REMARK Name = BDB038264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.963 2.339 -2.609 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -3.766 3.287 -3.603 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -4.945 4.468 -4.032 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -2.550 3.253 -4.237 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -1.573 2.377 -3.929 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -1.816 1.498 -2.943 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.993 1.454 -2.295 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.801 0.647 -2.555 0.00 0.00 -0.300 N ATOM 9 C LIG 1 0.331 0.485 -3.463 0.00 0.00 +0.108 C ATOM 10 C LIG 1 1.341 -0.528 -2.911 0.00 0.00 +0.024 C ATOM 11 C LIG 1 1.512 -0.354 -1.395 0.00 0.00 +0.006 C ATOM 12 C LIG 1 0.159 -0.543 -0.668 0.00 0.00 +0.024 C ATOM 13 C LIG 1 -1.063 -0.398 -1.585 0.00 0.00 +0.108 C BRANCH 11 14 ATOM 14 C LIG 1 2.569 -1.306 -0.793 0.00 0.00 +0.088 C BRANCH 14 15 ATOM 15 N LIG 1 3.909 -1.215 -1.393 0.00 0.00 -0.301 NA ATOM 16 C LIG 1 4.585 0.080 -1.192 0.00 0.00 +0.103 C ATOM 17 C LIG 1 5.067 0.412 0.238 0.00 0.00 +0.120 C ATOM 18 N LIG 1 6.355 -0.221 0.539 0.00 0.00 -0.329 N ATOM 19 C LIG 1 6.407 -1.652 0.844 0.00 0.00 +0.106 C ATOM 20 C LIG 1 5.169 -2.459 0.460 0.00 0.00 +0.034 C ATOM 21 C LIG 1 4.771 -2.348 -1.016 0.00 0.00 +0.086 C BRANCH 18 22 ATOM 22 C LIG 1 7.551 0.487 0.398 0.00 0.00 +0.031 A ATOM 23 C LIG 1 8.720 0.112 1.099 0.00 0.00 +0.046 A ATOM 24 C LIG 1 9.953 0.791 0.977 0.00 0.00 +0.040 A ATOM 25 C LIG 1 9.999 1.885 0.109 0.00 0.00 +0.024 A ATOM 26 C LIG 1 8.864 2.296 -0.586 0.00 0.00 +0.004 A ATOM 27 C LIG 1 7.660 1.605 -0.437 0.00 0.00 +0.023 A BRANCH 24 28 ATOM 28 N LIG 1 11.122 0.371 1.708 0.00 0.00 -0.255 N ATOM 29 C LIG 1 12.141 1.268 2.061 0.00 0.00 +0.313 C ATOM 30 O LIG 1 12.196 2.466 1.797 0.00 0.00 -0.252 OA ATOM 31 N LIG 1 13.178 0.727 2.785 0.00 0.00 -0.240 N ATOM 32 H LIG 1 13.894 1.388 3.060 0.00 0.00 +0.159 HD ATOM 33 C LIG 1 13.532 -0.590 2.843 0.00 0.00 +0.222 C ATOM 34 O LIG 1 14.612 -0.947 3.306 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 12.562 -1.549 2.229 0.00 0.00 +0.115 C ATOM 36 C LIG 1 11.165 -0.964 2.299 0.00 0.00 +0.124 C ENDBRANCH 24 28 ENDBRANCH 18 22 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 1 37 ATOM 37 N LIG 1 -5.211 2.297 -1.935 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -5.515 3.240 -1.704 0.00 0.00 +0.154 HD BRANCH 37 46 ATOM 39 C LIG 1 -8.927 0.317 2.495 0.00 0.00 +0.186 A ATOM 40 C LIG 1 -8.623 -1.155 2.388 0.00 0.00 +0.294 A ATOM 41 O LIG 1 -9.269 -1.931 3.100 0.00 0.00 -0.264 OA ATOM 42 N LIG 1 -7.631 -1.577 1.488 0.00 0.00 -0.303 N ATOM 43 C LIG 1 -6.971 -0.637 0.624 0.00 0.00 +0.053 A ATOM 44 C LIG 1 -7.336 0.716 0.689 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -6.735 1.672 -0.156 0.00 0.00 +0.033 A ATOM 46 C LIG 1 -5.735 1.320 -1.069 0.00 0.00 +0.033 A ATOM 47 C LIG 1 -5.378 -0.023 -1.131 0.00 0.00 +0.025 A ATOM 48 C LIG 1 -5.986 -0.985 -0.305 0.00 0.00 +0.028 A ATOM 49 C LIG 1 -8.327 1.172 1.657 0.00 0.00 +0.061 A BRANCH 42 50 ATOM 50 C LIG 1 -7.337 -3.028 1.474 0.00 0.00 +0.085 C ATOM 51 C LIG 1 -5.929 -3.376 1.968 0.00 0.00 +0.030 C ATOM 52 C LIG 1 -7.732 -3.729 0.169 0.00 0.00 +0.030 C ENDBRANCH 42 50 BRANCH 39 53 ATOM 53 O LIG 1 -9.841 0.659 3.475 0.00 0.00 -0.477 OA BRANCH 53 54 ATOM 54 C LIG 1 -10.157 2.022 3.701 0.00 0.00 +0.324 C BRANCH 54 58 ATOM 55 C LIG 1 -13.019 2.064 1.191 0.00 0.00 +0.128 C ATOM 56 N LIG 1 -12.054 1.699 2.195 0.00 0.00 -0.316 N ATOM 57 H LIG 1 -11.901 0.715 2.404 0.00 0.00 +0.148 HD ATOM 58 C LIG 1 -11.148 2.611 2.696 0.00 0.00 +0.250 C ATOM 59 O LIG 1 -11.155 3.802 2.401 0.00 0.00 -0.272 OA ENDBRANCH 54 58 ENDBRANCH 53 54 ENDBRANCH 39 53 ENDBRANCH 37 46 ENDBRANCH 1 37 TORSDOF 11