57938798
  -OEChem-05042413283D

 42 44  0     0  0  0  0  0  0999 V2000
    0.0383    4.6412   -0.0834 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -2.6617    0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220   -0.7832   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -0.0351    1.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    2.1650    0.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    2.6617   -0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509    0.4057    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    0.8755    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -0.3076    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.3658   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -0.9466    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -1.3509    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    0.9335   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -0.4095   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.5378    2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -0.1957   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.6881    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -0.8444   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -0.4641   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -0.9565    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    2.9909    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672   -1.1320   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -3.5599    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -1.1662   -1.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -1.6587    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220    1.6568   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -0.4442    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -1.6005    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    0.0369    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931    0.0906   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   -0.7769    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186   -0.3736   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -1.2477    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7667   -0.2189   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426   -1.8893   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008   -1.5204   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -4.5561    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -3.3164    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -3.6229    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2485   -1.4430   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -2.0302   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032   -0.3310   -2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57938798

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
6
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.31
11 -0.15
12 0.08
13 -0.15
14 0.08
15 0.37
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.36
20 -0.15
21 0.8
22 0.14
23 0.28
24 0.28
25 0.15
26 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.62
6 -0.62
8 0.41
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
3 4 5 8 cation
3 5 6 21 cation
6 5 6 7 8 10 21 rings
6 7 10 11 12 13 14 rings
6 9 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0374136E00000002

> <PUBCHEM_MMFF94_ENERGY>
113.9096

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.698

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 15682435901903949808
12173636 292 17904757782915220732
12236239 1 17676207931677674922
12363563 72 18342744039134414927
12553582 1 18408603673500332075
12788726 201 18261393291425174946
12892183 10 12103579549673955054
13540713 4 17827067717921646851
13544653 18 17418098728055818282
13782708 43 17632295623761748214
14022347 108 18336813265140677019
14251757 5 18334581226202618423
14386348 63 17704073980157904886
14508225 48 18411698785579016492
14790565 3 17906735795849754377
14863182 85 16532300588478313135
15475509 8 18271530806398785341
15961568 22 18337105770327659216
16752209 62 18261939766131896907
1813 80 18272646870113264301
19319366 153 17458894985949944363
19862831 5 17748828522792351658
20600515 1 18195218179127574289
20775438 99 17478016794859269455
20871999 31 18408605837899844927
21033650 10 17903104169752097644
21285901 2 18059580131027708143
21307412 95 18343303682486037823
23402539 116 18339919320769352333
23557571 272 18343575231845587456
23559900 14 18338510975181018000
238078 22 18409176514789653600
2838139 119 14345793872612340142
4280585 95 18410284852696418656
484985 159 16485023336382771070
621550 5 17775560918923584848
9709674 26 18122052380838322627

> <PUBCHEM_SHAPE_MULTIPOLES>
469.1
10.35
3.73
1.51
7.36
3.91
0.04
-7.59
-6.05
-2.99
0.32
0.92
-0.64
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.736

> <PUBCHEM_SHAPE_VOLUME>
262.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$