442399
  -OEChem-04052407193D

 38 39  0     1  0  0  0  0  0999 V2000
   -3.9455   -0.7836   -1.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    0.3393    0.3824 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8006    0.0240   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    0.9333    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    1.4098   -0.1499 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1275    0.5459   -0.1200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9440    0.4526    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.9680    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    0.8378   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    2.0093    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -0.2027   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -1.2948    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808   -0.4302   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -1.9552    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422    0.6044   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -1.5220   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    0.5210   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -1.0485   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    0.6727    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    2.0297    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    2.2478   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    1.6080   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    1.0926    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.5632    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    0.6090   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    1.5696   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    1.2437    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    2.5706    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    2.7128    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -2.2252    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -2.8620    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -1.5269    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -2.2742    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    1.0732   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.3907   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834   -0.0095   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -2.0514   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -2.1129    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442399

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
11 -0.28
12 -0.14
13 0.49
14 0.14
15 0.14
16 -0.3
2 0.14
30 0.15
37 0.15
38 0.15
6 0.14
8 -0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 3 4 6 7 rings
6 2 5 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0006C01F00000001

> <PUBCHEM_MMFF94_ENERGY>
42.4617

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18127405644718122358
11315181 36 18408328796384327804
11769659 78 16271634702467508031
12173636 292 18115328690639757284
12491281 212 17749115452388129588
12592029 89 17022894606384774851
12696612 119 10087625023196669018
13024252 1 13118290329592726857
13296908 3 16917066629670667928
13296909 8 12751247956320662626
13764800 53 13406801007868075372
14817 1 13074132323239101203
14993402 34 17385717002247065135
15309172 13 17240487970232291569
15375462 478 13758085107402465883
15775835 57 16153418467596995910
16945 1 18341607152780285475
18186145 218 18114731720487644533
18534176 82 18189065324874706714
19862831 5 17749104500216113710
19868273 293 16950561103594899902
200 152 18060142037752468966
20361792 2 16845856793325715816
20645464 45 10737279143273671277
20645476 183 16877936187284976915
20671657 53 17346878944740402422
20871999 31 18334297577951487061
21296965 67 16774077379739661672
21501502 16 18269840822044617542
21524375 3 17837506149865260089
22802520 49 18410577313814448298
23402539 116 18261956254464159356
23526113 38 18412266121168482098
23557571 272 17901102237448990688
23559900 14 18262234525806587200
2748010 2 17755856768742081459
3082319 5 18333736801689062084
3286 77 17131546240865263173
76465 3 17703214174538462111
90316 7 11959737079010081043

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.21
1.76
1.58
3.8
0.36
-0.27
0.11
3.55
-0.69
-0.52
-0.2
-0.08
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.865

> <PUBCHEM_SHAPE_VOLUME>
186.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$