57572093
  -OEChem-12282222183D

 21 22  0     0  0  0  0  0  0999 V2000
   -2.1422   -1.2462   -0.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    0.6221    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -0.7634    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    1.0911    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660    0.1944    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -1.6375    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -1.1716    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    1.5025   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    1.0081   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.3627   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    0.6840    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    0.0792   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    2.1632    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -2.7123    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -1.9054    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    2.5790   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    1.6744   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -0.8069   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    1.6459    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    0.5483   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699   -0.8662   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
57572093

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 0.16
11 -0.18
12 -0.3
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
3 0.31
4 -0.15
5 0.03
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
6 1 2 3 8 9 10 rings
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
036E7AFD00000001

> <PUBCHEM_MMFF94_ENERGY>
36.8963

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413102870770587952
11132069 177 18411694404970375920
11206711 2 18410285939033163501
12032990 46 18339930401869449754
12932764 1 17346303899779273938
13024252 1 11746930997468804157
13380535 21 18339933605809525083
13380535 76 18409728443593509026
14144814 61 18408600349116302592
14325111 11 18410573976883438840
14993402 34 18113619010314513724
15219456 202 18201728301528706366
15536298 74 18270398283478474218
15775835 57 18409732824433543377
16945 1 18411129264430490403
18186145 218 18202286900896625456
193761 8 17762336916408296800
20201158 50 18413951680603469991
20645476 183 17822869691984500758
20871998 184 18200879607396015311
21501502 16 18266454313235415283
23235685 24 18409724058452745448
23402539 116 18271798025941158428
23402655 69 18269258085878724397
23463225 33 18262232231929995858
23552423 10 18190740838830011003
23559900 14 18272373079898370620
2748010 2 18338518508669706271
3312278 4 18411139134423540297
369184 2 16008743611007070209
43471831 8 18334007272691217178
528886 8 18410568483314169409
53812653 166 18343015592947778904
54173680 148 18120094141464760938
6333449 129 18413386544596071533
7364860 26 18197215837194708446

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.73
1.57
0.63
2.99
0.21
0
-0.93
0.47
-0.48
-0.03
0.07
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.516

> <PUBCHEM_SHAPE_VOLUME>
131.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$