70540801
  -OEChem-05032423063D

 39 40  0     0  0  0  0  0  0999 V2000
   -1.2078   -2.4629   -0.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    2.5497    0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    0.9209   -1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -1.5828   -0.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    1.1029    0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -0.7324   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -2.0142    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    0.5305    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -0.4717   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    0.8353    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -1.3118   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    1.3992    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -3.1172    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -2.4930    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -0.9961   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    1.6211    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6939   -0.2112   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    1.0955    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    1.2620   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    1.9272    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    2.1491   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.1947    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -2.2860   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -3.4811    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -2.7567    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -3.9695    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990   -2.8180    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -1.6906   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -3.3339   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    1.7618    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -2.0125   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    2.6431    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -0.6197   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600    1.7056    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    1.2943    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    2.8906    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821    2.7886   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    2.6304   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505    1.1993   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70540801

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.09
11 0.47
12 0.47
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.57
2 -0.57
20 0.06
23 0.4
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.87
5 -0.54
6 0.11
7 0.37
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 7 13 14 hydrophobe
6 6 8 9 10 11 12 rings
6 9 10 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
24

> <PUBCHEM_CONFORMER_ID>
04345E0100000001

> <PUBCHEM_MMFF94_ENERGY>
67.9213

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18409449180466556749
10967382 1 18342453764117887169
1100329 8 18409443661851040714
12236239 1 17969214698252695080
12644460 14 18335709295036199945
12788726 201 17632024048368273769
13140716 1 18268997497021564147
14181834 199 18336272219525869846
14790565 3 18129395804215438145
14955137 171 17405462934323701522
15196674 1 18341611495567247397
15536298 74 18342736291166406490
16945 1 18198332060724264859
1813 80 17824810149661136298
19591789 44 17690563413193516715
19784866 9 18408317808982512312
20600515 1 17408803216605514530
20612939 158 18408602530827768207
20739085 24 18194990473163141329
21267235 1 18341618053893007863
21501502 16 18341610378670002649
2255824 54 18261674770707798290
2334 1 18342734118303169443
23366157 5 18114744837359957866
23402539 116 18200028585718071468
23463225 33 18340482249675198403
23559900 14 17916023443493526670
25147074 1 18272647914412458505
2748010 2 18343859992498289077
335352 9 18053663569255026717
34934 24 18201435934277393732
350125 39 18267306426115153252
3759504 43 17970350532133478640
394222 165 18334856121410874778
4340502 62 17676490575107088571
474 4 18041282157508209516
5104073 3 18338524045663208337
59554788 191 17978218370827141533
59755656 215 18342745117978321548
6138700 20 18410860933050744222
7097593 13 17830451683403750595
7364860 26 18340767057572956426
90316 7 17181644079578314746
9981440 41 18121215644010154618

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
8.33
3.27
0.99
1.35
1.42
0.02
-3.43
-1.18
-3.3
0.66
-0.36
0.18
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.242

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$