54071934
  -OEChem-05032422013D

 25 26  0     1  0  0  0  0  0999 V2000
   -1.6303    1.4088    2.1791 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -2.0905   -1.8382 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -0.5225   -0.8646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    2.8971   -1.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230    1.1412    0.1259 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5295    0.2662    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861    0.3428    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -0.2283    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -0.0576   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    0.5376    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -1.0465    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.8758   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573   -0.2035    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -1.3702    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    2.1305   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -1.2252   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998   -1.1040    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    1.7644    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    0.0148    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    0.2916   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -1.4319    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662   -1.1322   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834   -0.0794    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646   -2.0082    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099   -1.6921    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  2  0  0  0  0
  4 15  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54071934

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.19
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.36
16 0.5
17 -0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.62
4 -0.56
5 0.49
6 -0.14
7 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 3 7 10 13 16 17 rings
6 6 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0339127E00000001

> <PUBCHEM_MMFF94_ENERGY>
38.7227

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16343696634332954850
11578080 2 18268690822918924633
11725454 13 15624253036480521121
12202030 40 17987230024448421150
12251169 10 17489585654015476834
12403259 327 16630532790875165243
12553582 1 18187085035787627522
12633257 1 16271935908213383371
13294875 104 15043062124813385905
13299463 15 15502665875199975832
13911987 19 16952562271230130020
14817 1 11938669985260817537
15653759 3 16773800272892533618
15906896 17 17390502995974621732
16945 1 17917716759908378769
17804303 29 17274557441894286222
1813 80 18408613551756216774
18186145 218 15140954024382919346
19049666 15 16054932879024751250
200 152 17240487974996854810
20361792 2 18260827102918628022
20671657 53 18115292479765054043
21713013 43 16370732534148766003
21731516 1 18260827077344022490
22112679 90 18338816545146071684
22802520 49 14851605470580585323
232386 152 17775010145164939143
23402539 116 17968382252186376494
23419403 2 17051552389130892305
23526113 38 16298667277888844040
23559900 14 17131847447201482036
23598288 3 17462016357842881444
23598291 2 18264511575152990777
23728640 28 17321802185276916066
6992083 37 18270414801442484393
81228 2 17824806863584081340

> <PUBCHEM_SHAPE_MULTIPOLES>
325.34
5.89
2.1
1.78
1.43
2.02
0.12
-4.02
-0.1
0.2
-0.82
-0.83
-0.26
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.476

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$