REMARK Name = BDB004231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.457 2.350 0.979 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.673 1.093 1.833 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -1.782 0.195 1.274 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -2.919 0.987 0.802 0.00 0.00 -0.300 N ATOM 5 C LIG 1 -3.028 2.361 1.263 0.00 0.00 +0.108 C ATOM 6 C LIG 1 -1.776 3.144 0.846 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.105 0.272 0.666 0.00 0.00 +0.218 A ATOM 8 N LIG 1 -4.036 -1.052 0.445 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 -5.193 -1.729 0.302 0.00 0.00 +0.120 A ATOM 10 C LIG 1 -6.442 -1.154 0.371 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -6.412 0.207 0.584 0.00 0.00 +0.120 A ATOM 12 N LIG 1 -5.278 0.921 0.740 0.00 0.00 -0.222 NA BRANCH 10 13 ATOM 13 C LIG 1 -7.704 -1.967 0.204 0.00 0.00 +0.066 C ATOM 14 C LIG 1 -8.266 -1.944 -1.242 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -9.590 -2.720 -1.260 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.576 -2.237 -0.346 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -10.134 -1.936 0.912 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -11.137 -1.768 1.869 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -10.800 -1.465 3.181 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -9.470 -1.330 3.556 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.468 -1.489 2.596 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.786 -1.761 1.251 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.352 -0.577 -1.920 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -7.345 -0.209 -2.832 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.367 1.034 -3.468 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.395 1.933 -3.204 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.399 1.589 -2.304 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.377 0.346 -1.666 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -11.812 -1.315 4.082 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -11.431 -1.089 4.947 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 0.113 2.024 -0.425 0.00 0.00 +0.088 C BRANCH 31 42 ATOM 32 N LIG 1 9.858 -0.723 -0.174 0.00 0.00 -0.281 N ATOM 33 C LIG 1 9.407 -1.303 -1.349 0.00 0.00 +0.248 C ATOM 34 O LIG 1 10.018 -2.010 -2.127 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 8.008 -0.892 -1.514 0.00 0.00 +0.045 A ATOM 36 C LIG 1 7.102 -1.249 -2.487 0.00 0.00 +0.015 A ATOM 37 C LIG 1 5.811 -0.710 -2.400 0.00 0.00 +0.027 A ATOM 38 C LIG 1 5.426 0.161 -1.350 0.00 0.00 +0.073 A ATOM 39 N LIG 1 4.123 0.699 -1.269 0.00 0.00 -0.318 N ATOM 40 C LIG 1 3.835 1.241 0.082 0.00 0.00 +0.125 C ATOM 41 C LIG 1 2.513 2.048 0.080 0.00 0.00 +0.110 C ATOM 42 N LIG 1 1.364 1.244 -0.399 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 1.678 0.750 -1.761 0.00 0.00 +0.103 C ATOM 44 C LIG 1 5.000 2.136 0.509 0.00 0.00 +0.252 C ATOM 45 O LIG 1 6.207 1.379 0.655 0.00 0.00 -0.488 OA ATOM 46 C LIG 1 2.995 -0.060 -1.843 0.00 0.00 +0.121 C ATOM 47 C LIG 1 6.420 0.524 -0.399 0.00 0.00 +0.147 A ATOM 48 C LIG 1 7.690 -0.019 -0.483 0.00 0.00 +0.025 A ATOM 49 C LIG 1 8.879 0.203 0.384 0.00 0.00 +0.148 C BRANCH 32 56 ATOM 50 O LIG 1 15.361 -0.997 0.018 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 14.133 -0.974 0.028 0.00 0.00 +0.219 C ATOM 52 N LIG 1 13.440 0.018 -0.620 0.00 0.00 -0.255 N ATOM 53 H LIG 1 13.998 0.686 -1.132 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 12.087 0.271 -0.580 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.630 1.283 -1.109 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 11.250 -0.706 0.259 0.00 0.00 +0.163 C ATOM 57 C LIG 1 11.904 -2.087 0.275 0.00 0.00 +0.041 C ATOM 58 C LIG 1 13.317 -1.968 0.822 0.00 0.00 +0.098 C ENDBRANCH 32 56 ENDBRANCH 31 42 ENDBRANCH 1 31 TORSDOF 7