59945510
  -OEChem-12282222353D

 29 30  0     0  0  0  0  0  0999 V2000
   -2.6515    2.0718   -0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -0.5361    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    0.0359   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -0.8679    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    0.3350    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    0.1237    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464   -0.2555   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -2.2118    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    0.8640   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -1.6109   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    1.4791    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -2.5824   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    0.7576   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    2.3975    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.1531    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -1.4374    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -0.6872   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    0.9492   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    1.0737    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447   -0.5751    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -2.9845    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193    0.1338   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    1.0718   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    1.7924   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -1.9175   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661    1.8506    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -3.6286   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.5340   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    3.4570    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59945510

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
3
8
6
2
4
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 0.16
2 0.14
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
4 -0.14
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 6 7 11 13 14 rings
6 4 6 7 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0392B22600000001

> <PUBCHEM_MMFF94_ENERGY>
33.6725

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18268410464954632879
12173636 292 18339634560311549820
12186901 62 18341621433810438150
13024252 1 17749108936854267331
14614273 12 18189044313863007477
14648413 74 17256809992982644921
14790565 3 18411990165420315409
15669948 3 18410846690195586938
15775835 57 18186520969269160236
16945 1 18341032078403388187
17134986 127 17977104552742599340
1741750 31 18341329994446225872
193761 8 17834666472455405729
20300324 65 18339084908062147468
20510252 161 18341897406580562898
20645476 183 18187362129628475839
20645477 56 18411985762930552752
20871999 31 18341607165754968695
21029758 27 18191029113019552059
21524375 3 18190177889029291384
22802520 49 18059024886419961502
2334 1 17906719655414234187
23402539 116 18341886433086951150
23557571 272 18200324332844096278
23559900 14 18273493465009001120
2748010 2 17907837837317697307
3071541 12 17692252937020611767
3071541 250 17688873459378971119
458136 41 18055363431237136953
53812653 8 18409726227432296635
559249 180 18337389336947765490
573450 72 18334842936610206298
7364860 26 17693652619612469651
77492 1 17822276999308409378

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
6.1
2.63
0.81
9.47
0.22
0
-2.22
1.79
-2.3
0.01
0.33
0
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.216

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$