439378
  -OEChem-05092401013D

 26 25  0     1  0  0  0  0  0999 V2000
   -1.9675   -1.2196    0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    1.8110   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    0.5191    1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201    0.9348   -0.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743   -1.6915   -0.3202 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -0.8902   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -0.5470   -0.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2156    0.2576   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -0.1177   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    0.6161    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395    0.8453   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -0.5178    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -1.1553    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -1.7779   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -0.3053   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.5550   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483    1.1288    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    1.8119   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -2.4958   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -1.9654    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    1.6338    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    1.0529   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464   -1.3272   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -0.7321    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067   -0.5198    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.5595    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439378

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
11
15
32
44
35
12
27
29
17
19
34
16
7
42
24
5
38
6
13
31
2
43
21
18
41
14
23
22
40
10
9
28
39
30
25
33
4
37
8
20
36
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.66
11 0.3
18 0.37
19 0.36
2 -0.65
20 0.36
26 0.5
3 -0.57
4 -0.73
5 -0.99
7 0.33
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0006B45200000001

> <PUBCHEM_MMFF94_ENERGY>
17.2395

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409166593415388269
12162725 195 18131073684311911657
12251169 10 18187076282607069016
12932764 1 17704070728513857151
13296908 3 18409172099558037503
14325111 11 18410295800546963751
15775835 57 17346309431929344276
18186145 218 18341055103717611813
190213 19 18408603647888556069
20528008 55 18411418414867199855
20645477 70 18201999876579647111
3248919 1 18335693979161749014
449060 50 18410576222908800085
449060 62 18272939344585460020
522135 26 9511466623520962805
69090 78 18413103970588125439

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
7.79
1.42
0.8
4.52
0.03
-0.13
0.57
-1.17
-0.81
0.1
-0.38
0.05
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.754

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$