8400
  -OEChem-05092408563D

 28 29  0     1  0  0  0  0  0999 V2000
   -0.1938   -1.3631    1.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    1.5288   -0.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -0.7742    0.0356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9416   -0.3703   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    0.4056   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    0.2168   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    0.0363    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.4155   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.0192   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.2722    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    0.4088    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -0.0428   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095    0.3694   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -1.2000   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    1.0915    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   -0.1445    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -1.5368   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    0.0883    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -0.7325   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -1.8572   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    2.2415    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    0.7329    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123   -0.0727   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    0.6605   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -1.8742    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -2.1610   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621    1.9129    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576   -0.2850    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 25  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8400

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
15
17
11
9
14
6
8
10
13
4
2
18
7
12
5
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
3 0.48
4 -0.14
5 0.42
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
6 4 7 8 11 12 13 rings
6 6 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000020D000000003

> <PUBCHEM_MMFF94_ENERGY>
44.234

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18411976966304598677
11471102 20 18412544314884766804
11543360 7 17274819194249135747
12107183 9 16983517654567270938
12236239 1 17989205937095603535
12670546 56 17561079189871807568
13167823 11 17561362885209531815
13675066 3 18113622304311699921
13760787 19 16917350333223735134
14004511 7 18202288000065082377
14251717 144 18202281394759088638
14943859 89 18040714779295890843
15375358 24 18259983799296687666
15653759 3 16443065023552620333
15848702 151 18131074779317653807
17834072 33 17704067430015981524
18186145 218 18333449845917518914
19026448 5 17489870435858366910
19489759 90 15769776836036647667
200 152 17775281668565255396
20279233 1 18040154023981086922
20645477 70 18412261701525984326
23175994 123 17967819344787262413
23402539 116 16630522908777727353
23402655 69 18131634469528047124
23559900 14 14979690848981917180
265663 24 17489587861406971351
26918003 58 18334295370591244624
296302 2 18060701714534550684
300161 21 17561076999385660880
474 4 18198898309065448408
5104073 3 18201435913035030138
542803 24 17489591164194649833
573450 72 16988560173953539399
633830 44 18334295348952871135
69090 78 18343299279621780166
9971528 1 18202565069096554188
9981440 41 17193172961338285433

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
9.75
1.25
1.08
0.61
0.07
0.14
0.62
-0.47
0.89
-0.03
-1
-0.08
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.049

> <PUBCHEM_SHAPE_VOLUME>
173.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$