REMARK Name = BDB013429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.808 0.223 0.662 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.719 -0.096 2.030 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.847 0.158 2.991 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.465 -0.668 2.512 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.550 -0.904 1.662 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.503 -0.552 0.304 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.305 -0.007 -0.177 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.055 0.808 0.023 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -4.904 -1.066 -0.508 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -5.247 0.178 0.113 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -5.410 1.240 -0.733 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -4.652 1.565 -1.861 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -4.949 2.726 -2.597 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -5.997 3.561 -2.209 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -6.742 3.250 -1.077 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -3.236 0.641 -2.399 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -2.245 1.595 -2.853 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -3.718 -0.396 -3.287 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.623 -0.095 -1.012 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -6.443 2.102 -0.342 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -3.379 -1.260 -0.475 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -5.386 -2.264 1.734 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.648 -2.192 0.234 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.700 -0.860 -0.603 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 4.081 -0.533 0.001 0.00 0.00 -0.034 A ATOM 26 C LIG 1 5.156 -1.470 -0.048 0.00 0.00 -0.017 A ATOM 27 C LIG 1 4.997 -2.843 -0.640 0.00 0.00 +0.046 C ATOM 28 C LIG 1 6.394 -1.071 0.506 0.00 0.00 +0.116 A ATOM 29 N LIG 1 7.580 -1.756 0.603 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 8.467 -0.974 1.201 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 7.854 0.192 1.474 0.00 0.00 -0.247 N ATOM 32 C LIG 1 8.588 1.241 2.130 0.00 0.00 +0.175 C ATOM 33 C LIG 1 6.547 0.190 1.068 0.00 0.00 +0.089 A ATOM 34 C LIG 1 5.517 1.123 1.132 0.00 0.00 +0.030 A ATOM 35 C LIG 1 4.289 0.734 0.589 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 2.640 -0.397 -2.078 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 2.727 1.097 -2.313 0.00 0.00 +0.306 C ATOM 38 O LIG 1 2.372 1.970 -1.539 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 3.209 1.399 -3.544 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 3.423 0.626 -4.098 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 6 24 TORSDOF 8