5371002
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
   -3.8222   -1.5776    0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -0.7765   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -0.7624    0.8625 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2463    0.3698   -0.6655 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5755    0.6060    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    1.7052   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -0.5405   -1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -2.1503   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    1.7878    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -1.8695    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    0.0303    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    2.9395   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.0810   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -0.4173    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519    0.7366    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338   -0.9299    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    0.5020   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    0.6677    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.6928    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -1.3352   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -0.5328   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303    0.4107   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -2.1130   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -2.9299   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -2.4779   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    2.7630    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -1.8023    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -2.8636    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -1.7954    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -0.1202    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205    3.8566   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    2.9409   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    2.9842   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    0.0567   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    0.6770    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    0.6903    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113    1.6937    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  6  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 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 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5371002

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
9
6
3
23
24
13
20
21
1
22
19
7
10
16
14
5
8
17
11
18
4
15
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 -0.29
12 0.14
13 -0.14
14 0.49
15 0.06
26 0.15
30 0.15
34 0.15
4 0.28
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0051F47A00000009

>  <PUBCHEM_MMFF94_ENERGY>
35.7674

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341320162960045452
10382601 240 18339358668966650640
11067466 332 18260835881995337430
11086676 242 18339353076771206792
11471102 22 18409158939461679721
12251169 10 18339633559584189155
12423570 1 17558800989358253982
12696612 119 18338231678005966469
12824470 246 16736341969287401714
12932764 1 18186524319533392879
14178342 30 18343017779455657395
14787075 74 17894906369594689050
16945 1 18123437666636487872
17041 49 18408887304729875793
18186145 218 18412550912012562179
20559304 39 18270407216878600673
20645477 70 18338799043713399391
20671657 1 18193279812878485004
20871998 22 18269556039980044670
21524375 3 17690565607663589125
2255824 54 18263091066248533197
23419403 2 17752170991165163228
2748010 2 17981857810719555376
7364860 26 18059867202452423341
81228 2 17978229357438309405

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.89
2.46
1.27
7.43
1.06
0.12
-1.97
-2.02
-0.81
0.2
-0.93
-0.18
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
601.453

>  <PUBCHEM_SHAPE_VOLUME>
179.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
