128419
  -OEChem-05102401073D

 34 34  0     1  0  0  0  0  0999 V2000
    2.7709   -1.3064    0.0118 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.3060    0.0105 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.7190   -0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -0.7189   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    2.3996   -1.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    2.6960    0.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    2.7054    0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.4024    1.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -0.8617   -0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322   -2.8951   -0.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.8966   -0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -0.8150   -1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -0.9206    1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732   -0.9156    1.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    0.6961   -0.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2822    0.6966   -0.7457 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0018    1.0203   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    1.2847    0.6797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2852    1.2900    0.6730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0054    0.9684    1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    1.1084   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    1.1115   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    0.4354   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.9752    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.9883    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    1.5720    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    2.5739   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    2.8606    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    3.0695    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -0.5593    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -1.0615   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -3.5036    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -3.4833    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -0.9655   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128419

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.77
11 -0.77
12 -0.77
13 -0.7
14 -0.7
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 1.51
20 0.28
27 0.4
28 0.4
29 0.4
3 -0.55
30 0.4
31 0.5
32 0.5
33 0.5
34 0.5
4 -0.55
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
4 1 9 10 13 anion
4 2 11 12 14 anion
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0001F5A300000001

> <PUBCHEM_MMFF94_ENERGY>
-5.7666

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.368

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17486527959417887057
12553582 1 18413114960855710235
13024252 1 15288209340532644780
14817 1 13701506700101028273
15001771 113 18410577288012963333
16945 1 18342738515764222017
20645477 70 18194669583171263407
21452121 199 18265044924091288915
21452121 71 18270132308584684108
21731516 1 18340498823553242427
22344851 12 16555663956058489633
23402539 116 17095528357859293606
23419403 2 17771590578003308033
23557571 272 18116413874704773656
81228 2 18189048694618853345

> <PUBCHEM_SHAPE_MULTIPOLES>
348.86
5.03
2.92
1.58
0.01
0.04
-0.11
4.29
0.36
0
0.16
0
-0.46
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.121

> <PUBCHEM_SHAPE_VOLUME>
210.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$