44254797
  -OEChem-05082414113D

 28 28  0     0  0  0  0  0  0999 V2000
   -0.6072   -1.8936    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    2.6505    0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963   -0.6528   -1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -0.3125    0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    0.3165    0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.7782   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -0.0299   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -0.6881    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664    0.1218    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    1.2880   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    1.5408    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495   -0.9823    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -0.0721   -1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.1410   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -0.3670   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391   -1.7651   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    1.0124    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -0.7288    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    2.0680   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -0.0262    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -1.5248    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602   -1.5662    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535    0.8868   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -0.6951   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    0.1088   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    0.7120   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.0305   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -0.8040   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44254797

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
40
16
43
12
39
11
19
42
23
20
28
33
5
37
36
15
35
31
2
29
17
21
10
30
32
7
14
13
3
4
22
41
34
25
38
26
18
9
27
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.14
11 0.62
14 0.06
15 0.66
19 0.15
2 -0.57
28 0.5
3 -0.65
4 -0.57
5 -0.42
6 0.14
7 -0.12
8 0.62
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
3 6 12 13 hydrophobe
5 5 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02A3464D00000001

> <PUBCHEM_MMFF94_ENERGY>
9.9174

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15936694847274235827
11680986 33 18122061176467017561
12032990 46 18411421734555159859
12119455 92 10231762149711868897
12251169 10 11599999972767026805
13760787 19 16805313393157766243
13862211 1 18410005563800663115
14911166 2 18335973234188980895
14993402 34 17967532371909144638
16945 1 18337943576242708843
18186145 218 17967812773202300285
187816 3 18334293162656424247
19026448 5 15357684293436268985
19141452 34 17632295696580811783
200 152 17894628145549505506
20645476 183 17240762912669701451
20871999 31 18335986389215197484
21029758 11 18343012320140799985
21029758 27 18260556649060302285
22713019 99 18273208716428863263
23402539 116 18341887472452998006
23493267 7 17313375717598968529
23557571 272 18201167537745365244
23559900 14 18409444813334090888
2748010 2 18045770454536362793
3286 77 16558741338859400298
43471831 8 18262797346209915642
7364860 26 18055069019524200592

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
8.27
1.63
1.02
5.05
0.91
-0.17
-3.11
-1.68
-0.48
0.21
-0.11
-0.16
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.887

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$