REMARK Name = BDB030476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.407 -1.355 -1.128 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.118 -2.454 -0.450 0.00 0.00 +0.256 A ATOM 3 O LIG 1 0.352 -3.587 -0.533 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -1.324 -2.199 0.406 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -1.771 -3.379 1.222 0.00 0.00 +0.051 C ATOM 6 C LIG 1 -1.908 -0.979 0.425 0.00 0.00 +0.053 A ATOM 7 C LIG 1 -1.302 0.107 -0.352 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -0.186 -0.106 -1.067 0.00 0.00 +0.104 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.875 1.492 -0.317 0.00 0.00 +0.270 C ATOM 10 N LIG 1 -1.949 2.105 -1.552 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -1.991 1.520 -2.378 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -2.289 1.967 0.738 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -2.836 3.211 -1.590 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 -2.067 4.409 -1.509 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -3.030 -0.683 1.197 0.00 0.00 -0.311 N ATOM 16 H LIG 1 -3.017 0.291 1.540 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.369 -0.986 0.814 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -5.426 -0.396 1.530 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -5.149 0.486 2.504 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -6.760 -0.686 1.258 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -7.060 -1.605 0.259 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -9.041 -2.058 -0.168 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -6.036 -2.230 -0.453 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -4.697 -1.928 -0.169 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 1.611 -1.552 -1.939 0.00 0.00 +0.163 C BRANCH 25 29 ATOM 26 C LIG 1 4.351 -0.050 0.221 0.00 0.00 +0.175 A ATOM 27 C LIG 1 3.234 -0.793 -0.150 0.00 0.00 +0.169 A ATOM 28 F LIG 1 2.587 -1.525 0.769 0.00 0.00 -0.201 F ATOM 29 C LIG 1 2.806 -0.758 -1.475 0.00 0.00 +0.012 A ATOM 30 C LIG 1 3.553 0.007 -2.381 0.00 0.00 +0.028 A ATOM 31 C LIG 1 4.662 0.708 -1.920 0.00 0.00 +0.113 A ATOM 32 N LIG 1 5.076 0.704 -0.634 0.00 0.00 -0.236 NA BRANCH 26 33 ATOM 33 N LIG 1 4.769 -0.011 1.580 0.00 0.00 -0.187 N ATOM 34 H LIG 1 4.280 -0.713 2.138 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 4.503 1.475 2.311 0.00 0.00 +0.110 S ATOM 36 O LIG 1 3.255 2.010 1.821 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 4.753 1.295 3.720 0.00 0.00 -0.138 OA BRANCH 35 39 ATOM 38 C LIG 1 7.111 2.012 2.063 0.00 0.00 +0.129 C ATOM 39 N LIG 1 5.753 2.368 1.644 0.00 0.00 -0.180 NA ATOM 40 H LIG 1 5.631 2.370 0.628 0.00 0.00 +0.149 HD ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 9