23615311
  -OEChem-10012103393D

 21 20  0     1  0  0  0  0  0999 V2000
    1.2849    0.9726    1.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4158    1.7065 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3222   -2.3300   -0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -0.6737   -1.5032 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4196    0.1426    0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    0.9903    0.2928 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7785   -0.4399   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    0.0311   -0.1967 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1206    0.7698    0.0750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4287    0.7974    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    2.1246   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -1.3763    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -0.0020   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912    0.4092   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.0913   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    1.8672    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    0.7010    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.8659   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    2.5543   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    2.0385   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    1.6297    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  CHG  3   2  -1   4  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23615311

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.11
12 0.91
13 0.91
14 0.91
2 -0.9
21 0.4
3 -0.9
4 -0.9
5 -0.9
6 -0.9
7 -0.9
8 -0.11
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 2 3 12 anion
3 4 5 13 anion
3 6 7 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0168574F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.3393

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.008

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18335430019156974325
12138202 97 18339081617663518214
12423570 1 13789150751988882219
13380536 243 18113338617490181220
13380536 305 18261402160290268533
14648413 74 18120100725849929716
14993402 34 18259982682389127396
15775835 57 18113896057032106053
16945 1 18337966622467493886
18186145 218 18411420604957870013
18511873 20 18334290976913534104
20233049 118 17604140437397674020
20511035 2 18055067920344446844
20645476 183 17169008788362658638
20653085 51 18339088189000267673
21501502 16 18119812670972395492
22802520 49 17844807182077797135
23235685 24 18259705588384560009
23402539 116 18341038649750882372
23559900 14 18335708256793453924
2748010 2 18119539974623936100
276578 36 17968095291718654219
3060560 45 18339350877985237471
5084963 1 18341893008729444677
528862 383 16951112976891053466
528886 8 18411419488308310993
81228 2 17173220076752698515

> <PUBCHEM_SHAPE_MULTIPOLES>
247.03
4.48
1.81
1.19
1.99
0.34
0.14
-1.2
-0.69
-0.09
0.01
-0.23
0.23
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.663

> <PUBCHEM_SHAPE_VOLUME>
143.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$