REMARK Name = BDB023415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.957 -1.260 0.220 0.00 0.00 -0.025 A ATOM 2 C LIG 1 0.195 -0.933 -0.509 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.269 -1.833 -0.609 0.00 0.00 -0.030 A ATOM 4 C LIG 1 1.187 -3.063 0.057 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.054 -3.390 0.800 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.011 -2.492 0.883 0.00 0.00 +0.008 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.345 -0.590 0.292 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.041 -0.273 0.307 0.00 0.00 +0.013 C BRANCH 7 11 ATOM 9 N LIG 1 -5.647 -0.026 0.379 0.00 0.00 -0.280 N ATOM 10 H LIG 1 -5.785 -1.032 0.345 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.373 0.488 0.362 0.00 0.00 +0.241 C ATOM 12 O LIG 1 -4.052 1.668 0.404 0.00 0.00 -0.270 OA BRANCH 9 14 ATOM 13 C LIG 1 -8.036 -0.119 0.441 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -6.870 0.677 0.405 0.00 0.00 +0.054 A ATOM 15 C LIG 1 -6.980 2.067 0.373 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -8.240 2.669 0.404 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -9.392 1.887 0.481 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -9.290 0.496 0.518 0.00 0.00 +0.024 A BRANCH 13 19 ATOM 19 N LIG 1 -7.920 -1.523 0.641 0.00 0.00 -0.357 N ATOM 20 H LIG 1 -7.785 -1.696 1.638 0.00 0.00 +0.142 HD ATOM 21 H LIG 1 -8.772 -1.998 0.347 0.00 0.00 +0.142 HD ENDBRANCH 13 19 ENDBRANCH 9 14 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 C LIG 1 2.508 -1.472 -1.394 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 3.586 -1.169 -0.475 0.00 0.00 -0.319 N ATOM 24 H LIG 1 3.279 -0.691 0.368 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 4.783 -0.724 -0.923 0.00 0.00 +0.159 A ATOM 26 S LIG 1 5.480 -1.147 -2.442 0.00 0.00 -0.060 S ATOM 27 C LIG 1 6.855 -0.192 -2.080 0.00 0.00 +0.076 A ATOM 28 C LIG 1 6.711 0.392 -0.838 0.00 0.00 +0.080 A ATOM 29 N LIG 1 5.527 0.070 -0.190 0.00 0.00 -0.225 NA BRANCH 28 30 ATOM 30 C LIG 1 7.695 1.266 -0.203 0.00 0.00 +0.004 A ATOM 31 C LIG 1 8.756 1.842 -0.906 0.00 0.00 +0.030 A ATOM 32 C LIG 1 9.641 2.660 -0.222 0.00 0.00 +0.111 A ATOM 33 N LIG 1 9.544 2.942 1.094 0.00 0.00 -0.263 NA ATOM 34 C LIG 1 8.510 2.383 1.756 0.00 0.00 +0.111 A ATOM 35 C LIG 1 7.574 1.553 1.161 0.00 0.00 +0.030 A ENDBRANCH 28 30 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 8