REMARK Name = BDB013534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.282 2.727 -1.613 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.312 1.805 -0.926 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.665 0.497 -0.537 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.301 -0.317 0.088 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.602 0.144 0.344 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.928 1.451 -0.033 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.986 2.267 -0.662 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.043 -0.093 -0.776 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -2.673 -0.577 0.479 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -3.619 -1.966 0.364 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -4.104 -2.299 1.686 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -2.870 -2.930 -0.416 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -5.033 -1.504 -0.600 0.00 0.00 +0.148 A ATOM 14 C LIG 1 -5.529 -0.200 -0.679 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -6.588 0.070 -1.557 0.00 0.00 +0.049 A ATOM 16 C LIG 1 -7.169 -0.947 -2.317 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -6.681 -2.244 -2.215 0.00 0.00 +0.043 A ATOM 18 CL LIG 1 -7.390 -3.500 -3.151 0.00 0.00 -0.083 Cl ATOM 19 O LIG 1 -5.073 0.914 -0.031 0.00 0.00 -0.486 OA ATOM 20 C LIG 1 -4.668 0.718 1.329 0.00 0.00 +0.186 C ATOM 21 C LIG 1 -5.043 1.989 2.091 0.00 0.00 +0.053 C ATOM 22 C LIG 1 -5.614 -2.528 -1.369 0.00 0.00 +0.052 A ATOM 23 C LIG 1 -3.150 0.498 1.390 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 24 ATOM 24 C LIG 1 2.602 -0.769 1.054 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 4.015 -0.731 0.460 0.00 0.00 -0.037 A ATOM 26 C LIG 1 4.170 -1.084 -0.902 0.00 0.00 +0.036 A ATOM 27 C LIG 1 5.444 -1.073 -1.488 0.00 0.00 +0.113 A ATOM 28 N LIG 1 5.844 -1.365 -2.765 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 7.160 -1.207 -2.829 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 7.580 -0.820 -1.610 0.00 0.00 -0.247 N ATOM 31 C LIG 1 8.980 -0.573 -1.394 0.00 0.00 +0.175 C ATOM 32 C LIG 1 6.545 -0.721 -0.720 0.00 0.00 +0.089 A ATOM 33 C LIG 1 6.444 -0.375 0.628 0.00 0.00 +0.030 A ATOM 34 C LIG 1 5.161 -0.392 1.198 0.00 0.00 +0.006 A ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 2.452 -0.663 2.584 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 2.511 0.740 3.129 0.00 0.00 +0.306 C ATOM 37 O LIG 1 3.396 1.562 2.963 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 1.456 1.034 3.915 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 1.618 1.961 4.189 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 5 24 TORSDOF 7