REMARK Name = BDB019370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.729 -0.614 -0.130 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.528 -1.395 -1.250 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.227 -2.030 -1.500 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.555 -3.218 -2.395 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.755 -2.733 -3.192 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.534 -1.908 -2.168 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.803 -0.471 0.674 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.725 -1.016 -2.170 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.072 0.032 -1.348 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.704 0.039 -0.391 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.128 -1.135 -3.323 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.974 1.085 -1.738 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.379 0.808 -1.270 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.673 0.709 0.094 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.983 0.457 0.526 0.00 0.00 +0.010 A ATOM 16 C LIG 1 6.022 0.312 -0.401 0.00 0.00 -0.000 A ATOM 17 C LIG 1 5.726 0.420 -1.764 0.00 0.00 +0.010 A ATOM 18 C LIG 1 4.418 0.653 -2.195 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.388 0.034 0.032 0.00 0.00 +0.066 A ATOM 20 N LIG 1 7.702 -0.792 1.085 0.00 0.00 -0.277 N ATOM 21 H LIG 1 7.061 -1.292 1.687 0.00 0.00 +0.189 HD ATOM 22 N LIG 1 9.023 -0.951 1.288 0.00 0.00 -0.182 NA ATOM 23 C LIG 1 9.574 -0.203 0.332 0.00 0.00 +0.135 A ATOM 24 C LIG 1 8.610 0.428 -0.476 0.00 0.00 +0.049 A ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -2.522 -3.821 -3.669 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.011 -4.237 -4.382 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -3.103 0.087 0.046 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -3.370 0.377 1.457 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -2.745 1.334 2.243 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -1.910 2.164 1.949 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -3.278 1.179 3.601 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -4.156 0.101 3.608 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -4.808 -0.265 4.771 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -4.560 0.482 5.929 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.668 1.570 5.911 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -3.015 1.931 4.729 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -4.215 -0.506 2.247 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 38 C LIG 1 -2.293 2.371 -0.955 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -3.340 1.259 -0.945 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -4.743 1.855 -0.784 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 1 27 TORSDOF 8