REMARK Name = BDB036316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.822 0.456 -0.616 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.275 -0.110 -1.801 0.00 0.00 -0.040 A ATOM 3 C LIG 1 2.320 0.393 -2.750 0.00 0.00 +0.036 C ATOM 4 C LIG 1 2.032 -0.446 -4.002 0.00 0.00 +0.009 C ATOM 5 C LIG 1 1.457 -1.777 -3.509 0.00 0.00 +0.036 C ATOM 6 C LIG 1 0.786 -1.348 -2.239 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -0.164 -2.058 -1.518 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -0.659 -1.514 -0.328 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -0.149 -0.263 0.106 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.347 1.765 -0.079 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 5.140 1.901 0.329 0.00 0.00 +0.191 C ATOM 12 O LIG 1 5.445 2.251 1.685 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 5.214 1.187 2.506 0.00 0.00 +0.242 A ATOM 14 C LIG 1 3.944 0.804 2.882 0.00 0.00 +0.168 A ATOM 15 C LIG 1 3.791 -0.299 3.727 0.00 0.00 +0.055 A ATOM 16 C LIG 1 4.926 -0.967 4.166 0.00 0.00 +0.061 A ATOM 17 C LIG 1 6.166 -0.511 3.743 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 4.795 -2.324 5.206 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 2.547 1.691 2.313 0.00 0.00 +0.066 S ATOM 20 O LIG 1 1.383 0.931 2.722 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 2.685 3.077 2.702 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 2.658 1.591 0.610 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 6.335 0.551 2.919 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 3.736 2.422 -0.016 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 7.596 2.066 -0.307 0.00 0.00 +0.007 C ATOM 26 C LIG 1 6.186 2.580 -0.570 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 -1.711 -2.202 0.552 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -3.007 -1.385 0.702 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -3.630 -1.195 1.962 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -3.048 -1.749 3.233 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -4.830 -0.449 1.987 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -5.625 -0.132 3.060 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -6.654 0.573 2.620 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -6.519 0.696 1.288 0.00 0.00 -0.247 N ATOM 35 C LIG 1 -7.539 1.399 0.557 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -5.378 0.088 0.823 0.00 0.00 +0.092 A ATOM 37 C LIG 1 -4.778 -0.058 -0.437 0.00 0.00 -0.017 A ATOM 38 C LIG 1 -3.598 -0.827 -0.452 0.00 0.00 +0.010 A BRANCH 37 39 ATOM 39 C LIG 1 -5.391 0.545 -1.666 0.00 0.00 +0.021 C ATOM 40 C LIG 1 -5.346 2.042 -1.880 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -4.509 1.149 -2.739 0.00 0.00 +0.009 C ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 -2.001 -3.692 0.289 0.00 0.00 +0.133 C BRANCH 42 43 ATOM 43 C LIG 1 -2.992 -3.966 -0.809 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -2.860 -3.728 -1.998 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -4.114 -4.560 -0.358 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -4.673 -4.662 -1.156 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 27 42 ENDBRANCH 8 27 TORSDOF 9