86418
  -OEChem-04262420113D

 27 28  0     0  0  0  0  0  0999 V2000
   -4.9980   -1.1150   -1.2394 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0436   -2.7423    0.4187 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7457   -1.1607   -0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.2298    0.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.0597   -0.8907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.8148    0.4652 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055   -1.6054   -0.0629 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4965    0.7035   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    2.4898   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    0.8354    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    2.4397   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    0.4708    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    0.2908    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -1.0578    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    1.1281    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -1.5325   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -0.6193   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    3.3444    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    2.5489   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    1.7025    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    0.1099    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    2.6816   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    3.1511   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.1584    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -1.7569    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    2.1935    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -2.5879   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
86418

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.51
11 0.25
12 0.55
13 -0.14
14 -0.15
15 0.16
16 -0.15
17 0.49
2 -0.52
24 0.4
25 0.15
26 0.15
27 0.15
3 -0.52
4 -0.79
5 -0.7
6 -0.45
7 1.04
8 -0.62
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001519200000001

> <PUBCHEM_MMFF94_ENERGY>
46.6933

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18131348575573301423
11221954 11 12616184076977650382
11578080 2 18058717027407015296
116883 192 18264203625834421900
12553582 1 18191602864831586274
13083527 12 18263064571207142664
14250199 8 18260550064859548349
14576447 43 18341612646133199278
16945 1 18194411206148752169
18186145 218 17531242881443427017
20281475 54 18129381669651756643
20369508 70 17417238961755511249
20626108 58 18341035333646006082
20645477 70 18335416932697422435
20671657 53 18409730621220809142
21501502 16 18342746221457978945
21634736 98 18410862070415347702
22802520 49 18041007288133437817
23114952 82 18040995188989006109
23419403 2 17840831180596821088
23532345 88 18410289237478259029
23559900 14 18267014127883783689
23598291 2 18341626896829678745
2748010 2 16969434491184212520
3082319 5 18337675312316557085
5281201 14 18260257573671395629
5374978 207 10087376551159857663
633830 44 17821728330395716073
6338986 31 18264490590185031482
7364860 26 18341610485828264768
81228 2 17902238819277212592
93112 12 18334859450078950951
9709674 26 18263645237352488227

> <PUBCHEM_SHAPE_MULTIPOLES>
315.08
7.48
2.56
1.12
5.31
0.26
0.04
3.55
-3.28
-2.67
-0.22
0.14
-0.18
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.881

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$