13711
  -OEChem-03112019243D

 29 30  0     1  0  0  0  0  0999 V2000
    1.4742   -0.2211   -0.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    1.8651    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -2.7794   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    2.4305   -0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    0.3439   -0.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.7104   -0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -1.0562    0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.7774    0.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3794    1.1361    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -0.4060   -0.2526 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6985    0.8046   -0.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6246   -1.7430    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -1.0044    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    1.2256   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -1.5191    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -0.5646    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933    0.5497    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    0.5090    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.1826    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    1.6787   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -0.4259   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -1.8047    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -1.9138    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    2.6171    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -1.6710    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -3.6198   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -2.5711    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -2.0402    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955   -0.4409    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13711

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
14
11
8
2
13
10
4
7
6
12
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.28
11 0.58
12 0.28
13 -0.04
14 0.84
15 -0.14
16 0.49
2 -0.68
24 0.4
25 0.15
26 0.4
27 0.15
28 0.4
29 0.4
3 -0.68
4 -0.57
5 -0.47
6 -0.66
7 -0.85
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 donor
1 7 donor
5 1 8 9 10 11 rings
6 5 6 13 14 15 16 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>
3

> <PUBCHEM_CONFORMER_ID>
0000358F00000001

> <PUBCHEM_MMFF94_ENERGY>
45.9287

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.797

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410568466155821308
10618630 7 18333450962851673931
10922523 26 18334854974591198855
10967382 1 18338234980566622731
12032990 46 18334299794787581803
12382932 28 18263926712049474771
12932764 1 17703780448833278932
13296908 3 18335137583544647043
13581323 91 18334290985139601705
14144814 61 18410011031034944483
14252887 29 18262528099241953947
14325111 11 18410291393710311209
15219456 202 18413384328335002432
15375462 6 18410291427953998652
15442244 35 18267867168618401728
15775835 57 18130790130428650342
16945 1 18340756152255424452
17804303 29 18266465303998865950
17990270 104 18340202978032807602
19049666 15 18269267972065043440
20201158 50 18412262873682362106
20510252 161 18411981356273287641
20559304 39 18261398883335612932
20645477 70 18341043051992322519
21501502 16 18340769256110921832
23402539 116 18341038727276409199
23463225 33 18408606959155464471
23559900 14 18410286982910754068
2748010 2 18336820879785428629
31174 14 18201996663880546009
5104073 3 18409730642838058265
69090 78 18272928367002648359
7364860 26 18412826880762175550
74978 22 18194118521381134704
81228 2 18186525388833050105
9709674 26 18408888425241988938

> <PUBCHEM_SHAPE_MULTIPOLES>
290.85
6.38
2.3
0.79
2.81
0.41
0.04
1.14
0.63
-0.97
-0.15
-0.28
-0.03
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.978

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$