REMARK Name = BDB004752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.048 -1.926 -0.732 0.00 0.00 +0.116 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 2.279 -1.199 1.027 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.160 -1.120 0.185 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.154 -2.109 0.190 0.00 0.00 -0.024 A ATOM 5 C LIG 1 0.290 -3.182 1.078 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.400 -3.268 1.919 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.388 -2.282 1.895 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 4.418 -0.045 1.630 0.00 0.00 +0.248 C ATOM 9 N LIG 1 3.222 -0.152 0.944 0.00 0.00 -0.281 N ATOM 10 H LIG 1 3.016 0.560 0.255 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 4.906 -0.869 2.393 0.00 0.00 -0.270 OA BRANCH 8 16 ATOM 12 C LIG 1 6.734 3.508 0.895 0.00 0.00 +0.155 A ATOM 13 C LIG 1 5.335 3.558 0.894 0.00 0.00 +0.165 A ATOM 14 F LIG 1 4.704 4.721 0.666 0.00 0.00 -0.202 F ATOM 15 C LIG 1 4.559 2.425 1.130 0.00 0.00 +0.055 A ATOM 16 C LIG 1 5.189 1.202 1.365 0.00 0.00 +0.040 A ATOM 17 C LIG 1 6.589 1.140 1.387 0.00 0.00 +0.017 A ATOM 18 C LIG 1 7.359 2.286 1.149 0.00 0.00 +0.049 A BRANCH 12 20 ATOM 19 C LIG 1 8.792 4.686 0.673 0.00 0.00 +0.277 C ATOM 20 O LIG 1 7.371 4.693 0.646 0.00 0.00 -0.492 OA ENDBRANCH 12 20 ENDBRANCH 8 16 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 -1.870 -0.872 -0.132 0.00 0.00 -0.320 N ATOM 22 H LIG 1 -2.048 -1.019 0.854 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.782 -0.115 -0.840 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -3.743 0.805 -0.148 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -3.620 1.098 1.159 0.00 0.00 -0.013 C ATOM 26 C LIG 1 -4.582 2.015 1.854 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -5.919 2.169 1.119 0.00 0.00 +0.046 C ATOM 28 C LIG 1 -5.817 2.045 -0.384 0.00 0.00 +0.040 C ATOM 29 C LIG 1 -4.784 1.399 -0.971 0.00 0.00 +0.084 A ATOM 30 N LIG 1 -4.657 1.275 -2.332 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -3.723 0.527 -2.826 0.00 0.00 +0.223 A ATOM 32 N LIG 1 -2.806 -0.210 -2.137 0.00 0.00 -0.220 NA BRANCH 28 33 ATOM 33 C LIG 1 -6.959 2.671 -1.117 0.00 0.00 +0.240 C ATOM 34 O LIG 1 -8.010 2.957 -0.553 0.00 0.00 -0.271 OA ATOM 35 N LIG 1 -6.777 2.944 -2.431 0.00 0.00 -0.326 N ATOM 36 H LIG 1 -7.571 3.261 -2.967 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -5.979 2.541 -2.913 0.00 0.00 +0.145 HD ENDBRANCH 28 33 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 38 ATOM 38 C LIG 1 -1.932 -3.190 -1.004 0.00 0.00 +0.110 C BRANCH 38 39 ATOM 39 N LIG 1 -1.250 -4.384 -1.555 0.00 0.00 -0.306 NA ATOM 40 C LIG 1 -2.189 -5.506 -1.634 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -0.679 -4.120 -2.877 0.00 0.00 +0.104 C ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 9