REMARK Name = BDB037943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.871 -2.497 -0.069 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.986 -1.500 0.989 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.229 -0.571 0.955 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.571 -1.333 1.071 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.393 -2.841 0.811 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.425 -3.105 -0.340 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.947 -2.016 -1.851 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.686 -2.655 -3.055 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.814 -2.732 -4.350 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.447 -3.230 -3.178 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.510 -3.191 -2.211 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.816 -2.545 -1.073 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.016 -1.971 -0.876 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.234 -1.458 -1.646 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.570 -1.026 -2.501 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 -7.410 0.454 4.223 0.00 0.00 +0.152 C ATOM 17 N LIG 1 -7.954 0.618 2.884 0.00 0.00 -0.311 N ATOM 18 C LIG 1 -7.271 0.068 1.760 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -7.783 0.268 0.468 0.00 0.00 +0.021 A ATOM 20 C LIG 1 -7.052 -0.228 -0.634 0.00 0.00 +0.035 A ATOM 21 C LIG 1 -5.848 -0.935 -0.491 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -5.401 -1.179 0.805 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -9.069 0.996 0.273 0.00 0.00 +0.042 A ATOM 24 C LIG 1 -9.663 1.487 1.369 0.00 0.00 +0.093 A ATOM 25 C LIG 1 -6.087 -0.670 1.914 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.126 1.341 2.738 0.00 0.00 +0.253 A ATOM 27 O LIG 1 -9.751 1.853 3.666 0.00 0.00 -0.268 OA BRANCH 23 28 ATOM 28 N LIG 1 -9.554 1.067 -1.038 0.00 0.00 -0.331 N ATOM 29 H LIG 1 -9.617 0.111 -1.399 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -10.743 1.813 -1.539 0.00 0.00 +0.086 C ATOM 31 C LIG 1 -10.583 3.321 -1.267 0.00 0.00 +0.039 C ATOM 32 C LIG 1 -10.758 1.631 -3.076 0.00 0.00 +0.039 C BRANCH 30 33 ATOM 33 C LIG 1 -12.057 1.216 -1.001 0.00 0.00 +0.151 A ATOM 34 N LIG 1 -12.200 -0.130 -1.081 0.00 0.00 -0.238 NA ATOM 35 C LIG 1 -13.347 -0.648 -0.600 0.00 0.00 +0.114 A ATOM 36 C LIG 1 -14.350 0.112 -0.053 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -14.117 1.467 -0.019 0.00 0.00 +0.114 A ATOM 38 N LIG 1 -12.993 2.043 -0.487 0.00 0.00 -0.238 NA ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 39 ATOM 39 C LIG 1 2.625 -0.734 0.109 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 N LIG 1 2.938 0.672 0.416 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 3.903 0.811 1.531 0.00 0.00 +0.103 C ATOM 42 C LIG 1 5.357 0.362 1.230 0.00 0.00 +0.120 C ATOM 43 N LIG 1 5.877 0.960 -0.026 0.00 0.00 -0.327 N ATOM 44 C LIG 1 4.930 0.882 -1.161 0.00 0.00 +0.120 C ATOM 45 C LIG 1 3.520 1.365 -0.756 0.00 0.00 +0.103 C BRANCH 43 46 ATOM 46 C LIG 1 7.235 0.687 -0.282 0.00 0.00 +0.031 A ATOM 47 C LIG 1 8.202 0.990 0.698 0.00 0.00 +0.037 A ATOM 48 C LIG 1 9.530 0.702 0.440 0.00 0.00 +0.051 A ATOM 49 C LIG 1 10.720 0.890 1.267 0.00 0.00 +0.255 C ATOM 50 N LIG 1 11.777 0.394 0.553 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.389 -0.018 -0.693 0.00 0.00 +0.254 C ATOM 52 O LIG 1 12.065 -0.436 -1.613 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 10.715 1.387 2.377 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 9.940 0.150 -0.754 0.00 0.00 +0.050 A ATOM 55 C LIG 1 9.046 -0.136 -1.760 0.00 0.00 +0.015 A ATOM 56 C LIG 1 7.692 0.141 -1.513 0.00 0.00 +0.024 A BRANCH 50 57 ATOM 57 C LIG 1 13.157 0.525 0.997 0.00 0.00 +0.171 C ATOM 58 C LIG 1 13.790 1.754 0.332 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.145 2.681 -0.155 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 15.165 1.798 0.355 0.00 0.00 -0.255 N ATOM 61 H LIG 1 15.583 2.609 -0.083 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 16.030 0.778 0.661 0.00 0.00 +0.219 C ATOM 63 O LIG 1 17.239 0.897 0.484 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 15.422 -0.464 1.272 0.00 0.00 +0.098 C ATOM 65 C LIG 1 14.017 -0.709 0.742 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 4 39 TORSDOF 10