REMARK Name = BDB038109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.724 -1.337 2.070 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 0.156 -0.270 1.568 0.00 0.00 +0.103 C ATOM 3 C LIG 1 1.677 -0.494 1.757 0.00 0.00 +0.123 C ATOM 4 N LIG 1 2.023 -0.905 3.127 0.00 0.00 -0.297 N ATOM 5 C LIG 1 0.904 -1.326 3.978 0.00 0.00 +0.123 C ATOM 6 C LIG 1 -0.123 -2.130 3.157 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.205 -1.630 3.208 0.00 0.00 +0.220 A ATOM 8 N LIG 1 4.205 -1.317 2.362 0.00 0.00 -0.198 NA ATOM 9 C LIG 1 5.376 -1.984 2.432 0.00 0.00 +0.147 A ATOM 10 C LIG 1 5.549 -3.016 3.346 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 7.006 -3.920 3.488 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 4.485 -3.279 4.172 0.00 0.00 +0.137 A ATOM 13 N LIG 1 3.321 -2.604 4.124 0.00 0.00 -0.221 NA BRANCH 9 14 ATOM 14 N LIG 1 6.439 -1.688 1.535 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.330 -1.886 1.982 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.556 -0.721 0.518 0.00 0.00 +0.033 A ATOM 17 C LIG 1 7.828 -0.466 -0.020 0.00 0.00 +0.033 A ATOM 18 C LIG 1 8.020 0.464 -1.056 0.00 0.00 +0.004 A ATOM 19 C LIG 1 9.365 0.711 -1.570 0.00 0.00 +0.061 A ATOM 20 C LIG 1 9.594 1.622 -2.531 0.00 0.00 +0.186 A ATOM 21 C LIG 1 8.429 2.393 -3.108 0.00 0.00 +0.293 A ATOM 22 N LIG 1 7.154 2.115 -2.620 0.00 0.00 -0.308 N ATOM 23 C LIG 1 6.030 2.851 -3.177 0.00 0.00 +0.152 C ATOM 24 O LIG 1 8.639 3.220 -3.999 0.00 0.00 -0.264 OA ATOM 25 C LIG 1 6.930 1.155 -1.592 0.00 0.00 +0.052 A ATOM 26 C LIG 1 5.654 0.872 -1.093 0.00 0.00 +0.028 A ATOM 27 C LIG 1 5.473 -0.065 -0.065 0.00 0.00 +0.025 A BRANCH 20 28 ATOM 28 O LIG 1 10.828 1.934 -3.068 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.909 1.035 -2.924 0.00 0.00 +0.324 C BRANCH 29 30 ATOM 30 C LIG 1 12.725 1.122 -1.626 0.00 0.00 +0.250 C ATOM 31 N LIG 1 13.983 0.553 -1.727 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.372 0.399 -2.650 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 14.902 0.611 -0.617 0.00 0.00 +0.128 C ATOM 34 O LIG 1 12.300 1.608 -0.582 0.00 0.00 -0.272 OA ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 -1.540 -2.115 1.129 0.00 0.00 +0.060 C BRANCH 35 36 ATOM 36 C LIG 1 -2.895 -1.398 0.816 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.788 -0.111 -0.022 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -4.181 0.459 -0.326 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -5.019 0.529 0.882 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -4.354 0.231 2.151 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -3.737 -1.163 2.100 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -6.401 0.487 0.733 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -7.020 1.104 -0.373 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -8.397 1.057 -0.487 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -9.283 1.606 -1.511 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -10.562 1.309 -1.124 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -10.577 0.566 0.025 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -11.529 0.106 0.627 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -8.900 2.194 -2.504 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -9.186 0.422 0.447 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -8.642 -0.200 1.546 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -7.245 -0.159 1.677 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 -11.758 1.564 -1.912 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -11.815 0.580 -3.085 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -11.269 -0.520 -3.087 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -12.605 0.966 -4.145 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -12.687 0.302 -4.902 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -13.311 2.134 -4.293 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -14.048 2.307 -5.260 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -13.194 3.147 -3.177 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -11.880 2.998 -2.423 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 BRANCH 35 63 ATOM 62 C LIG 1 0.236 -3.640 0.044 0.00 0.00 +0.005 C ATOM 63 C LIG 1 -0.842 -2.585 -0.172 0.00 0.00 +0.016 C ENDBRANCH 35 63 ENDBRANCH 1 35 TORSDOF 11