53446033
  -OEChem-04262406493D

 34 33  0     1  0  0  0  0  0999 V2000
   -1.3310    1.7372    0.6990 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6848    1.4953   -1.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366   -0.4524   -0.7191 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    0.1697    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -0.2664    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.4038   -0.3644 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3597   -1.7679   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.9199    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    1.0546   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -1.1037   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -1.2659    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    1.0917   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -1.2083    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    0.3585   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -1.1805    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    0.4995    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -0.7912   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -1.6787   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -2.0307   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -2.6035   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.8509    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    0.3108    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    1.1790    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    1.9170   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    0.5096   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.4504   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.6302   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -1.8079    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -0.8517   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -0.9331    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -2.3085    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -0.1982    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -1.8755    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -1.5260    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53446033

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
42
17
2
52
1
23
71
54
28
26
61
56
14
57
67
48
15
68
31
43
22
34
4
27
50
51
38
10
55
21
58
66
44
64
46
20
24
62
29
6
63
25
9
37
53
33
36
65
13
47
35
3
40
8
49
16
70
32
18
12
60
30
59
39
11
7
19
41
69
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
12 0.91
2 -0.9
6 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 1 2 12 anion
4 4 8 9 10 hydrophobe
5 3 4 5 6 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
032F859100000005

> <PUBCHEM_MMFF94_ENERGY>
38.4455

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.718

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338243772681260363
11132069 177 18270684297971768915
12138202 97 18263075544426772575
12186901 62 18335155179994095150
124424 183 18269265764921325558
12507560 40 18410005542451842624
12932764 1 18131069376660134870
13380536 127 17967812807646233216
13764800 53 18341616996988058025
15219456 202 18270972236737109903
15309172 13 17917997212640993263
15775835 57 17846217812509481602
15852999 172 18263634066157973031
16945 1 18190741027644872846
17844478 74 18342747346238114419
18380122 1 18342188777468151191
19786989 88 17060058211230865496
19973954 147 18335143089687614748
20715346 28 18412821391593426698
21028194 46 18341324488039773844
21524375 3 17980758242983086341
22802520 49 18057897856883718924
23402539 116 18115009862944111263
2748010 2 18343581824272012500
3248919 1 18040986367421383942
5084963 1 18407764728932404786
81228 2 17340674593830508118

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.42
1.78
1.37
0.67
0.13
0
0.15
1.5
-0.56
-0.27
0.02
-0.06
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.699

> <PUBCHEM_SHAPE_VOLUME>
159.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$