AAHRR.2
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    7.6788  -10.0644    2.1034 C   0  0  0  0  0  0
    9.0424   -9.4384    1.7991 C   0  0  0  0  0  0
    8.8554   -8.0743    1.4598 O   0  0  0  0  0  0
    9.9050   -7.2998    1.1328 C   0  0  0  0  0  0
   11.0607   -7.7271    1.1204 O   0  0  0  0  0  0
    9.5081   -5.9296    0.7952 C   0  0  0  0  0  0
   10.3842   -4.9324    0.4136 C   0  0  0  0  0  0
   11.8814   -4.9892    0.2818 C   0  0  0  0  0  0
    9.6675   -3.7660    0.1375 N   0  0  0  0  0  0
   10.2052   -2.5379   -0.3014 C   0  0  0  0  0  0
   10.2391   -1.4315    0.5727 C   0  0  0  0  0  0
   10.7723   -0.2044    0.1321 C   0  0  0  0  0  0
   11.2700   -0.0825   -1.1802 C   0  0  0  0  0  0
   11.2345   -1.1871   -2.0539 C   0  0  0  0  0  0
   10.7014   -2.4152   -1.6161 C   0  0  0  0  0  0
    8.3177   -3.9848    0.3574 C   0  0  0  0  0  0
    7.1988   -3.1379    0.2273 C   0  0  0  0  0  0
    5.9136   -3.6273    0.5175 C   0  0  0  0  0  0
    5.7467   -4.9619    0.9320 C   0  0  0  0  0  0
    4.4836   -5.4160    1.2305 O   0  0  0  0  0  0
    3.9722   -6.4950    0.5964 C   0  0  0  0  0  0
    4.4927   -7.1015   -0.3427 O   0  0  0  0  0  0
    2.6358   -6.9351    1.2027 C   0  0  0  0  0  0
    2.2179   -8.1904    0.6706 O   0  0  0  0  0  0
    2.7593   -9.3573    1.1766 C   0  0  0  0  0  0
    3.6851   -9.4043    2.2511 C   0  0  0  0  0  0
    4.1950  -10.6361    2.7038 C   0  0  0  0  0  0
    3.7926  -11.8358    2.0905 C   0  0  0  0  0  0
    4.4265  -13.3428    2.6412 Cl  0  0  0  0  0  0
    2.8739  -11.8025    1.0260 C   0  0  0  0  0  0
    2.3601  -10.5715    0.5730 C   0  0  0  0  0  0
    1.2359  -10.5620   -0.7384 Cl  0  0  0  0  0  0
    6.8800   -5.7962    1.0704 C   0  0  0  0  0  0
    8.1904   -5.3393    0.7783 C   0  0  0  0  0  0
    7.7832  -11.1168    2.3671 H   0  0  0  0  0  0
    7.1934   -9.5570    2.9373 H   0  0  0  0  0  0
    7.0155  -10.0003    1.2402 H   0  0  0  0  0  0
    9.6964   -9.5192    2.6683 H   0  0  0  0  0  0
    9.5214   -9.9652    0.9727 H   0  0  0  0  0  0
   12.3338   -5.4039    1.1825 H   0  0  0  0  0  0
   12.1691   -5.6187   -0.5603 H   0  0  0  0  0  0
   12.3303   -4.0084    0.1311 H   0  0  0  0  0  0
    9.8580   -1.5221    1.5795 H   0  0  0  0  0  0
   10.7994    0.6433    0.8009 H   0  0  0  0  0  0
   11.6788    0.8589   -1.5170 H   0  0  0  0  0  0
   11.6157   -1.0924   -3.0600 H   0  0  0  0  0  0
   10.6744   -3.2606   -2.2881 H   0  0  0  0  0  0
    7.3262   -2.1150   -0.0950 H   0  0  0  0  0  0
    5.0553   -2.9786    0.4200 H   0  0  0  0  0  0
    2.6859   -6.9532    2.2912 H   0  0  0  0  0  0
    1.8862   -6.1857    0.9487 H   0  0  0  0  0  0
    4.0282   -8.5089    2.7454 H   0  0  0  0  0  0
    4.9003  -10.6581    3.5216 H   0  0  0  0  0  0
    2.5629  -12.7228    0.5538 H   0  0  0  0  0  0
    6.7339   -6.8123    1.4028 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  6 34  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 15  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 16 34  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 33  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 25 31  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 55  1  0  0  0
M  END
> <pIC50>
6.36788

> <s_m_entry_id>
160

> <s_m_entry_name>
hypothesis

> <COMPOUND_ID>
535023

> <ALOGP>
6.851

> <PSA>
66.76

> <XC50_3D7>
428.67

> <s_m_Phase_Ligand_ID>
847712_2

> <i_ionizer_Ion_state_n>
0

> <i_ionizer_Tot_Q>
0

> <r_ionizer_Ionization_penalty>
  0.0000

> <r_ionizer_Ionization_penalty_charging>
  0.0000

> <r_ionizer_Ionization_penalty_neutral>
  0.0000

> <s_lp_label>
3_ionizer_1_stereoizer_1_ring_conf_1

> <i_mmod_Serial_Number-OPLS-2005>
3

> <r_mmod_Potential_Energy-OPLS-2005>
115.385223

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.009007

> <i_mmod_Times_Found-OPLS-2005>
5

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
5.986832

> <i_mmod_Conformation-OPLS-2005>
3

> <r_m_phase_activity>
6.36788

> <r_m_phase_survival_score>
9.771

> <r_m_phase_adjusted_survival_score>
8.221

> <r_m_phase_posthoc_score>
0

> <r_m_phase_site_score>
0.57

> <r_m_phase_vector_score>
0.865

> <r_m_phase_volume_score>
0.412

> <r_m_phase_selectivity_score>
1.804

> <i_m_phase_num_matches_score>
20

> <r_m_phase_energy_score>
1.431

> <r_m_phase_activity_score>
6.368

> <r_m_phase_inactive_score>
1.55

> <s_m_phase_run_name>
run1

> <s_m_phase_hypothesis_ID>
AAHRR.2

> <s_m_phase_hypothesis_date>
07 Dec 2012

> <i_m_phase_num_sites>
5

$$$$