REMARK Name = BDB036368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.954 -1.840 1.586 0.00 0.00 +0.011 A ATOM 2 C LIG 1 -1.099 -2.988 0.804 0.00 0.00 +0.139 A ATOM 3 C LIG 1 -0.047 -3.698 0.241 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -0.641 -4.779 -0.466 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.999 -4.660 -0.287 0.00 0.00 +0.196 A ATOM 6 C LIG 1 1.270 -3.251 0.459 0.00 0.00 +0.016 A ATOM 7 C LIG 1 1.492 -2.097 1.229 0.00 0.00 -0.038 A ATOM 8 O LIG 1 -2.284 -3.581 0.485 0.00 0.00 -0.463 OA ATOM 9 C LIG 1 0.379 -1.417 1.776 0.00 0.00 +0.012 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.123 -1.101 2.180 0.00 0.00 +0.148 C BRANCH 10 22 ATOM 11 C LIG 1 -2.050 1.389 -0.544 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -3.195 0.814 -1.199 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -4.346 1.446 -0.842 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -5.056 1.119 0.296 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -6.263 1.779 0.554 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -6.718 2.725 -0.354 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -5.945 2.989 -1.474 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -8.194 3.556 -0.086 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -4.447 -0.001 1.499 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -4.559 0.682 2.774 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -5.103 -1.271 1.283 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.780 -0.185 1.217 0.00 0.00 -0.168 NA ATOM 23 N LIG 1 -4.766 2.373 -1.735 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -2.049 1.086 0.973 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -0.698 1.162 -2.686 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -0.802 0.790 -1.212 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 2.890 -1.525 1.503 0.00 0.00 +0.061 C BRANCH 27 28 ATOM 28 C LIG 1 3.183 -0.238 0.728 0.00 0.00 -0.019 A ATOM 29 C LIG 1 3.774 0.883 1.342 0.00 0.00 +0.074 A ATOM 30 CL LIG 1 4.229 0.963 2.992 0.00 0.00 -0.081 Cl ATOM 31 C LIG 1 4.038 2.054 0.610 0.00 0.00 +0.131 A ATOM 32 N LIG 1 4.581 3.263 0.969 0.00 0.00 -0.128 NA ATOM 33 N LIG 1 4.611 4.042 -0.104 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 4.103 3.338 -1.130 0.00 0.00 -0.247 N ATOM 35 C LIG 1 4.022 3.948 -2.431 0.00 0.00 +0.175 C ATOM 36 C LIG 1 3.717 2.082 -0.745 0.00 0.00 +0.090 A ATOM 37 C LIG 1 3.144 0.996 -1.409 0.00 0.00 +0.030 A ATOM 38 C LIG 1 2.884 -0.153 -0.647 0.00 0.00 +0.008 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 4.076 -2.511 1.501 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 4.720 -2.772 0.164 0.00 0.00 +0.306 C ATOM 41 O LIG 1 4.168 -3.017 -0.894 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 6.066 -2.761 0.236 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 6.365 -2.959 -0.676 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 7 27 TORSDOF 8