REMARK Name = BDB025545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.127 0.075 0.397 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -1.192 -0.185 -0.585 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.079 -1.097 -0.318 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.628 -1.282 -1.668 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.387 -0.789 -2.692 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.142 0.315 -1.953 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.125 -0.589 1.436 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.917 -0.481 0.685 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.790 -1.400 1.234 0.00 0.00 -0.307 N ATOM 10 H LIG 1 1.811 -2.335 0.851 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.969 0.725 0.921 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.936 -0.983 2.026 0.00 0.00 +0.100 C ATOM 13 C LIG 1 3.134 -1.937 3.205 0.00 0.00 +0.033 C BRANCH 12 14 ATOM 14 C LIG 1 4.147 -0.862 1.115 0.00 0.00 -0.027 A ATOM 15 C LIG 1 4.438 0.382 0.531 0.00 0.00 +0.006 A ATOM 16 C LIG 1 5.520 0.532 -0.342 0.00 0.00 +0.009 A ATOM 17 C LIG 1 6.332 -0.561 -0.662 0.00 0.00 -0.010 A ATOM 18 C LIG 1 6.040 -1.806 -0.092 0.00 0.00 +0.009 A ATOM 19 C LIG 1 4.957 -1.957 0.781 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 7.467 -0.395 -1.568 0.00 0.00 +0.042 A ATOM 21 C LIG 1 8.579 0.432 -1.473 0.00 0.00 +0.053 A ATOM 22 C LIG 1 8.910 1.364 -0.361 0.00 0.00 +0.067 C ATOM 23 N LIG 1 9.462 0.354 -2.541 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 9.018 -0.517 -3.418 0.00 0.00 +0.156 A ATOM 25 S LIG 1 7.542 -1.291 -3.034 0.00 0.00 -0.075 S ENDBRANCH 17 20 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 -1.259 -1.868 -3.034 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -1.946 -1.938 -2.346 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -3.167 1.176 0.130 0.00 0.00 +0.200 C BRANCH 28 29 ATOM 29 N LIG 1 -4.313 0.583 -0.545 0.00 0.00 -0.239 N ATOM 30 N LIG 1 -4.781 1.139 -1.682 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 -5.778 0.382 -2.119 0.00 0.00 -0.134 NA ATOM 32 C LIG 1 -5.925 -0.661 -1.252 0.00 0.00 +0.086 A ATOM 33 C LIG 1 -4.995 -0.562 -0.247 0.00 0.00 +0.134 A BRANCH 32 34 ATOM 34 C LIG 1 -6.994 -1.765 -1.434 0.00 0.00 +0.041 C ATOM 35 C LIG 1 -7.694 -2.345 -0.233 0.00 0.00 +0.010 C ATOM 36 C LIG 1 -6.711 -3.180 -1.004 0.00 0.00 +0.010 C ENDBRANCH 32 34 ENDBRANCH 28 29 BRANCH 28 37 ATOM 37 C LIG 1 -3.541 2.061 1.377 0.00 0.00 -0.004 C ATOM 38 C LIG 1 -2.245 2.601 2.027 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -4.325 1.288 2.463 0.00 0.00 +0.013 C BRANCH 37 41 ATOM 40 C LIG 1 -3.848 4.260 -0.031 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -4.444 3.272 0.967 0.00 0.00 +0.005 C ENDBRANCH 37 41 ENDBRANCH 28 37 ENDBRANCH 1 28 TORSDOF 10