70416092
  -OEChem-04252411453D

 49 51  0     1  0  0  0  0  0999 V2000
   -3.6615    1.5208    1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    2.3699    1.2339 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -1.1564    1.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    0.3180   -1.5601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6959   -0.6985   -1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    1.7261   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    0.8164   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -0.0212   -2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    1.7190   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024    0.7394   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -0.2013   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    2.4626    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -0.1059   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.5691    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -1.3511   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    3.4390    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -2.3224   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -0.4364   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -0.4431    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -3.5655    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -0.9096    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.9160    1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -4.5530    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    0.4445   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -1.4278   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -1.2877   -2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    2.2540   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    2.3036   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -0.8033   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629    0.6173   -3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    0.4968   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -0.3971   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -1.0721    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -1.8676   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005    2.9411    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    3.0204    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    3.7172    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    4.3722    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -2.6228   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -1.8359    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -0.2600   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -0.2861    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -3.2754    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -4.0593    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618   -1.1091    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.1231    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -4.8890   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -5.4328    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -4.1002    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 21  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70416092

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.12
11 -0.14
12 -0.03
13 0.14
14 0.62
16 0.14
18 -0.15
19 -0.15
2 -0.54
21 0.16
22 0.16
3 -0.62
35 0.37
4 0.14
41 0.15
42 0.15
45 0.15
46 0.15
6 0.14
7 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
4 13 15 17 20 hydrophobe
6 2 7 9 10 12 14 rings
6 3 11 18 19 21 22 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
5

> <PUBCHEM_CONFORMER_ID>
043276DC00000005

> <PUBCHEM_MMFF94_ENERGY>
47.9045

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18060127700940657670
10906281 52 17988096525500294837
11221954 11 10734508417201326399
114674 6 16390720886996074507
11552529 35 18411693327055456042
11578080 2 17968918898932565589
12539773 59 17897148140243143651
12633257 1 18199206121034507387
12670546 177 12036318046957777470
12824470 246 18115027518948152639
13140716 1 17988933283782051601
13631057 29 18046356498296995526
14081887 123 18129943364751755178
14178342 30 18129955464043958309
14787075 74 17831307460201243836
15163728 17 10015037528741045410
200 152 17023187055366962204
20600515 1 18339655472322886420
20681677 274 18194963169702066847
20775530 9 17898851519941476139
20905425 154 17761784261555086575
21452121 71 18335139842544717308
21650355 55 18342736265249429417
23184049 29 18193842767443261175
23419403 2 17976228525284575237
23559900 14 18118115012250291277
238078 22 18335708268971565030
35225 105 17985522495168868467
392239 28 18267011933704057232
474 4 13183026210970745614
58807428 26 17838075714337095753
602551 16 18411982430115299242
81228 2 17772210638416750653

> <PUBCHEM_SHAPE_MULTIPOLES>
457.5
7.43
4.1
1.82
4.92
2.6
0.32
4.68
-1.87
-3.63
-2.32
0.59
-0.3
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
964.633

> <PUBCHEM_SHAPE_VOLUME>
254.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$