4511961
  -OEChem-04252413123D

 45 47  0     0  0  0  0  0  0999 V2000
   -1.4413    2.8505    0.0846 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    4.3935   -0.2278 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -0.9786   -1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.0616    0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938   -1.3667   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    1.0019    1.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    1.6368   -0.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    2.4868   -0.4829 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270    1.1920   -0.5702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    0.5755    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    0.2979   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    1.9248    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077   -0.3770    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    1.4457   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647    2.6334    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905   -0.9312    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685   -0.7473   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -1.0122   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -1.8558    1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118   -1.6719   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7942   -2.2262    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    2.7750   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -2.2216   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    0.5280    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -0.8693    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549   -1.8138    1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860   -2.9656    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -2.6429   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452    2.2975    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    3.7199    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    2.4332   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -0.6537    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -0.3251   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    0.7624   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314   -2.2876    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9262   -1.9605   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6064   -2.9461    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    3.2168   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    0.7857   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -2.0433   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -2.9535   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -2.5957   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133   -1.6924    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -3.9126    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -3.1809   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 22  2  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  2  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  2  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 38  1  0  0  0  0
  9 24  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4511961

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
35
17
50
73
62
30
67
54
4
38
41
63
58
45
13
23
6
40
47
52
61
36
28
49
70
44
22
55
65
59
79
15
19
32
60
53
80
31
68
43
48
29
12
42
46
5
24
56
76
39
9
25
10
27
78
7
71
74
75
11
66
16
33
8
21
57
51
77
64
69
3
34
26
2
18
14
37
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.08
10 -0.05
11 -0.09
12 -0.14
13 0.05
14 0.1
15 0.18
16 -0.15
17 -0.15
18 0.81
19 -0.15
2 -0.38
20 -0.15
21 -0.15
22 0.5
23 0.28
24 0.71
25 0.05
26 -0.15
27 -0.15
28 -0.01
3 -0.43
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.37
39 0.37
4 -0.57
43 0.15
44 0.15
45 0.15
5 -0.28
6 -0.57
7 -0.49
8 -0.43
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
5 1 10 11 12 14 rings
5 5 25 26 27 28 rings
6 13 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0044D8D900000001

> <PUBCHEM_MMFF94_ENERGY>
74.6761

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.316

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 16182680092923345071
117089 54 18336837390068054434
11756154 67 18411420575526705910
11796584 16 17313657265527001859
11963148 33 17977946014478489791
12107183 9 18268158565249959969
12403259 226 18408038511512587949
12403260 363 18412261748733129575
12422481 6 17846502500121827447
13140716 1 18340210678498031113
13533116 47 18337391655353892433
13785724 45 18340218405196340028
14347332 77 18411134749604867925
14420673 8 18123472670435509362
15927050 60 17836089244522675254
17349148 13 18272939344585479615
17492 89 18409731776424463408
19319366 153 17975701898529706388
20771845 140 16773526581008876879
21033648 29 17774141419305020498
21279426 13 18187638107748427445
21682296 61 18341615880154525863
23559900 14 18336255813072740601
23569914 152 17977067247395126007
23569914 2 13181060125800256643
345986 75 17917440859968628289
34797466 226 16154549951573175221
3680242 22 18340497750275577227
392239 28 18338806615255699067
44062 13 18263362499534112125
50009960 94 17969478555078639570
5104073 3 18343302539533639456

> <PUBCHEM_SHAPE_MULTIPOLES>
545.51
13.04
4.59
1.17
0.02
3.45
0.16
-11.49
2.15
2.07
-0.24
0.06
-0.57
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1153.922

> <PUBCHEM_SHAPE_VOLUME>
307.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$