REMARK Name = BDB037988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.440 -0.858 -2.214 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.056 -1.025 -2.631 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.850 -0.145 -1.769 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.729 -0.458 -0.265 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.615 -1.133 0.070 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.753 -0.624 -0.812 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.734 -1.409 -3.506 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.473 -1.958 -4.752 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.705 -2.451 -5.844 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.148 -2.109 -5.079 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.134 -1.758 -4.264 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.451 -1.235 -3.070 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.725 -1.052 -2.683 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.082 -1.187 -3.116 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.662 -1.965 -3.414 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.416 0.241 0.965 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.667 1.348 1.667 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.239 1.970 2.566 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.369 1.625 1.252 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.638 2.680 1.936 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.759 0.931 0.167 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.478 -0.074 -0.491 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.900 -0.769 -1.569 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.595 -0.495 -2.002 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.901 0.528 -1.354 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.467 1.226 -0.279 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.832 -0.406 -0.056 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.680 -0.004 1.460 0.00 0.00 -0.474 OA BRANCH 28 29 ATOM 29 C LIG 1 12.646 -0.686 0.658 0.00 0.00 +0.256 C ATOM 30 C LIG 1 12.658 -2.167 1.013 0.00 0.00 +0.062 C BRANCH 29 34 ATOM 31 C LIG 1 15.158 1.974 1.714 0.00 0.00 +0.128 C ATOM 32 N LIG 1 13.972 1.274 1.296 0.00 0.00 -0.315 N ATOM 33 H LIG 1 13.076 1.590 1.660 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 14.026 -0.063 0.943 0.00 0.00 +0.253 C ATOM 35 O LIG 1 15.080 -0.678 0.803 0.00 0.00 -0.272 OA ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -1.886 -1.339 0.259 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -3.229 -0.755 0.089 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 -3.434 0.427 0.960 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -4.869 1.005 0.888 0.00 0.00 +0.120 C ATOM 40 N LIG 1 -5.871 -0.043 1.194 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -5.705 -1.228 0.325 0.00 0.00 +0.120 C ATOM 42 C LIG 1 -4.260 -1.770 0.423 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 -7.168 0.439 1.428 0.00 0.00 +0.031 A ATOM 44 C LIG 1 -8.286 0.028 0.683 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -9.527 0.544 1.015 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -10.841 0.290 0.428 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -11.735 1.069 1.112 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -11.125 1.751 2.131 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.621 2.492 2.958 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -11.044 -0.491 -0.482 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.702 1.434 2.054 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -8.645 1.859 2.824 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -7.380 1.350 2.502 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -13.180 1.020 0.956 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -13.715 -0.272 1.582 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -13.118 -0.918 2.441 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -14.972 -0.656 1.170 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -15.335 -1.501 1.592 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -15.725 -0.123 0.153 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -16.808 -0.612 -0.156 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -15.182 1.121 -0.511 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -13.661 1.142 -0.488 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10