39065
  -OEChem-04232403113D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.1395    1.5209    0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -1.1234   -0.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    0.1706    0.9041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -0.5295   -1.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -1.1275    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    0.8691    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -0.4597    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -0.4665   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    1.5299   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    0.8675    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    0.8621   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -2.5482    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    0.8475    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    0.1164   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -0.5292   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.9820    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    2.5648   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -0.9749   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    1.3769   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -3.0986    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -2.5947    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -3.0649    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.3530    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    0.1299   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.1836    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39065

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
4
5
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.16
10 0.09
11 -0.15
12 0.14
13 -0.04
14 0.38
15 0.84
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
23 0.15
24 0.06
25 0.37
3 -0.54
4 -0.66
5 -0.14
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 4 donor
6 3 4 10 13 14 15 rings
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000989900000002

> <PUBCHEM_MMFF94_ENERGY>
46.2629

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.61

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18040438788987239996
10751810 167 17603305951158468915
11031198 65 13045944590425260384
11127187 94 18260829315248856607
11471102 22 17203610371959499228
11543360 7 18041292031938703596
12202030 40 18200595933532861227
12251169 10 12175618481936244947
12500047 106 18262230006714910989
12932764 1 17312814983347947005
13296908 3 18342738550160877281
13693222 15 16917066672108644552
14115302 16 18259988171425871053
14386348 63 18272934929211341230
15219456 202 18201432614394514776
15375358 24 18272922826009325361
15653759 3 18412825802150299818
15775835 57 13334457558049916481
16752209 62 18041264535658366179
16945 1 18260824895785667601
17870717 6 18337966584013580078
18186145 218 17530960310833584381
19107657 162 18341047505604155498
19141452 34 18200599241212145007
19868273 293 17603857880526619109
200 152 16702292434763367573
20201158 50 18201719531068188303
20279233 1 18272366477373002757
20281475 54 18340779246447348057
20645476 183 17022620871250328763
20645477 70 17704347754004773684
20871998 22 17903081367449106211
20871999 31 18259710007620921716
231179 274 11169913896724386478
23402539 116 18338787932506475749
23402655 69 14851598856304608367
23403322 49 18342177722042976830
23557571 272 18189327034428057393
23559900 14 18410288087128643464
2748010 2 18046617082774194233
3082319 5 16805323314020393255
474 4 14475238333026207018
4921388 177 17604160288973678443
57812782 119 18272645749031510060
74978 22 18113899385705912189
77492 1 16732975418853418169
81228 2 17915192225403584057
8809292 202 18411139134323449803
9709674 26 18341040930214745673

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
7.35
1.78
1.06
3.38
0.71
0.02
2.45
1.12
-1.62
-0.23
0.46
-0.03
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.247

> <PUBCHEM_SHAPE_VOLUME>
157.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$