REMARK Name = BDB004199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.122 1.262 1.536 0.00 0.00 +0.230 C ATOM 2 N LIG 1 1.860 1.030 0.964 0.00 0.00 -0.300 N ATOM 3 C LIG 1 1.266 -0.302 0.882 0.00 0.00 +0.108 C ATOM 4 C LIG 1 0.238 -0.417 -0.244 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.824 0.710 -0.249 0.00 0.00 -0.024 C ATOM 6 C LIG 1 -1.635 0.610 -1.569 0.00 0.00 +0.026 C ATOM 7 C LIG 1 -3.070 1.120 -1.428 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -3.784 0.326 -0.425 0.00 0.00 -0.330 N ATOM 9 C LIG 1 -3.014 -0.259 0.673 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -1.781 0.598 0.968 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -0.067 2.059 -0.203 0.00 0.00 +0.026 C ATOM 12 C LIG 1 0.919 2.148 0.959 0.00 0.00 +0.108 C ATOM 13 O LIG 1 3.453 2.387 1.920 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 14 ATOM 14 C LIG 1 -5.137 0.051 -0.570 0.00 0.00 +0.030 A ATOM 15 C LIG 1 -5.734 -1.076 0.011 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -7.098 -1.358 -0.139 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -7.934 -0.510 -0.874 0.00 0.00 -0.039 A ATOM 18 C LIG 1 -7.356 0.624 -1.453 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -5.988 0.892 -1.303 0.00 0.00 +0.023 A BRANCH 17 20 ATOM 20 C LIG 1 -9.422 -0.840 -0.999 0.00 0.00 +0.063 C ATOM 21 C LIG 1 -10.338 -0.178 0.065 0.00 0.00 +0.068 C ATOM 22 C LIG 1 -10.622 1.268 -0.347 0.00 0.00 +0.238 C ATOM 23 O LIG 1 -11.326 1.346 -1.593 0.00 0.00 -0.491 OA ATOM 24 C LIG 1 -10.872 0.521 -2.586 0.00 0.00 +0.128 A ATOM 25 C LIG 1 -11.382 0.774 -3.860 0.00 0.00 +0.091 A ATOM 26 C LIG 1 -10.981 -0.010 -4.935 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -10.084 -1.057 -4.758 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -9.585 -1.322 -3.482 0.00 0.00 +0.011 A ATOM 29 C LIG 1 -9.977 -0.538 -2.382 0.00 0.00 +0.003 A BRANCH 21 30 ATOM 30 C LIG 1 -9.885 -0.359 1.504 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -10.350 -1.464 2.236 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -9.946 -1.669 3.557 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.066 -0.777 4.163 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.588 0.318 3.448 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.994 0.528 2.128 0.00 0.00 +0.004 A ENDBRANCH 21 30 BRANCH 26 36 ATOM 36 O LIG 1 -11.495 0.283 -6.164 0.00 0.00 -0.507 OA ATOM 37 H LIG 1 -11.079 -0.299 -6.820 0.00 0.00 +0.292 HD ENDBRANCH 26 36 ENDBRANCH 17 20 ENDBRANCH 8 14 BRANCH 1 38 ATOM 38 C LIG 1 4.070 0.046 1.614 0.00 0.00 +0.181 C BRANCH 38 47 ATOM 39 N LIG 1 11.963 0.053 0.339 0.00 0.00 -0.222 N ATOM 40 C LIG 1 11.290 -0.935 1.006 0.00 0.00 +0.255 C ATOM 41 O LIG 1 11.696 -2.015 1.391 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 9.911 -0.476 1.160 0.00 0.00 +0.050 A ATOM 43 C LIG 1 9.810 0.759 0.529 0.00 0.00 +0.050 A ATOM 44 C LIG 1 8.623 1.465 0.459 0.00 0.00 +0.019 A ATOM 45 C LIG 1 7.533 0.856 1.064 0.00 0.00 -0.028 A ATOM 46 C LIG 1 6.112 1.330 1.126 0.00 0.00 +0.120 C ATOM 47 N LIG 1 5.433 0.395 2.054 0.00 0.00 -0.286 NA ATOM 48 C LIG 1 6.284 -0.805 2.199 0.00 0.00 +0.120 C ATOM 49 C LIG 1 7.634 -0.396 1.700 0.00 0.00 -0.028 A ATOM 50 C LIG 1 8.831 -1.096 1.762 0.00 0.00 +0.019 A ATOM 51 C LIG 1 11.127 1.077 -0.019 0.00 0.00 +0.255 C ATOM 52 O LIG 1 11.379 2.073 -0.671 0.00 0.00 -0.270 OA BRANCH 39 59 ATOM 53 O LIG 1 16.712 -2.112 -1.343 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 15.718 -1.481 -0.993 0.00 0.00 +0.219 C ATOM 55 N LIG 1 14.555 -1.528 -1.722 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.559 -2.155 -2.515 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.328 -1.004 -1.381 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.335 -1.254 -2.062 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 13.321 -0.063 -0.171 0.00 0.00 +0.171 C ATOM 60 C LIG 1 14.343 -0.526 0.864 0.00 0.00 +0.041 C ATOM 61 C LIG 1 15.720 -0.577 0.218 0.00 0.00 +0.098 C ENDBRANCH 39 59 ENDBRANCH 38 47 ENDBRANCH 1 38 TORSDOF 7