7345532
  -OEChem-05042411243D

 42 44  0     0  0  0  0  0  0999 V2000
   -1.6004   -0.1685    1.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -3.3389    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -2.4046   -1.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.4964    1.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    1.2190    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    1.0508    2.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    0.3064   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.9874    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -0.8379    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    1.1358    1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    2.5968    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773    0.7900   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.2679    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    3.0534   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    2.1656   -1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -2.2500   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -1.4148   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    0.7956    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841    0.7111   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963   -1.4993   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739   -0.4364   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -2.5626   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223    1.8475   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.3983    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    2.0352    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -1.5640    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    1.5785    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.7867    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.2962    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    0.1167   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    4.1178   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412    2.5444   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    1.6891    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -2.3862   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237   -0.5156   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -2.3402   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -2.7737    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -3.4802   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1593    1.7911   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    2.8078   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7234    1.8360   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -4.1735    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 42  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 16  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
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7345532

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
71
74
92
87
75
95
73
104
45
90
84
93
47
44
89
53
33
78
63
94
51
100
48
68
18
35
42
91
85
79
37
22
69
55
25
49
31
83
50
80
102
67
30
38
59
61
99
36
34
13
21
39
40
96
52
101
26
54
86
98
77
97
72
19
3
32
76
88
64
16
27
43
9
105
62
15
14
6
70
56
46
23
57
4
66
8
81
82
28
1
12
58
41
29
7
103
11
5
10
65
60
17
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.28
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.81
17 -0.14
18 -0.15
19 -0.14
2 -0.65
20 -0.15
21 -0.15
22 0.14
23 0.14
26 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.05
42 0.5
5 -0.15
6 0.26
8 -0.09
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 16 anion
5 4 5 7 8 9 rings
6 13 17 18 19 20 21 rings
6 5 7 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0070157C00000002

> <PUBCHEM_MMFF94_ENERGY>
55.3481

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18118959432853735765
105312 117 17534927461083569412
10764073 3 17767357437278311242
11370993 70 18193551396608472212
11578080 2 15720265866952579622
11720765 8 18117825608843144652
12363563 72 16200432463983044985
12553582 1 17417824945344358131
12788726 201 17416708876697102617
12892183 10 9078848341760542300
13004483 165 17755843244170349690
13134695 92 16372662112978559378
14429115 67 12319451117647861245
14468879 13 17895478154074188017
15163728 17 16806184292255780828
151778 21 18409169904961741695
16752209 62 17131841936726695361
17921350 177 17462253890745235509
17980427 23 17973971168195010256
192875 21 18059572417361558231
20775530 9 15336346002335271244
21315764 21 18335980853318597633
21864079 5 17531793681061494877
22393880 68 18269842071917193228
23557571 272 17024324117719474451
23559900 14 18272078383973209819
238 59 18262248840521063224
25222932 49 16627964477999720191
26353 1 18118981187031732900
2838139 119 17461448207011795100
3004659 81 18271238318440346319
312425 83 18261106366277650437
340366 18 18338789010305760055
4098825 35 18187936092152279323
4280585 95 18196660601493285046
46194498 28 18333447629914698909
474 4 16878501370742685557
49207404 50 12468629479328118065
5281201 14 18333448729605687253
5895379 119 18188752964609511201
633830 44 17967523542163311097
7808743 9 13624118403124591790
8988823 20 10231748982006946745

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
9.28
3.33
1.77
8.37
1.01
0.54
-1.91
-5.41
-2.97
-0.78
-0.15
-0.56
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
981.719

> <PUBCHEM_SHAPE_VOLUME>
248.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$