69707199
  -OEChem-04232418383D

 45 47  0     0  0  0  0  0  0999 V2000
    1.5221    1.1232    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7352   -2.3611    0.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    1.9488    0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    0.5798   -0.5919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -1.5731   -1.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171   -0.2405   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178   -0.3508    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855   -1.6012   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -2.6445    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4431   -1.4745    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    0.8001    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    0.6804   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.8126   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    1.7804   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    3.0128    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    3.0281    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    1.1299    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.1044   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052   -0.6010   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -0.5647   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828   -0.2797    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954   -1.2728   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415   -0.4281   -2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731   -0.9515    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -1.4481    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7004    0.4159   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    0.2271   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -2.1684   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7046   -1.4421   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467   -3.4719    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -2.9797    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -1.5737    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2305   -3.2393    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    1.2834   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    2.7991   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    3.9169    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    3.9390    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    0.6831   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    0.0719    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884   -1.6663   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476   -0.9132   -2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.6347   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070   -0.8781   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399   -1.0889    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -1.9712    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 20  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  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 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69707199

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
39
19
62
11
28
41
2
60
10
29
27
72
26
69
70
49
63
24
5
66
73
50
36
38
3
8
67
17
6
48
51
43
21
18
13
20
12
46
59
30
55
25
42
31
57
15
44
34
32
33
45
14
4
56
68
23
61
64
7
22
54
35
53
47
9
71
58
37
65
52
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 -0.29
11 0.34
12 0.07
13 -0.14
14 0.2
15 -0.15
16 0.16
17 0.57
18 0.12
19 -0.14
2 -0.9
20 0.48
21 -0.15
22 -0.15
23 0.14
24 -0.15
25 -0.15
3 -0.62
32 0.15
33 0.36
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.55
40 0.15
44 0.15
45 0.15
5 -0.56
6 0.14
7 -0.17
8 0.27
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 4 donor
1 5 acceptor
6 18 19 21 22 24 25 rings
6 2 6 7 8 9 10 rings
6 3 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0427A5BF00000001

> <PUBCHEM_MMFF94_ENERGY>
64.8552

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 12894809016627787508
11545043 162 17988923323768118856
12166972 35 17822013163794045087
12236239 1 18040719113651076668
12293681 160 11602811393923969213
12422481 6 17346607404102422911
12596602 18 18260264153540245656
12760667 363 18409445904002745411
12788726 201 18335712658259446874
12969540 114 12973884840102662434
13540713 5 18265354922305482989
13675066 3 17560796590078096708
13782708 43 17775286045374801062
13862211 1 18342171211320910279
14420673 8 18053948342909428574
14866123 147 18410297983018357905
15042514 8 18412265012950966013
15188451 53 18341040865573984398
15250474 111 18113616734182541002
17138139 8 17677045858248819218
17857418 61 18113615668924876834
1813 80 18259984890176690068
18222031 100 18410855494514423605
193927 3 18341338863263619493
20028762 73 18272085041046685022
21033648 29 17202748316236025656
21315759 148 17846216614677596002
21682296 61 17631464388048532302
2303208 19 17417539021208673374
23559900 14 18262512727796977497
23569914 152 13482739800954203210
3004659 81 17603580842293420642
312425 54 17560810887649698491
465052 167 18338241569183975351
5104073 3 18272653458588114608
559249 180 18335415747713515229
5718773 13 18196647609328159623
57724786 102 14620505770986356218
59682541 52 14129602351482066138
59755656 215 18341331085652710311
7970288 3 18335136526740840027
86090 222 17274003301383520550
960060 61 16515683364241434726

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
15.05
2.9
1.48
8.65
1.12
-0.22
-11.98
0.7
-4.13
0.62
2.06
-0.39
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1050.069

> <PUBCHEM_SHAPE_VOLUME>
265.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$