REMARK Name = BDB061662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.111 0.881 1.394 0.00 0.00 +0.169 C ATOM 2 N LIG 1 -1.462 -0.103 0.515 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.450 -0.132 0.589 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.089 -1.296 0.204 0.00 0.00 +0.237 C ATOM 5 O LIG 1 -3.295 -1.456 0.370 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -1.197 -2.342 -0.498 0.00 0.00 +0.197 C ATOM 7 C LIG 1 -1.010 -1.973 -1.974 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -2.268 -1.654 -2.583 0.00 0.00 -0.459 OA ATOM 9 C LIG 1 -2.231 -0.602 -3.430 0.00 0.00 +0.340 C ATOM 10 O LIG 1 -1.246 -0.052 -3.890 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 -3.600 -0.101 -3.611 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -4.019 1.071 -2.952 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -5.306 1.553 -3.241 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -6.152 0.867 -4.119 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.722 -0.303 -4.741 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.107 1.812 -1.996 0.00 0.00 +0.105 C ATOM 17 S LIG 1 -3.886 2.152 -0.380 0.00 0.00 -0.154 S ATOM 18 C LIG 1 -4.443 -0.792 -4.489 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -2.401 2.212 0.686 0.00 0.00 +0.101 C ENDROOT BRANCH 1 22 ATOM 20 C LIG 1 -2.973 1.677 4.126 0.00 0.00 +0.131 C ATOM 21 N LIG 1 -1.570 1.696 3.730 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -1.107 1.140 2.540 0.00 0.00 +0.236 C ATOM 23 O LIG 1 0.093 0.895 2.360 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -0.612 1.839 4.815 0.00 0.00 +0.131 C ENDBRANCH 1 22 BRANCH 6 25 ATOM 25 N LIG 1 0.103 -2.407 0.176 0.00 0.00 -0.300 N ATOM 26 H LIG 1 0.851 -1.778 -0.088 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 0.323 -3.183 1.288 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -0.541 -3.910 1.772 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 1.717 -3.022 1.930 0.00 0.00 +0.162 C ATOM 30 N LIG 1 2.607 -2.111 1.191 0.00 0.00 -0.285 N ATOM 31 C LIG 1 3.251 -2.526 0.028 0.00 0.00 +0.266 C ATOM 32 O LIG 1 3.131 -3.669 -0.409 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 3.049 -1.010 2.039 0.00 0.00 +0.109 C ATOM 34 C LIG 1 2.804 -1.509 3.452 0.00 0.00 +0.021 C ATOM 35 C LIG 1 1.556 -2.367 3.307 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 4.053 -1.530 -0.754 0.00 0.00 +0.128 A ATOM 37 N LIG 1 3.717 -0.220 -0.616 0.00 0.00 -0.225 NA ATOM 38 C LIG 1 4.412 0.694 -1.343 0.00 0.00 +0.139 A ATOM 39 C LIG 1 5.435 0.326 -2.213 0.00 0.00 +0.047 A ATOM 40 C LIG 1 5.741 -1.027 -2.355 0.00 0.00 +0.006 A ATOM 41 C LIG 1 5.038 -1.974 -1.621 0.00 0.00 +0.033 A BRANCH 38 42 ATOM 42 N LIG 1 4.059 2.061 -1.171 0.00 0.00 -0.290 N ATOM 43 C LIG 1 4.611 3.172 -1.763 0.00 0.00 +0.205 A ATOM 44 N LIG 1 4.046 4.289 -1.361 0.00 0.00 -0.244 NA ATOM 45 C LIG 1 3.068 3.897 -0.492 0.00 0.00 +0.130 A ATOM 46 C LIG 1 3.059 2.533 -0.349 0.00 0.00 +0.114 A ENDBRANCH 38 42 ENDBRANCH 31 36 ENDBRANCH 27 29 ENDBRANCH 6 25 TORSDOF 5