REMARK Name = BDB023216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.116 2.186 0.392 0.00 0.00 +0.192 A ATOM 2 O LIG 1 -1.357 1.250 1.051 0.00 0.00 -0.450 OA ATOM 3 C LIG 1 -0.130 1.237 0.461 0.00 0.00 +0.140 A ATOM 4 C LIG 1 -0.085 2.155 -0.577 0.00 0.00 +0.056 A ATOM 5 C LIG 1 1.111 2.262 -1.294 0.00 0.00 +0.136 A ATOM 6 C LIG 1 2.207 1.460 -0.955 0.00 0.00 +0.062 A ATOM 7 C LIG 1 2.138 0.542 0.103 0.00 0.00 +0.036 A ATOM 8 F LIG 1 1.222 3.128 -2.311 0.00 0.00 -0.205 F ATOM 9 C LIG 1 0.939 0.421 0.830 0.00 0.00 +0.070 A ATOM 10 C LIG 1 -1.366 2.764 -0.616 0.00 0.00 +0.066 A ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -3.841 1.615 1.896 0.00 0.00 -0.179 N ATOM 12 H LIG 1 -3.197 0.889 2.200 0.00 0.00 +0.177 HD ATOM 13 C LIG 1 -3.487 2.403 0.799 0.00 0.00 +0.298 C ATOM 14 O LIG 1 -4.259 3.162 0.233 0.00 0.00 -0.265 OA BRANCH 11 15 ATOM 15 S LIG 1 -5.399 1.351 2.388 0.00 0.00 +0.078 S ATOM 16 O LIG 1 -5.361 0.223 3.295 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -5.947 2.619 2.822 0.00 0.00 -0.150 OA BRANCH 15 19 ATOM 18 C LIG 1 -5.752 -0.220 0.138 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -6.256 0.826 0.925 0.00 0.00 +0.150 A ATOM 20 C LIG 1 -7.449 1.479 0.584 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -8.153 1.085 -0.550 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -7.667 0.045 -1.338 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.474 -0.603 -0.999 0.00 0.00 +0.047 A BRANCH 18 24 ATOM 24 O LIG 1 -4.566 -0.783 0.520 0.00 0.00 -0.490 OA BRANCH 24 26 ATOM 25 C LIG 1 -2.837 -2.418 0.486 0.00 0.00 +0.048 C ATOM 26 C LIG 1 -4.115 -1.942 -0.181 0.00 0.00 +0.226 C ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 7 27 ATOM 27 N LIG 1 3.240 -0.284 0.442 0.00 0.00 -0.325 N ATOM 28 C LIG 1 4.618 -0.158 0.012 0.00 0.00 +0.092 C ATOM 29 C LIG 1 4.992 -0.995 1.251 0.00 0.00 +0.043 C ATOM 30 C LIG 1 3.619 -0.611 1.794 0.00 0.00 +0.107 C BRANCH 28 31 ATOM 31 C LIG 1 4.881 -0.814 -1.339 0.00 0.00 +0.130 C BRANCH 31 32 ATOM 32 N LIG 1 6.284 -0.634 -1.644 0.00 0.00 -0.279 N ATOM 33 H LIG 1 6.615 0.227 -2.057 0.00 0.00 +0.152 HD ATOM 34 C LIG 1 7.242 -1.551 -1.339 0.00 0.00 +0.400 C ATOM 35 O LIG 1 7.048 -2.630 -0.802 0.00 0.00 -0.226 OA BRANCH 34 36 ATOM 36 O LIG 1 8.448 -1.067 -1.720 0.00 0.00 -0.454 OA ATOM 37 C LIG 1 9.537 -1.951 -1.449 0.00 0.00 +0.282 C ENDBRANCH 34 36 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 7 27 TORSDOF 9