66900544
  -OEChem-04262419523D

 42 43  0     0  0  0  0  0  0999 V2000
   -0.0142   -2.8801   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    3.2167   -1.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    2.3313    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -0.3074   -0.0916 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7297    0.8812    1.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    1.5052    1.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -0.0188    0.6009 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.7847   -0.0179   -0.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -0.2949   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -0.7367    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    0.9459   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -1.0152   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -2.1774    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600   -1.8990    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -2.6192    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -2.1679   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    2.2204   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -0.7348   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -1.1546    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -2.4646   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -0.4380    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311   -1.7481   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148    1.0246    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    4.4885   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584    1.5320   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1394    2.5288    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    0.9374   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    0.9804   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -0.6730   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868   -2.2558    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -3.5235    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -0.9184    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -3.2527   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.3275    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -1.9901   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090   -0.3000   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    5.1894   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    4.4093    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    4.8614   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615    1.0827   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170    2.8900    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6730    3.0066    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
66900544

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.17
10 0.13
11 0.2
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.08
17 0.66
18 0.12
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.62
24 0.28
25 -0.14
26 -0.3
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.37
4 -0.52
40 0.15
41 0.15
42 0.15
5 -0.52
6 -0.57
7 0.91
8 -0.55
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
1 8 donor
6 16 18 19 20 21 22 rings
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03FCD24000000001

> <PUBCHEM_MMFF94_ENERGY>
85.5154

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.829

> <PUBCHEM_SHAPE_FINGERPRINT>
10937287 8 18265902534613100869
12403259 118 18409164446100805315
12633257 1 18335414686144456436
12978246 48 18339362959792128713
13140716 1 17898001576452745474
13878862 14 18114726158826808749
13944108 23 18263656064670000156
14117953 113 18341335483235595565
14251764 38 18195525019996290600
14251764 75 18264501756958368781
15081414 286 18336824187343081606
15142526 21 18187650232409865075
15238133 3 18334582343258125414
15475509 8 18339935844495172398
16760501 71 18408609145842236569
17810953 82 18410857637877261809
17980427 23 18199444658943883686
18335252 114 18266454313778637263
19301679 30 17396692095589167970
20511986 3 18272639169294872865
20715895 44 18341894052654307169
21033648 29 17916848219375528274
21298829 104 18412822486478226256
21304253 335 18342450465588246162
21315763 76 18341328908199600169
21864079 5 18267030624832127095
22122407 14 18263659398350332489
23559900 14 17703517614136381502
245318 6 18261972824690931621
25223398 141 16629947945431755511
2838139 119 18335135363832941797
3472631 163 18059851753697724215
3680242 22 18336827494124696435
397830 11 18042141912052379827
465052 167 11098440104885781635
474 4 18335136509687337331
5104073 3 17895754126791695275
513532 50 17988651735642762694
57724786 102 17822859796079118860
5895379 119 17988938785661011680
6328613 192 18191307277172661164
6371009 1 18270112414871896545
653340 110 18126000464468379977
9981440 41 17542496589223168282

> <PUBCHEM_SHAPE_MULTIPOLES>
489.89
14.04
4.28
1.2
18.94
3.72
0.02
11.09
-2.8
-2.47
0.58
-0.2
-0.1
-2.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.915

> <PUBCHEM_SHAPE_VOLUME>
271

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$