REMARK Name = BDB008500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.265 0.679 -0.858 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.164 1.923 -0.179 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.115 2.441 0.084 0.00 0.00 +0.053 A ATOM 4 N LIG 1 0.071 3.644 0.732 0.00 0.00 -0.339 N ATOM 5 H LIG 1 -0.656 4.265 1.052 0.00 0.00 +0.167 HD ATOM 6 C LIG 1 1.395 3.912 0.898 0.00 0.00 +0.139 A ATOM 7 N LIG 1 1.868 5.018 1.500 0.00 0.00 -0.237 NA ATOM 8 C LIG 1 3.220 5.057 1.541 0.00 0.00 +0.116 A ATOM 9 C LIG 1 4.082 4.085 1.040 0.00 0.00 -0.032 A ATOM 10 C LIG 1 3.521 2.967 0.409 0.00 0.00 +0.017 A ATOM 11 C LIG 1 5.566 4.258 1.117 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -1.318 1.797 -0.285 0.00 0.00 -0.014 A ATOM 13 C LIG 1 -2.672 2.398 -0.029 0.00 0.00 +0.046 C ATOM 14 C LIG 1 -1.168 0.545 -0.921 0.00 0.00 +0.042 A ATOM 15 C LIG 1 2.118 2.867 0.342 0.00 0.00 +0.027 A ATOM 16 C LIG 1 0.086 0.010 -1.221 0.00 0.00 +0.022 A ENDROOT BRANCH 1 19 ATOM 17 C LIG 1 4.510 -1.209 -0.539 0.00 0.00 +0.089 A ATOM 18 C LIG 1 3.261 -0.665 -0.222 0.00 0.00 +0.035 A ATOM 19 C LIG 1 2.572 0.105 -1.170 0.00 0.00 -0.015 A ATOM 20 C LIG 1 3.159 0.311 -2.429 0.00 0.00 +0.008 A ATOM 21 C LIG 1 4.414 -0.223 -2.733 0.00 0.00 +0.002 A ATOM 22 C LIG 1 5.098 -0.981 -1.786 0.00 0.00 +0.027 A BRANCH 17 23 ATOM 23 S LIG 1 5.383 -2.163 0.681 0.00 0.00 -0.003 S ATOM 24 O LIG 1 6.794 -2.098 0.349 0.00 0.00 -0.169 OA ATOM 25 O LIG 1 4.906 -1.736 1.983 0.00 0.00 -0.169 OA BRANCH 23 27 ATOM 26 C LIG 1 5.439 -4.815 1.332 0.00 0.00 +0.028 C ATOM 27 C LIG 1 4.804 -3.822 0.379 0.00 0.00 +0.168 C ENDBRANCH 23 27 ENDBRANCH 17 23 ENDBRANCH 1 19 BRANCH 14 28 ATOM 28 C LIG 1 -2.338 -0.272 -1.322 0.00 0.00 +0.245 C ATOM 29 N LIG 1 -3.138 -0.689 -0.282 0.00 0.00 -0.308 N ATOM 30 H LIG 1 -2.920 -0.376 0.656 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -2.514 -0.558 -2.498 0.00 0.00 -0.270 OA BRANCH 29 32 ATOM 32 C LIG 1 -4.382 -1.411 -0.512 0.00 0.00 +0.076 C ATOM 33 C LIG 1 -5.511 -0.447 -0.886 0.00 0.00 +0.037 C ATOM 34 C LIG 1 -6.838 -1.192 -1.027 0.00 0.00 +0.086 C ATOM 35 N LIG 1 -7.199 -1.997 0.147 0.00 0.00 -0.305 NA ATOM 36 C LIG 1 -7.652 -1.176 1.267 0.00 0.00 +0.104 C ATOM 37 C LIG 1 -6.117 -2.914 0.522 0.00 0.00 +0.086 C ATOM 38 C LIG 1 -4.764 -2.231 0.721 0.00 0.00 +0.037 C ENDBRANCH 29 32 ENDBRANCH 14 28 TORSDOF 5