C LIG 1 3.252 -0.567 1.826 0.00 0.00 +0.105 C ATOM 43 C LIG 1 2.742 0.663 1.074 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 5.146 -1.400 0.481 0.00 0.00 +0.066 A ATOM 45 C LIG 1 6.174 -1.126 1.416 0.00 0.00 +0.160 A ATOM 46 F LIG 1 5.862 -1.048 2.721 0.00 0.00 -0.203 F ATOM 47 C LIG 1 7.517 -0.940 1.040 0.00 0.00 +0.115 A ATOM 48 C LIG 1 7.885 -1.093 -0.304 0.00 0.00 +0.135 A ATOM 49 C LIG 1 6.900 -1.398 -1.241 0.00 0.00 +0.048 A ATOM 50 C LIG 1 5.563 -1.556 -0.850 0.00 0.00 +0.029 A BRANCH 47 51 ATOM 51 C LIG 1 8.501 -0.594 2.107 0.00 0.00 +0.251 C ATOM 52 N LIG 1 9.545 0.222 1.729 0.00 0.00 -0.300 N ATOM 53 H LIG 1 9.523 0.601 0.786 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 8.379 -1.002 3.255 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 10.501 0.765 2.683 0.00 0.00 +0.160 C ATOM 56 C LIG 1 11.300 1.855 1.960 0.00 0.00 +0.240 C ATOM 57 O LIG 1 10.779 2.881 1.525 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 12.609 1.570 1.661 0.00 0.00 -0.255 N ATOM 59 H LIG 1 13.080 2.275 1.112 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 13.136 0.312 1.530 0.00 0.00 +0.219 C ATOM 61 O LIG 1 14.137 0.117 0.845 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 12.379 -0.815 2.190 0.00 0.00 +0.098 C ATOM 63 C LIG 1 11.442 -0.289 3.265 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 47 51 BRANCH 48 64 ATOM 64 O LIG 1 9.194 -0.889 -0.660 0.00 0.00 -0.494 OA ATOM 65 C LIG 1 9.685 -1.701 -1.724 0.00 0.00 +0.277 C ENDBRANCH 48 64 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 12