REMARK Name = BDB013618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.766 -3.569 3.219 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.362 -3.026 2.383 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.130 -2.410 1.136 0.00 0.00 -0.028 A ATOM 4 C LIG 1 1.286 -2.257 0.587 0.00 0.00 +0.145 C ATOM 5 N LIG 1 1.417 -1.375 -0.603 0.00 0.00 -0.169 NA ATOM 6 S LIG 1 2.612 -1.779 -1.721 0.00 0.00 +0.065 S ATOM 7 O LIG 1 2.521 -0.859 -2.836 0.00 0.00 -0.153 OA ATOM 8 O LIG 1 2.535 -3.210 -1.937 0.00 0.00 -0.153 OA ATOM 9 C LIG 1 4.154 -1.456 -0.906 0.00 0.00 +0.147 A ATOM 10 C LIG 1 4.319 -0.497 0.096 0.00 0.00 +0.147 A ATOM 11 C LIG 1 5.559 -0.404 0.743 0.00 0.00 +0.047 A ATOM 12 C LIG 1 6.629 -1.223 0.378 0.00 0.00 +0.004 A ATOM 13 C LIG 1 6.466 -2.162 -0.634 0.00 0.00 +0.002 A ATOM 14 O LIG 1 3.391 0.371 0.599 0.00 0.00 -0.486 OA ATOM 15 C LIG 1 2.469 0.928 -0.349 0.00 0.00 +0.189 C ATOM 16 C LIG 1 2.169 2.366 0.123 0.00 0.00 +0.046 C ATOM 17 C LIG 1 1.331 3.179 -0.872 0.00 0.00 +0.004 C ATOM 18 C LIG 1 0.853 4.488 -0.243 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -0.010 5.363 -1.164 0.00 0.00 +0.023 C ATOM 20 C LIG 1 -1.252 4.701 -1.777 0.00 0.00 +0.146 C ATOM 21 N LIG 1 -2.093 3.986 -0.843 0.00 0.00 -0.244 N ATOM 22 C LIG 1 -2.500 2.678 -0.905 0.00 0.00 +0.089 A ATOM 23 C LIG 1 -3.078 2.468 0.338 0.00 0.00 +0.116 A ATOM 24 C LIG 1 -3.534 1.182 0.711 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -3.390 0.120 -0.238 0.00 0.00 -0.034 A ATOM 26 C LIG 1 -3.709 -1.339 0.160 0.00 0.00 +0.060 C ATOM 27 C LIG 1 -2.546 -1.986 0.914 0.00 0.00 -0.039 A ATOM 28 C LIG 1 -2.753 -2.600 2.152 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -2.856 0.409 -1.511 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -4.114 0.962 2.082 0.00 0.00 +0.046 C ATOM 31 N LIG 1 -3.078 3.649 1.040 0.00 0.00 -0.129 NA ATOM 32 C LIG 1 -2.395 1.680 -1.870 0.00 0.00 +0.030 A ATOM 33 N LIG 1 -2.499 4.580 0.294 0.00 0.00 -0.065 NA ATOM 34 C LIG 1 5.231 -2.284 -1.270 0.00 0.00 +0.032 A ATOM 35 C LIG 1 1.191 0.076 -0.344 0.00 0.00 +0.154 C ATOM 36 C LIG 1 -1.238 -1.947 0.404 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -1.675 -3.118 2.873 0.00 0.00 +0.004 A ENDROOT BRANCH 26 38 ATOM 38 C LIG 1 -4.330 -2.246 -0.921 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 -3.363 -3.050 -1.746 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -2.745 -2.665 -2.723 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -3.224 -4.314 -1.304 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -2.530 -4.697 -1.881 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 26 38 TORSDOF 3