REMARK Name = BDB037934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.536 1.754 0.683 0.00 0.00 +0.059 C ATOM 2 C LIG 1 -2.417 2.617 1.952 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -1.274 2.102 2.833 0.00 0.00 +0.086 C ATOM 4 N LIG 1 0.016 2.087 2.118 0.00 0.00 -0.302 NA ATOM 5 C LIG 1 -0.071 1.283 0.888 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -1.183 1.779 -0.044 0.00 0.00 +0.034 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -3.723 2.102 -0.143 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 -3.627 3.460 -0.704 0.00 0.00 +0.105 C BRANCH 7 12 ATOM 9 N LIG 1 -5.913 -1.135 -1.837 0.00 0.00 -0.299 N ATOM 10 C LIG 1 -4.461 -1.284 -1.879 0.00 0.00 +0.109 C ATOM 11 C LIG 1 -3.818 -0.369 -0.842 0.00 0.00 +0.038 C ATOM 12 C LIG 1 -4.050 1.115 -1.217 0.00 0.00 +0.060 C ATOM 13 C LIG 1 -5.499 1.297 -1.755 0.00 0.00 +0.038 C ATOM 14 C LIG 1 -6.445 0.154 -1.389 0.00 0.00 +0.109 C BRANCH 9 20 ATOM 15 C LIG 1 -8.753 -3.142 -0.912 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -8.175 -4.389 -0.707 0.00 0.00 +0.099 A ATOM 17 CL LIG 1 -9.071 -5.781 -0.235 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -6.826 -4.476 -0.931 0.00 0.00 +0.137 A ATOM 19 N LIG 1 -6.071 -3.431 -1.314 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -6.672 -2.237 -1.455 0.00 0.00 +0.220 A ATOM 21 N LIG 1 -7.995 -2.079 -1.262 0.00 0.00 -0.198 NA BRANCH 15 22 ATOM 22 N LIG 1 -10.152 -3.002 -0.700 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -10.618 -3.887 -0.885 0.00 0.00 +0.154 HD BRANCH 22 32 ATOM 24 C LIG 1 -15.647 -0.384 -1.309 0.00 0.00 +0.186 A ATOM 25 C LIG 1 -15.182 1.055 -1.321 0.00 0.00 +0.293 A ATOM 26 O LIG 1 -16.025 1.951 -1.393 0.00 0.00 -0.264 OA ATOM 27 N LIG 1 -13.814 1.304 -1.233 0.00 0.00 -0.308 N ATOM 28 C LIG 1 -13.364 2.687 -1.272 0.00 0.00 +0.152 C ATOM 29 C LIG 1 -12.862 0.252 -1.094 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -13.310 -1.072 -1.072 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -12.392 -2.129 -0.944 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -11.010 -1.898 -0.857 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -10.581 -0.572 -0.844 0.00 0.00 +0.025 A ATOM 34 C LIG 1 -11.489 0.491 -0.969 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -14.738 -1.365 -1.182 0.00 0.00 +0.061 A BRANCH 24 36 ATOM 36 O LIG 1 -17.017 -0.556 -1.420 0.00 0.00 -0.477 OA BRANCH 36 37 ATOM 37 C LIG 1 -17.569 -1.862 -1.338 0.00 0.00 +0.324 C BRANCH 37 41 ATOM 38 C LIG 1 -17.767 -1.854 2.455 0.00 0.00 +0.128 C ATOM 39 N LIG 1 -17.842 -1.513 1.060 0.00 0.00 -0.316 N ATOM 40 H LIG 1 -17.774 -0.533 0.797 0.00 0.00 +0.148 HD ATOM 41 C LIG 1 -17.565 -2.443 0.078 0.00 0.00 +0.250 C ATOM 42 O LIG 1 -17.359 -3.634 0.300 0.00 0.00 -0.272 OA ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 22 32 ENDBRANCH 15 22 ENDBRANCH 9 20 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 4 43 ATOM 43 C LIG 1 1.072 1.597 3.028 0.00 0.00 +0.088 C BRANCH 43 44 ATOM 44 C LIG 1 2.510 1.664 2.479 0.00 0.00 +0.006 C ATOM 45 C LIG 1 2.913 3.071 2.010 0.00 0.00 +0.024 C ATOM 46 C LIG 1 4.318 3.055 1.386 0.00 0.00 +0.105 C ATOM 47 N LIG 1 5.198 2.096 2.069 0.00 0.00 -0.330 N ATOM 48 C LIG 1 4.872 1.838 3.469 0.00 0.00 +0.105 C ATOM 49 C LIG 1 3.506 1.149 3.546 0.00 0.00 +0.024 C BRANCH 47 50 ATOM 50 C LIG 1 6.450 1.783 1.554 0.00 0.00 +0.030 A ATOM 51 C LIG 1 7.045 2.526 0.520 0.00 0.00 +0.024 A ATOM 52 C LIG 1 8.301 2.194 -0.012 0.00 0.00 +0.018 A ATOM 53 C LIG 1 8.995 1.090 0.471 0.00 0.00 +0.025 A ATOM 54 C LIG 1 8.428 0.322 1.482 0.00 0.00 +0.018 A ATOM 55 C LIG 1 7.174 0.666 2.006 0.00 0.00 +0.024 A BRANCH 53 56 ATOM 56 C LIG 1 10.262 0.729 -0.085 0.00 0.00 -0.061 C ATOM 57 C LIG 1 11.310 0.404 -0.574 0.00 0.00 -0.061 C BRANCH 57 58 ATOM 58 C LIG 1 12.538 -0.004 -1.184 0.00 0.00 +0.026 A ATOM 59 C LIG 1 13.679 -0.213 -0.395 0.00 0.00 +0.022 A ATOM 60 C LIG 1 14.844 -0.623 -1.023 0.00 0.00 -0.017 A ATOM 61 C LIG 1 16.183 -0.940 -0.445 0.00 0.00 +0.144 C ATOM 62 N LIG 1 16.981 -1.234 -1.630 0.00 0.00 -0.282 N ATOM 63 C LIG 1 16.213 -1.248 -2.785 0.00 0.00 +0.248 C ATOM 64 O LIG 1 16.558 -1.555 -3.909 0.00 0.00 -0.270 OA ATOM 65 C LIG 1 14.865 -0.816 -2.404 0.00 0.00 +0.042 A ATOM 66 C LIG 1 13.756 -0.622 -3.204 0.00 0.00 +0.014 A ATOM 67 C LIG 1 12.578 -0.208 -2.579 0.00 0.00 +0.017 A BRANCH 62 68 ATOM 68 C LIG 1 18.302 -1.847 -1.581 0.00 0.00 +0.163 C ATOM 69 C LIG 1 18.256 -3.302 -1.084 0.00 0.00 +0.240 C ATOM 70 O LIG 1 17.226 -3.952 -0.924 0.00 0.00 -0.273 OA ATOM 71 N LIG 1 19.483 -3.860 -0.802 0.00 0.00 -0.255 N ATOM 72 H LIG 1 19.445 -4.813 -0.464 0.00 0.00 +0.158 HD ATOM 73 C LIG 1 20.609 -3.169 -0.435 0.00 0.00 +0.219 C ATOM 74 O LIG 1 21.528 -3.728 0.157 0.00 0.00 -0.275 OA ATOM 75 C LIG 1 20.662 -1.707 -0.816 0.00 0.00 +0.098 C ATOM 76 C LIG 1 19.286 -1.062 -0.719 0.00 0.00 +0.041 C ENDBRANCH 62 68 ENDBRANCH 57 58 ENDBRANCH 53 56 ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 4 43 TORSDOF 14