REMARK Name = BDB019520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.018 2.394 -1.278 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -1.185 1.299 -1.123 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -2.027 0.186 -0.954 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -1.433 -1.087 -0.787 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -0.034 -1.210 -0.744 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.805 -0.103 -0.909 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -3.371 0.672 -0.955 0.00 0.00 +0.030 A ATOM 8 C LIG 1 0.220 1.161 -1.115 0.00 0.00 +0.036 A ATOM 9 C LIG 1 -3.333 2.033 -1.136 0.00 0.00 +0.113 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 2.267 -0.257 -0.869 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.078 0.548 -0.074 0.00 0.00 +0.121 A ATOM 12 N LIG 1 4.429 0.454 0.011 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 5.061 -0.494 -0.713 0.00 0.00 +0.121 A ATOM 14 C LIG 1 4.327 -1.331 -1.553 0.00 0.00 +0.044 A ATOM 15 C LIG 1 2.935 -1.218 -1.627 0.00 0.00 +0.013 A BRANCH 13 16 ATOM 16 N LIG 1 6.447 -0.587 -0.642 0.00 0.00 -0.313 N ATOM 17 C LIG 1 7.119 0.444 0.167 0.00 0.00 +0.122 C ATOM 18 C LIG 1 8.650 0.291 0.028 0.00 0.00 +0.103 C ATOM 19 N LIG 1 9.178 -1.007 0.510 0.00 0.00 -0.302 NA ATOM 20 C LIG 1 10.360 -1.397 -0.253 0.00 0.00 +0.105 C ATOM 21 C LIG 1 8.136 -2.054 0.487 0.00 0.00 +0.103 C ATOM 22 C LIG 1 7.066 -1.924 -0.623 0.00 0.00 +0.122 C ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 4 23 ATOM 23 C LIG 1 -2.236 -2.318 -0.610 0.00 0.00 +0.245 C ATOM 24 N LIG 1 -3.314 -2.462 -1.448 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -3.530 -1.751 -2.138 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.895 -3.154 0.219 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -4.237 -3.570 -1.351 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 C LIG 1 -5.436 -3.142 -0.557 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.389 -2.251 -1.299 0.00 0.00 +0.254 A ATOM 30 O LIG 1 -6.154 -1.851 -2.436 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 -7.532 -1.881 -0.636 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -8.162 -1.284 -1.158 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -7.834 -2.244 0.652 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -9.121 -1.734 1.222 0.00 0.00 +0.063 C ATOM 35 C LIG 1 -6.976 -3.023 1.326 0.00 0.00 +0.024 A ATOM 36 C LIG 1 -5.742 -3.496 0.712 0.00 0.00 -0.039 A ATOM 37 C LIG 1 -4.898 -4.363 1.605 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 38 ATOM 38 S LIG 1 -1.540 4.036 -1.299 0.00 0.00 +0.061 S ATOM 39 O LIG 1 -2.635 4.727 -1.955 0.00 0.00 -0.152 OA ATOM 40 O LIG 1 -0.201 4.070 -1.851 0.00 0.00 -0.152 OA BRANCH 38 41 ATOM 41 C LIG 1 -1.435 4.635 0.420 0.00 0.00 +0.112 C ATOM 42 C LIG 1 -1.652 6.126 0.549 0.00 0.00 +0.034 C ATOM 43 C LIG 1 -2.729 5.164 0.992 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 44 C LIG 1 -0.429 3.873 1.226 0.00 0.00 +0.058 C BRANCH 44 46 ATOM 45 C LIG 1 -0.495 3.632 3.732 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -0.182 4.338 2.638 0.00 0.00 -0.032 C ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 9