REMARK Name = BDB038013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.992 -1.925 2.178 0.00 0.00 -0.300 N ATOM 2 C LIG 1 3.112 -1.488 0.786 0.00 0.00 +0.108 C ATOM 3 C LIG 1 2.143 -0.340 0.503 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.701 -0.712 0.878 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.664 -1.148 2.350 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.644 -2.289 2.624 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 6.154 -3.654 2.306 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.949 -4.580 3.317 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 7.144 -5.707 3.824 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.709 -4.565 3.902 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.723 -3.718 3.543 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.979 -2.844 2.557 0.00 0.00 +0.220 A ATOM 13 N LIG 1 5.173 -2.800 1.940 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 7.425 -3.582 1.676 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.791 -4.516 1.519 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 10.467 -0.162 -2.983 0.00 0.00 +0.152 C ATOM 17 N LIG 1 9.448 0.222 -2.016 0.00 0.00 -0.311 N ATOM 18 C LIG 1 8.963 -0.745 -1.090 0.00 0.00 +0.052 A ATOM 19 C LIG 1 7.978 -0.369 -0.175 0.00 0.00 +0.001 A ATOM 20 C LIG 1 7.467 -1.302 0.742 0.00 0.00 +0.033 A ATOM 21 C LIG 1 7.904 -2.629 0.756 0.00 0.00 +0.033 A ATOM 22 C LIG 1 8.918 -2.987 -0.139 0.00 0.00 +0.025 A ATOM 23 C LIG 1 7.479 1.001 -0.167 0.00 0.00 +0.024 A ATOM 24 C LIG 1 7.911 1.935 -1.033 0.00 0.00 +0.052 A ATOM 25 C LIG 1 9.436 -2.063 -1.056 0.00 0.00 +0.028 A ATOM 26 C LIG 1 8.963 1.530 -2.050 0.00 0.00 +0.259 A ATOM 27 O LIG 1 9.363 2.350 -2.878 0.00 0.00 -0.267 OA BRANCH 24 28 ATOM 28 C LIG 1 7.409 3.283 -1.021 0.00 0.00 +0.046 A ATOM 29 C LIG 1 6.239 3.723 -0.446 0.00 0.00 +0.238 A ATOM 30 O LIG 1 6.102 5.059 -0.632 0.00 0.00 -0.362 OA ATOM 31 N LIG 1 7.189 5.535 -1.341 0.00 0.00 -0.086 NA ATOM 32 C LIG 1 7.957 4.465 -1.569 0.00 0.00 +0.165 A ENDBRANCH 24 28 ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 -0.239 0.482 0.604 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -1.646 0.221 0.948 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 -2.313 -0.730 0.026 0.00 0.00 +0.103 C ATOM 36 C LIG 1 -2.616 -0.182 -1.392 0.00 0.00 +0.120 C ATOM 37 N LIG 1 -3.386 1.084 -1.323 0.00 0.00 -0.327 N ATOM 38 C LIG 1 -2.756 2.077 -0.426 0.00 0.00 +0.120 C ATOM 39 C LIG 1 -2.436 1.479 0.967 0.00 0.00 +0.103 C BRANCH 37 40 ATOM 40 C LIG 1 -4.777 0.973 -1.400 0.00 0.00 +0.031 A ATOM 41 C LIG 1 -5.648 1.558 -0.467 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -7.013 1.401 -0.641 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -8.127 1.885 0.169 0.00 0.00 +0.255 C ATOM 44 N LIG 1 -9.276 1.473 -0.453 0.00 0.00 -0.222 N ATOM 45 C LIG 1 -8.999 0.732 -1.567 0.00 0.00 +0.254 C ATOM 46 O LIG 1 -9.766 0.161 -2.317 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 -7.998 2.538 1.187 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 -7.545 0.703 -1.703 0.00 0.00 +0.050 A ATOM 49 C LIG 1 -6.743 0.124 -2.657 0.00 0.00 +0.015 A ATOM 50 C LIG 1 -5.359 0.275 -2.498 0.00 0.00 +0.024 A BRANCH 44 51 ATOM 51 C LIG 1 -10.603 1.679 0.113 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -11.105 0.352 0.688 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -10.383 -0.437 1.295 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -12.437 0.083 0.513 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -12.758 -0.769 0.954 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -13.137 0.385 -0.625 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -14.164 -0.226 -0.909 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -12.536 1.419 -1.544 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -11.602 2.371 -0.815 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8