REMARK Name = BDB004213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.239 -0.656 0.823 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.030 -1.304 1.545 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -0.905 -0.666 0.467 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -1.471 0.701 0.887 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.668 1.073 0.013 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -3.738 0.084 0.177 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.348 -1.296 0.502 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -1.978 -1.606 -0.099 0.00 0.00 +0.026 C ATOM 9 C LIG 1 0.357 -0.596 -0.449 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.040 0.366 -0.220 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.349 1.438 -1.070 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.661 1.706 -1.487 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.727 0.905 -1.064 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.441 -0.148 -0.190 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.126 -0.404 0.223 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.142 1.199 -1.550 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.989 2.024 -0.545 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -11.402 2.176 -1.124 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -12.066 0.947 -1.422 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.312 -0.005 -2.051 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -12.033 -1.068 -2.598 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.367 -2.088 -3.265 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.986 -2.061 -3.399 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.265 -1.002 -2.843 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.914 0.026 -2.131 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.977 1.568 0.914 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.146 2.243 1.828 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.087 1.861 3.170 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.857 0.795 3.625 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.682 0.112 2.736 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.741 0.494 1.393 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.112 -3.104 -3.787 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.511 -3.752 -4.191 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.507 -1.499 0.688 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 N LIG 1 6.043 -1.185 1.701 0.00 0.00 -0.327 N ATOM 36 C LIG 1 5.455 -2.419 1.125 0.00 0.00 +0.120 C ATOM 37 C LIG 1 4.165 -2.823 1.881 0.00 0.00 +0.103 C ATOM 38 N LIG 1 3.134 -1.761 1.994 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 3.792 -0.568 2.580 0.00 0.00 +0.103 C ATOM 40 C LIG 1 5.066 -0.086 1.845 0.00 0.00 +0.120 C BRANCH 35 47 ATOM 41 C LIG 1 8.880 2.886 -1.210 0.00 0.00 +0.068 C ATOM 42 C LIG 1 9.502 1.624 -0.740 0.00 0.00 +0.068 A ATOM 43 C LIG 1 8.889 0.573 -0.010 0.00 0.00 +0.024 A ATOM 44 C LIG 1 9.895 -0.369 0.179 0.00 0.00 +0.070 A ATOM 45 C LIG 1 9.665 -1.561 0.873 0.00 0.00 +0.030 A ATOM 46 C LIG 1 8.370 -1.783 1.364 0.00 0.00 +0.025 A ATOM 47 C LIG 1 7.314 -0.874 1.183 0.00 0.00 +0.030 A ATOM 48 N LIG 1 11.007 0.162 -0.432 0.00 0.00 -0.252 N ATOM 49 C LIG 1 7.598 0.323 0.503 0.00 0.00 +0.035 A ATOM 50 N LIG 1 10.792 1.372 -0.990 0.00 0.00 -0.175 NA BRANCH 48 51 ATOM 51 C LIG 1 12.336 -0.425 -0.498 0.00 0.00 +0.194 C ATOM 52 C LIG 1 12.749 -0.642 -1.939 0.00 0.00 +0.244 C ATOM 53 O LIG 1 12.352 -1.601 -2.602 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 13.606 0.278 -2.494 0.00 0.00 -0.255 N ATOM 55 H LIG 1 13.857 0.122 -3.461 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.220 1.342 -1.886 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.021 2.042 -2.501 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 13.852 1.615 -0.448 0.00 0.00 +0.099 C ATOM 59 C LIG 1 13.402 0.354 0.277 0.00 0.00 +0.045 C ENDBRANCH 48 51 ENDBRANCH 35 47 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 8