23079576
  -OEChem-04242413183D

 31 30  0     1  0  0  0  0  0999 V2000
   -1.4678    1.4202    1.3473 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7334    1.8093   -0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -0.3678   -0.1812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4082   -0.5810    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    0.3000   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -1.3085    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145   -0.0088    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -0.6824   -1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    1.0987    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605   -1.1755    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435   -1.4542    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    0.9502   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -0.4159    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -1.6369    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    1.3551   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    0.1686   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -2.3512    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -1.1410    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    0.1570    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -1.7063   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -0.0039   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -0.5795   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.1585    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -1.4555   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -1.8453    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -1.7119   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   -2.1615    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -1.6089    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    0.8229   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    0.7776    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    1.9913   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23079576

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
41
5
45
13
38
26
29
32
18
10
19
33
44
43
20
36
22
31
30
40
28
23
37
9
27
15
24
2
12
14
17
39
3
16
7
4
8
6
42
11
35
34
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 -0.9
3 -0.11
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
3 7 11 12 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
01602A9800000001

> <PUBCHEM_MMFF94_ENERGY>
25.6711

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.619

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17632006529338564706
13024252 1 18187359939537942327
13296908 3 18201722821567128806
14144814 61 18334856113189970922
14325111 11 18335701620356915898
14993402 34 17631728400167868615
15310529 11 18342738529007975966
15775835 57 18336833004784346000
19837323 101 17202769172433866241
20279233 1 13984659265831979688
20653085 51 18190737540252858188
20871998 184 18202567276050153775
21524375 3 17698442126813010017
23402539 116 18337663226004468142
25610 137 18261677089810432674
3248919 1 18335406959957310994
3250762 1 17413056213344175575
369184 2 18334574629164376690
45790113 50 18410015437856279414
5084963 1 18408324380208511568
74978 22 18189046496033454250
8030462 33 18343012303303347862

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.97
1.65
1.08
4.54
0.31
-0.27
-0.93
0.36
-0.48
0.07
-0.52
0.07
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.583

> <PUBCHEM_SHAPE_VOLUME>
147.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$