REMARK Name = BDB036218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.804 0.018 -1.308 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -0.852 1.063 -0.865 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.399 0.474 -0.173 0.00 0.00 +0.103 C ATOM 4 N LIG 1 1.134 -0.551 -0.947 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.236 -1.261 -1.889 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -1.226 -1.343 -1.399 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.548 -0.022 0.509 0.00 0.00 +0.126 A ATOM 8 N LIG 1 -5.489 0.027 -0.850 0.00 0.00 -0.245 NA ATOM 9 C LIG 1 -4.251 0.047 -1.412 0.00 0.00 +0.060 A ATOM 10 C LIG 1 -4.213 0.117 -2.913 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -3.055 0.017 -0.666 0.00 0.00 +0.051 A ATOM 12 C LIG 1 -3.176 -0.041 0.729 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.432 -0.059 1.329 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 -9.325 -0.106 0.558 0.00 0.00 +0.128 C ATOM 15 N LIG 1 -7.943 0.033 0.191 0.00 0.00 -0.313 N ATOM 16 H LIG 1 -7.660 0.001 -0.785 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -6.920 -0.045 1.113 0.00 0.00 +0.262 C ATOM 18 O LIG 1 -7.088 -0.135 2.324 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 2.304 -0.027 -1.662 0.00 0.00 +0.122 C BRANCH 19 20 ATOM 20 C LIG 1 3.465 0.273 -0.745 0.00 0.00 +0.004 A ATOM 21 C LIG 1 4.207 -0.768 -0.178 0.00 0.00 +0.153 A ATOM 22 F LIG 1 3.907 -2.044 -0.471 0.00 0.00 -0.203 F ATOM 23 C LIG 1 5.274 -0.504 0.681 0.00 0.00 +0.104 A ATOM 24 C LIG 1 5.629 0.812 0.992 0.00 0.00 +0.091 A ATOM 25 N LIG 1 6.697 1.118 1.852 0.00 0.00 -0.236 NA ATOM 26 C LIG 1 7.376 0.128 2.376 0.00 0.00 +0.209 A ATOM 27 C LIG 1 7.060 -1.326 2.093 0.00 0.00 +0.279 A ATOM 28 O LIG 1 7.714 -2.224 2.598 0.00 0.00 -0.266 OA ATOM 29 C LIG 1 4.898 1.857 0.424 0.00 0.00 +0.030 A ATOM 30 N LIG 1 6.007 -1.555 1.244 0.00 0.00 -0.317 N ATOM 31 H LIG 1 5.758 -2.515 1.030 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 3.826 1.594 -0.437 0.00 0.00 +0.010 A BRANCH 26 33 ATOM 33 C LIG 1 8.536 0.330 3.308 0.00 0.00 +0.439 C ATOM 34 F LIG 1 8.797 1.649 3.544 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.697 -0.192 2.825 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.331 -0.227 4.534 0.00 0.00 -0.164 F ENDBRANCH 26 33 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 5