39385
  -OEChem-04192413093D

 36 37  0     1  0  0  0  0  0999 V2000
   -5.8432   -0.1113   -0.2540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    1.2621    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -0.8407    1.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    0.9715   -0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    1.4062    0.9234 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    1.8392   -0.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -2.3223    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.9512    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    0.2925   -0.3362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1304   -3.3599    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -2.8129   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -2.2270   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    0.9416   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    1.2182   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.0444   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    1.5167    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    1.9316    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667   -0.2814   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    1.1909    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728    0.2918   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    0.0266   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -4.3514    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -3.0808    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -3.4534    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -3.8200   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -2.1572   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -2.8424   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -3.2194   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -1.7739    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.6307   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048    0.9456   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -0.3993   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    2.2169    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    2.3957    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -0.9777   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    1.6451    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39385

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
62
65
55
42
47
35
29
18
59
68
53
38
66
14
57
36
43
16
39
13
54
20
60
50
49
25
32
40
63
11
19
67
58
22
48
46
12
44
52
15
56
5
69
41
61
45
28
31
37
17
3
8
21
27
26
23
4
30
51
9
10
24
6
7
2
33
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
13 0.08
14 0.04
15 -0.15
16 -0.15
17 0.37
18 -0.15
19 -0.15
2 -0.36
20 0.18
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.31
5 -0.71
6 -0.57
7 0.06
8 0.45
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
3 4 6 14 cation
3 5 6 17 cation
4 7 10 11 12 hydrophobe
5 4 5 6 14 17 rings
6 13 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000099D900000001

> <PUBCHEM_MMFF94_ENERGY>
51.3843

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.308

> <PUBCHEM_SHAPE_FINGERPRINT>
12532896 13 18266175222398005606
12553582 1 17834394519052477279
12592029 89 18335417975962784987
12788726 201 17561089073414553801
13009979 54 17629765560957919491
13052359 8 18118401988864011946
13083527 12 18043792222063268498
13140716 1 18408319990884323746
13533116 47 18340767053757900763
14955137 171 17985829233697283718
15238133 3 16414079565230437041
15375358 24 17095520695669526125
15502722 9 18336267851195859431
16945 1 18116430341298357874
1813 80 17838621058966609926
19422 9 18200316507450677513
204376 136 18260831561095012564
20567600 347 18408323306414225858
20600515 1 17192346734331648494
20645477 70 18338511937844412799
21054139 6 18268418221897782191
21524375 3 18408882971060336176
2255824 54 18337393716917446182
23419403 2 17757318913027916674
23559900 14 17842556241647812031
23598291 2 18057616364785336889
238 59 18339658775453001090
3060560 45 18333734649757953388
312423 11 18129387008068998977
33824 294 18408602556792874011
42630746 31 18411134723434247830
4340502 62 18186523228828009987
458136 41 18335149682383130400
474 4 18334299794128400308
5104073 3 18339930303892304801
59755656 520 18338228397025583364
6138700 20 18266184938163051870
633830 44 18272374208478276900
7097593 13 17765158267793371099
7364860 26 18270399378219991278
81228 2 17688302813044180320
81539 233 18187361038701371590

> <PUBCHEM_SHAPE_MULTIPOLES>
386.78
8.34
3.09
1.24
9.3
2.5
0.1
-3.65
-0.96
-3.68
0.34
-0.23
0.23
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.072

> <PUBCHEM_SHAPE_VOLUME>
223.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$