46931944
  -OEChem-05102418053D

 44 44  0     1  0  0  0  0  0999 V2000
   -3.1064    0.0028   -0.5740 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924   -1.6078   -0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010    0.2797    0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    0.7402   -1.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    2.2330   -1.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -0.0168   -0.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    2.2989    1.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    0.1776   -0.0365 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7637   -0.6786   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    0.3832    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645   -0.5298   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    1.6634   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112    0.4550   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.3776    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857   -2.4617    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    1.6167    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042    0.5921   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038   -1.2406    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -0.2558    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -3.9009   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370    1.6269    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -0.1265    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -0.4181   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.7384   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -0.1628    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    1.4563    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -1.0048   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    1.1173   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -2.1472    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -2.2719    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -2.2733    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734    2.0392   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    2.2112    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    3.2897    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    1.8162    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642    1.3576   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513   -1.9004    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7575   -0.1494    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497   -4.1116   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -4.0968   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -4.5893    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6814    1.0214    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980    1.1904    2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863    2.6462    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46931944

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.24
10 0.27
11 -0.14
12 0.57
13 -0.15
14 -0.15
15 0.28
16 0.28
17 -0.15
18 -0.15
19 -0.15
2 -0.55
27 0.36
28 0.15
29 0.15
3 -0.55
34 0.37
35 0.37
36 0.15
37 0.15
38 0.15
4 -0.7
5 -0.57
6 -0.9
7 -0.8
8 0.33
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
6 11 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
02CC1FE800000001

> <PUBCHEM_MMFF94_ENERGY>
30.4995

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 10159699118757508786
10906281 52 17988094308980359893
11405975 8 18339643442388294465
12616971 3 17821449062678611790
12633257 1 18409168805423538807
13140716 1 18340768242746527361
13167823 11 17968089833285199802
14251764 18 18412548708726254297
15142383 8 17677331606617846293
15238133 3 18201454544782741449
15537594 2 17895196575976538490
15788980 27 17385437709388027806
1601671 61 18202283585208129748
19141452 34 18408887325903973159
200 152 17386000634020005552
20281475 54 18261107508580370366
21033648 29 16917055668582112034
21421861 104 17970905566689540538
21424621 283 15912501078517926115
220451 1 18187086148637701214
23402539 116 15936400122819205134
23558518 356 18191592071536495363
23559900 14 18119796148391352911
23598288 3 18058735852643545623
23622692 118 18197209459294835759
23622692 88 18412548687156452781
25147074 1 18262529220270434293
5104073 3 18339639048652510328
53777708 50 18191312786982426301
5486654 36 18261678176785565355
7226269 152 17846500279850757969
7495541 125 16950861270084971885
90127 26 17274818090838205810

> <PUBCHEM_SHAPE_MULTIPOLES>
402.58
13.29
2.85
1.29
1.52
2.41
-0.01
-0.67
-4.64
-3.77
-0.27
-0.57
-0.39
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.332

> <PUBCHEM_SHAPE_VOLUME>
242.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$