2175218
  -OEChem-04232411503D

 47 48  0     0  0  0  0  0  0999 V2000
   -0.0443    2.6350   -2.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -0.5593    0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.4881    1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    0.3024   -1.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    2.8532    0.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -0.0506   -0.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    3.3254   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    3.8864    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    2.4412    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    1.8483    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    2.3018   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    1.2497   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.8983   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168    1.6616   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -0.4450   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -2.3590    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    0.7882    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -2.8060   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -3.7272    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -4.1742   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -4.6348   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556    1.1405    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238   -0.0681    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045   -1.0729    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -1.1502    2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    2.7447   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    4.1587   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    4.5199   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    4.5060    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    1.6208    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    3.0307    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    2.5185    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347    1.2216   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    1.2259    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    2.6360    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -0.7582   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    2.7215   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -2.4622   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -4.0934    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -4.8808   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -5.7000   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    2.1404    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4471   -0.1915    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -2.1476    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.4704    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -2.0459    2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -0.6429    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 16 19  2  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2175218

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
24
52
64
14
33
46
31
59
66
70
65
53
49
18
48
39
51
25
62
50
60
67
40
19
35
13
21
32
15
41
55
72
9
63
22
7
68
54
71
44
28
34
58
57
36
43
11
37
10
47
42
69
56
23
5
27
20
38
12
30
26
2
29
17
8
16
3
61
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
11 0.62
12 0.12
13 0.09
14 -0.11
15 0.54
16 0.08
17 0.09
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.01
25 0.28
3 -0.36
32 0.37
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.73
6 -0.54
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 2 17 22 23 24 rings
6 13 16 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
002130F200000001

> <PUBCHEM_MMFF94_ENERGY>
63.651

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17762890361419679134
12553582 1 18266470815122356471
12788726 201 17398417242269744627
12839892 36 18265051521493514609
13140716 1 18194976355578739063
138480 1 18267030453291748535
14790565 3 18339082717101740972
14863182 85 18263663890411181789
14866123 147 18123461950471107394
14955137 171 18339078164995420466
15420108 30 18341888645147894215
15927050 60 18124040289281703644
16728300 4 17752176446100540794
17138139 8 17125333038697263175
19591789 44 18338796827093484620
20028762 73 18127974324163068487
21421861 104 18339941324451819321
23419403 2 17751054982278060949
23558518 356 17472134454694463956
23559900 14 18050565136592135375
3091708 16 8680405170777338293
38695281 34 18339643463799866377
469060 322 17765385995243800367
58807428 26 18268428108327149033
6287921 2 18271800198836030947
79837 15 17980767352497503427
81228 2 17542519232090162189

> <PUBCHEM_SHAPE_MULTIPOLES>
481.05
7.67
6.27
1.4
9.65
3.92
0.22
-3.89
4.08
-6.59
-1.43
-0.51
0.26
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1009.394

> <PUBCHEM_SHAPE_VOLUME>
270.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$