132317424
  -OEChem-06192423303D

 31 32  0     0  0  0  0  0  0999 V2000
    3.5919   -2.0844   -0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    0.3021    0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    0.5143   -0.7342 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -0.6194    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    0.1127   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    1.3073    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -2.0053    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -0.7540   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -0.0403    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    1.9678    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    1.4499   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    2.0482   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806    1.8749   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.1627   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -1.5544   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548   -2.3567   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -2.2011    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507   -2.7528    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -0.7618   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -0.4845    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   -0.6240    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    3.0251    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    1.5275    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    2.0227   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    3.0974   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    2.4151   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    2.3335   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    0.0442   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -1.9118   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -3.3710   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514   -2.0381    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317424

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
7
16
9
21
12
14
10
4
23
13
8
18
11
22
17
6
5
19
3
2
24
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.14
11 -0.15
12 -0.15
13 0.3
14 0.62
15 -0.14
16 -0.3
2 -0.57
21 0.15
24 0.15
25 0.15
28 0.37
29 0.15
3 -0.73
30 0.15
31 0.15
4 -0.14
5 -0.14
6 -0.14
7 0.42
8 0.42
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 donor
5 1 4 5 7 8 rings
6 4 5 6 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6

> <PUBCHEM_CONFORMER_ID>
07E300F000000001

> <PUBCHEM_MMFF94_ENERGY>
35.9656

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341614789438268767
11769659 78 18410853239683096652
11806522 49 18410011040126175264
12553582 1 18410568466493184723
12596599 1 17987819461233210515
13533116 47 18055352707384858683
14251705 54 18412824668353222151
14251731 5 18411139177584605975
14576447 43 18409168818392966486
15239191 94 18412826897667686151
15375462 189 18341056297744991481
15477762 27 18408323298124835164
18522851 12 18340499949261740481
18915474 69 18410293631208872543
19422 9 18341899627484901445
20281475 54 18412545431444583353
20291156 8 18411980252107521951
20645477 70 18263914587894718879
21634736 98 18409730685750891542
21713013 43 18113610205779302183
221490 88 18335707173470087306
23379529 103 18272100391544572630
23402539 116 16443626784095487076
23402655 69 18187647951143953116
23559900 14 18198330768171250112
2838139 119 15864651539162607974
2871803 45 18261102032766307607
4416823 128 18411697725212087311
46194498 28 17170384376652028671
474229 33 18120929775039839176
6786 2 16047568740825930360
94968 8 18267019638500839103

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
8.07
2.68
0.84
4.92
0.35
0.03
5.3
-1.02
0.19
0.01
0.08
-0.06
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.23

> <PUBCHEM_SHAPE_VOLUME>
177.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
