REMARK Name = BDB038641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.697 -0.311 0.683 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.313 -0.500 0.605 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.455 0.450 1.140 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.921 1.573 1.734 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.258 1.783 1.808 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.160 0.847 1.310 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.057 0.301 1.098 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.673 -0.787 0.636 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.311 -1.860 0.190 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.089 -0.440 0.806 0.00 0.00 +0.045 A ATOM 11 C LIG 1 2.159 0.823 1.367 0.00 0.00 +0.001 A ATOM 12 C LIG 1 3.394 1.353 1.619 0.00 0.00 +0.117 A ATOM 13 N LIG 1 4.531 0.674 1.338 0.00 0.00 -0.258 NA ATOM 14 C LIG 1 4.429 -0.579 0.790 0.00 0.00 +0.056 A ATOM 15 C LIG 1 3.209 -1.177 0.495 0.00 0.00 +0.038 A ATOM 16 C LIG 1 0.797 1.370 1.591 0.00 0.00 +0.152 C BRANCH 14 17 ATOM 17 C LIG 1 5.724 -1.296 0.457 0.00 0.00 +0.136 C BRANCH 17 18 ATOM 18 N LIG 1 6.072 -1.133 -0.957 0.00 0.00 -0.310 NA ATOM 19 H LIG 1 6.173 -0.136 -1.151 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.291 -1.849 -1.337 0.00 0.00 +0.084 C BRANCH 20 21 ATOM 21 C LIG 1 8.554 -1.223 -0.759 0.00 0.00 +0.003 C ATOM 22 C LIG 1 9.891 -1.734 -1.363 0.00 0.00 +0.005 C ATOM 23 C LIG 1 10.428 -0.297 -1.206 0.00 0.00 +0.001 C ATOM 24 C LIG 1 8.964 0.181 -1.281 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 26 ATOM 25 C LIG 1 -5.539 -1.032 -0.918 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -4.627 -1.314 0.127 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -4.605 -2.620 0.659 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -5.451 -3.621 0.175 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -6.338 -3.340 -0.862 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -6.378 -2.053 -1.407 0.00 0.00 +0.031 A BRANCH 25 33 ATOM 31 C LIG 1 -7.980 0.902 -0.914 0.00 0.00 +0.152 C ATOM 32 N LIG 1 -6.708 1.119 -1.549 0.00 0.00 -0.317 N ATOM 33 C LIG 1 -5.612 0.288 -1.546 0.00 0.00 +0.164 A ATOM 34 N LIG 1 -4.638 0.899 -2.195 0.00 0.00 -0.129 NA ATOM 35 N LIG 1 -5.100 2.119 -2.633 0.00 0.00 -0.138 NA ATOM 36 C LIG 1 -6.344 2.235 -2.238 0.00 0.00 +0.225 A ENDBRANCH 25 33 BRANCH 29 37 ATOM 37 C LIG 1 -7.206 -4.362 -1.369 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -7.926 -5.177 -1.774 0.00 0.00 -0.191 NA ENDBRANCH 29 37 ENDBRANCH 1 26 BRANCH 5 39 ATOM 39 C LIG 1 -3.752 3.052 2.462 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -3.116 4.378 2.111 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.507 4.076 1.643 0.00 0.00 +0.010 C ENDBRANCH 5 39 TORSDOF 9