REMARK Name = BDB007898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.389 -1.820 0.175 0.00 0.00 -0.010 A ATOM 2 C LIG 1 0.933 -1.132 1.307 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.234 -0.368 1.252 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.967 -0.279 0.063 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.507 -0.957 -1.073 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.663 -1.718 -1.018 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.666 -2.620 0.235 0.00 0.00 +0.268 C BRANCH 7 8 ATOM 8 O LIG 1 3.758 -1.698 0.207 0.00 0.00 -0.456 OA BRANCH 8 9 ATOM 9 C LIG 1 4.973 -2.293 0.250 0.00 0.00 +0.340 C ATOM 10 O LIG 1 5.178 -3.495 0.295 0.00 0.00 -0.245 OA BRANCH 9 14 ATOM 11 C LIG 1 8.164 0.573 0.196 0.00 0.00 +0.156 A ATOM 12 C LIG 1 6.844 1.024 0.198 0.00 0.00 +0.049 A ATOM 13 C LIG 1 5.790 0.106 0.207 0.00 0.00 +0.018 A ATOM 14 C LIG 1 6.056 -1.270 0.233 0.00 0.00 +0.059 A ATOM 15 C LIG 1 7.386 -1.712 0.259 0.00 0.00 +0.018 A ATOM 16 C LIG 1 8.438 -0.792 0.251 0.00 0.00 +0.049 A BRANCH 11 17 ATOM 17 O LIG 1 9.151 1.520 0.225 0.00 0.00 -0.346 OA BRANCH 17 19 ATOM 18 C LIG 1 9.241 2.191 -2.278 0.00 0.00 +0.242 C ATOM 19 S LIG 1 10.282 1.608 -0.956 0.00 0.00 +0.118 S ATOM 20 O LIG 1 11.199 2.679 -0.618 0.00 0.00 -0.137 OA ATOM 21 O LIG 1 10.772 0.289 -1.302 0.00 0.00 -0.137 OA ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -2.257 0.512 0.011 0.00 0.00 +0.060 C BRANCH 22 23 ATOM 23 C LIG 1 -3.492 -0.394 0.115 0.00 0.00 +0.159 C BRANCH 23 24 ATOM 24 C LIG 1 -3.664 -0.887 1.551 0.00 0.00 +0.318 C ATOM 25 O LIG 1 -4.333 -0.346 2.419 0.00 0.00 -0.250 OA BRANCH 24 26 ATOM 26 O LIG 1 -2.978 -2.029 1.812 0.00 0.00 -0.480 OA ATOM 27 H LIG 1 -2.386 -2.328 1.093 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 S LIG 1 -4.967 0.545 -0.469 0.00 0.00 -0.145 S BRANCH 28 29 ATOM 29 C LIG 1 -6.272 -0.706 -0.188 0.00 0.00 +0.074 C BRANCH 29 30 ATOM 30 C LIG 1 -7.618 -0.285 -0.790 0.00 0.00 +0.046 C BRANCH 30 31 ATOM 31 C LIG 1 -8.281 0.883 -0.096 0.00 0.00 -0.046 A ATOM 32 C LIG 1 -8.382 2.126 -0.740 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -8.993 3.206 -0.100 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -9.502 3.043 1.182 0.00 0.00 +0.123 A ATOM 35 F LIG 1 -10.087 4.081 1.795 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -9.412 1.822 1.838 0.00 0.00 +0.038 A ATOM 37 C LIG 1 -8.803 0.741 1.199 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 14