REMARK Name = BDB050926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.521 -0.363 0.086 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.593 0.565 -0.511 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.755 -0.069 -0.874 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.784 -1.083 -0.912 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.418 1.777 -0.627 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.878 0.608 -1.508 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.610 0.941 -2.995 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.534 -0.207 -4.029 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.306 -1.112 -3.838 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.161 -2.150 -4.950 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.161 -1.511 -6.333 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.399 -0.649 -6.538 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.524 0.407 -5.445 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -5.179 -0.198 -1.271 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 -4.943 -1.575 -1.602 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -5.830 -1.993 -1.638 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.606 -0.122 0.200 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 -6.976 -0.732 0.407 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -7.433 -0.615 1.706 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -6.737 -0.422 2.417 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -7.608 -1.281 -0.490 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.641 -1.302 2.120 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 -9.230 -0.712 3.395 0.00 0.00 +0.040 C BRANCH 23 24 ATOM 24 C LIG 1 -9.787 0.693 3.170 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 -10.357 1.244 4.385 0.00 0.00 -0.337 N ATOM 26 C LIG 1 -11.682 1.273 4.710 0.00 0.00 +0.199 A ATOM 27 N LIG 1 -11.874 1.835 5.882 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 -10.624 2.187 6.325 0.00 0.00 +0.130 A ATOM 29 C LIG 1 -9.664 1.834 5.405 0.00 0.00 +0.106 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 0.709 0.398 0.251 0.00 0.00 -0.302 N ATOM 31 H LIG 1 0.625 1.406 0.160 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 1.942 -0.205 0.223 0.00 0.00 +0.234 C ATOM 33 O LIG 1 2.080 -1.430 0.201 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 3.151 0.750 0.266 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 4.354 -0.075 0.367 0.00 0.00 -0.304 N ATOM 36 H LIG 1 4.221 -1.071 0.202 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.511 0.385 0.944 0.00 0.00 +0.214 C ATOM 38 O LIG 1 5.664 1.549 1.291 0.00 0.00 -0.276 OA BRANCH 37 39 ATOM 39 C LIG 1 6.577 -0.685 1.067 0.00 0.00 +0.097 C BRANCH 39 40 ATOM 40 C LIG 1 7.810 -0.253 1.859 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 8.653 0.801 1.132 0.00 0.00 +0.114 C BRANCH 41 42 ATOM 42 N LIG 1 10.014 0.899 1.681 0.00 0.00 -0.268 N ATOM 43 C LIG 1 11.010 -0.076 1.318 0.00 0.00 +0.068 A ATOM 44 C LIG 1 12.200 -0.235 2.045 0.00 0.00 +0.033 A ATOM 45 C LIG 1 13.123 -1.224 1.689 0.00 0.00 +0.036 A ATOM 46 C LIG 1 12.842 -2.034 0.606 0.00 0.00 +0.112 A ATOM 47 N LIG 1 11.719 -1.924 -0.124 0.00 0.00 -0.261 NA ATOM 48 S LIG 1 12.583 0.737 3.487 0.00 0.00 -0.114 S ATOM 49 C LIG 1 11.667 2.205 3.013 0.00 0.00 +0.170 C ATOM 50 C LIG 1 10.837 -0.962 0.250 0.00 0.00 +0.135 A ATOM 51 C LIG 1 10.236 1.888 2.647 0.00 0.00 +0.230 C ATOM 52 O LIG 1 9.328 2.580 3.116 0.00 0.00 -0.274 OA ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 53 ATOM 53 C LIG 1 3.191 1.737 -0.915 0.00 0.00 +0.067 C BRANCH 53 54 ATOM 54 C LIG 1 3.091 1.103 -2.286 0.00 0.00 -0.045 A ATOM 55 C LIG 1 1.874 1.099 -2.984 0.00 0.00 +0.004 A ATOM 56 C LIG 1 1.780 0.501 -4.242 0.00 0.00 +0.000 A ATOM 57 C LIG 1 2.900 -0.096 -4.817 0.00 0.00 +0.000 A ATOM 58 C LIG 1 4.116 -0.090 -4.137 0.00 0.00 +0.000 A ATOM 59 C LIG 1 4.213 0.508 -2.879 0.00 0.00 +0.004 A ENDBRANCH 53 54 ENDBRANCH 34 53 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 60 ATOM 60 C LIG 1 -0.985 -1.051 1.382 0.00 0.00 +0.034 C BRANCH 60 62 ATOM 61 C LIG 1 -2.172 -1.014 3.596 0.00 0.00 +0.007 C ATOM 62 C LIG 1 -1.614 -0.144 2.465 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -0.633 0.876 3.043 0.00 0.00 +0.007 C ENDBRANCH 60 62 ENDBRANCH 1 60 TORSDOF 23