71132285
  -OEChem-04232405153D

 39 40  0     1  0  0  0  0  0999 V2000
    1.1647    0.5303    2.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    0.0190   -2.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -1.3547   -0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1297   -1.5070    0.7722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2226   -2.3717    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    0.0777   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.5747    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -2.9491    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -2.2909   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    0.3942    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.7008   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323    0.6455   -1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    0.8178    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    0.1422   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    1.2374    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    1.9536   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    2.1259    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    1.1114   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    2.6938   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -1.5727   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -1.3006    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -2.2303    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -3.3917    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -3.3635   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -2.9994    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -3.6069    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -1.3726   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -3.1281   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -2.3519   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -1.4560   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    0.0836   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    0.3993    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    1.9968    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075    2.3960   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974    2.6968    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    1.7709   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786    3.7110   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    1.2545    2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -0.6989   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71132285

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.45
39 0.45
4 0.14
6 -0.14
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 8 hydrophobe
1 9 hydrophobe
6 6 12 13 16 17 19 rings
6 7 10 11 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
31

> <PUBCHEM_CONFORMER_ID>
043D647D00000002

> <PUBCHEM_MMFF94_ENERGY>
55.7679

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18049472294848285397
10498660 4 18336258033243668317
10764073 3 16410467716820322995
11640471 11 17603852404016113692
128993 33 18264499394377845429
13132413 78 17332791761220911202
13294875 104 18196639706123208466
13693222 7 18261669255832263293
13764800 53 18408604755932174297
13965767 371 17678437689635340540
14181834 199 17833252143666775258
14386348 128 18265347130690709380
14614273 12 18261662740609624279
14713325 29 17389988661410151382
14817 1 16044859286740633586
16945 1 18057615269589560970
17134986 127 18192150395451468709
17357779 13 18056749056548909911
17357990 137 17603303748220125740
18186145 218 18271538511295671300
18981168 100 18336826390312871809
20510252 161 18265044915358799715
20600515 1 17829316239783826127
20671657 1 18119805811619473242
21524375 3 18118690920014445187
22802520 49 17846503638240648904
23114952 82 17843143617027653988
23402539 116 18051961804175064758
23557571 272 18270115863007253556
23558518 356 18116699739122892763
238 59 17904192638465347061
2637199 183 17699867128331971313
2748010 2 17988066898266702233
350125 39 18335702676724231195
5262128 65 16844995832402599640
549884 4 17773310136821839504
6049 1 17917436457605536956
6442390 28 18265636345704805723
74978 22 18196646307029220515
81228 2 18265905837453695987

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
5.57
3.01
1.78
1.7
0.9
0.1
-1.56
2.29
-2.88
-0.32
1.12
-0.41
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.708

> <PUBCHEM_SHAPE_VOLUME>
212.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$