REMARK Name = BDB038169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.238 0.967 1.290 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.661 1.324 1.468 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -2.580 0.080 1.525 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -2.360 -0.930 0.477 0.00 0.00 -0.298 NA ATOM 5 C LIG 1 -0.945 -1.092 0.102 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.034 -0.473 1.126 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 1.966 2.098 -1.322 0.00 0.00 +0.147 A ATOM 8 C LIG 1 1.640 3.439 -1.434 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 2.352 4.492 -2.591 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 0.693 3.895 -0.550 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.085 3.110 0.362 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 0.431 1.814 0.403 0.00 0.00 +0.220 A ATOM 13 N LIG 1 1.381 1.306 -0.398 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 2.952 1.530 -2.152 0.00 0.00 -0.298 N ATOM 15 H LIG 1 2.989 1.920 -3.086 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 7.377 -0.637 1.487 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.048 -1.515 0.458 0.00 0.00 +0.294 A ATOM 18 O LIG 1 9.143 -2.007 0.738 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.389 -1.745 -0.758 0.00 0.00 -0.303 N ATOM 20 C LIG 1 6.253 -0.949 -1.132 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.664 -0.113 -0.173 0.00 0.00 +0.004 A ATOM 22 C LIG 1 4.542 0.672 -0.490 0.00 0.00 +0.033 A ATOM 23 C LIG 1 4.040 0.722 -1.793 0.00 0.00 +0.033 A ATOM 24 C LIG 1 4.630 -0.105 -2.749 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.712 -0.936 -2.425 0.00 0.00 +0.028 A ATOM 26 C LIG 1 6.234 -0.011 1.167 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.941 -2.760 -1.683 0.00 0.00 +0.085 C ATOM 28 C LIG 1 9.221 -2.275 -2.377 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.147 -4.131 -1.019 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 8.026 -0.564 2.705 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 7.679 0.468 3.613 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 10.405 1.267 2.692 0.00 0.00 +0.128 C ATOM 33 N LIG 1 9.309 2.199 2.842 0.00 0.00 -0.316 N ATOM 34 H LIG 1 9.418 3.138 2.472 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 8.014 1.892 3.160 0.00 0.00 +0.250 C ATOM 36 O LIG 1 7.155 2.773 3.111 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -3.310 -0.917 -0.643 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 C LIG 1 -3.572 0.385 -1.461 0.00 0.00 +0.087 C ATOM 39 N LIG 1 -4.613 0.200 -2.506 0.00 0.00 -0.325 N ATOM 40 C LIG 1 -4.159 0.727 -3.797 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -2.964 1.599 -3.440 0.00 0.00 +0.021 C ATOM 42 C LIG 1 -2.350 0.839 -2.279 0.00 0.00 +0.025 C BRANCH 39 43 ATOM 43 C LIG 1 -5.874 -0.331 -2.358 0.00 0.00 +0.043 A ATOM 44 C LIG 1 -6.704 -0.234 -1.238 0.00 0.00 +0.070 A ATOM 45 C LIG 1 -6.602 0.485 0.052 0.00 0.00 +0.256 C ATOM 46 N LIG 1 -7.734 0.208 0.773 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -8.562 -0.626 0.097 0.00 0.00 +0.255 C ATOM 48 O LIG 1 -9.626 -1.103 0.445 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -5.684 1.181 0.444 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 -7.941 -0.882 -1.193 0.00 0.00 +0.051 A ATOM 51 C LIG 1 -8.456 -1.641 -2.225 0.00 0.00 +0.014 A ATOM 52 C LIG 1 -7.678 -1.738 -3.365 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -6.423 -1.091 -3.422 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 -7.917 0.641 2.151 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -9.293 1.277 2.342 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -9.690 2.224 1.664 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -10.098 0.714 3.303 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -11.007 1.142 3.405 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -10.025 -0.570 3.783 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -10.959 -1.062 4.412 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -8.780 -1.357 3.454 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -7.599 -0.435 3.192 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 39 43 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11