5459862
  -OEChem-04262412103D

 19 18  0     1  0  0  0  0  0999 V2000
   -2.6470    0.2258    0.0309 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -0.2213    0.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -1.7381   -0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -0.2651    1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    1.5842   -0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    0.7673    1.3250 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3012   -1.0604   -0.4651 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4436    1.2849   -1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -1.1105    0.1350 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7953    0.1198    0.6950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2625   -0.7815   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    1.1950   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -1.8319    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    0.5685    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.7009   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -0.1002   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    1.6612   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -1.9373   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5080    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  2   6  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5459862

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.37
10 0.34
11 0.28
12 0.45
17 0.06
18 0.4
19 0.4
2 -0.55
3 -0.68
4 -0.68
5 -0.57
6 -1.03
7 -1.03
8 -1.03
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00534F9600000002

> <PUBCHEM_MMFF94_ENERGY>
20.5767

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.733

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18341902908444400297
10857977 72 16588319275794547925
12162725 195 18260257551690221389
124424 183 17387111105744918512
12696612 119 17967814954987684116
12932764 1 18041285357317062019
15775835 57 18338240465298219869
170605 34 18260551177277053524
19973954 147 18336826373233424349
20671657 1 18342740723847164062
21028194 46 18341322387916700210
21524375 3 18192993940329795860
230 275 18341045229418993274
23552423 10 18270683065216077463
3248919 1 18343295955596537883
8030462 33 17418089897592267673

> <PUBCHEM_SHAPE_MULTIPOLES>
209.72
5.84
1.52
1.07
2.14
0
-0.17
1.36
-0.46
-0.66
0.46
0.04
0.11
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.031

> <PUBCHEM_SHAPE_VOLUME>
131.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$