71387604
  -OEChem-04232407053D

 33 33  0     0  0  0  0  0  0999 V2000
   -5.4783   -1.4280    0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676    0.7361    0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    1.5194   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    0.2943   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    1.2866   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626    0.6015   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    0.2742   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -0.6124   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    0.6217    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -1.0261   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.3311    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    2.0074    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399   -1.9790   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792   -0.3331    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -1.6314    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    1.9074    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    2.3098   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -0.1093   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -0.4918   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    2.2385   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    0.9576   -2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    1.4259   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856    0.9508    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -0.9390   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -1.4324    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -1.3132   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885   -0.0777    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    2.7615    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    2.1990    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    2.1558    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -2.9917   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -2.3735    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836   -1.2512    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 33  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71387604

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 0.66
15 -0.15
2 -0.57
26 0.15
27 0.15
31 0.15
32 0.15
33 0.5
5 0.14
7 -0.14
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 14 anion
5 3 4 5 6 8 hydrophobe
6 7 9 10 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
044149D400000002

> <PUBCHEM_MMFF94_ENERGY>
24.9349

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 7997428112762568243
10498660 4 11527939075920587531
114674 6 18338239241238549278
11543360 7 11169919389935070253
12251169 10 18060411413611017484
12616999 72 17822305620696059630
12633257 1 17988345032033409850
12670546 177 7925626700781324105
13464513 79 18260548909835215978
13533116 47 18341897402918741131
13675066 3 18410011040126188381
1420 369 18259985963955137971
14251740 57 18343028804294074983
14251758 9 18189056409161098709
14251764 30 17487070959808083342
14252887 29 18187080671947847832
14528608 73 9871747967172111955
15210252 30 11312054374449309290
15885798 251 18187086131188969333
16752209 62 16298659495703541461
18186145 218 8934999304217851413
20281475 54 18187369852501829349
20369508 70 15864346990783136901
20645477 70 17531249508319462989
20767249 442 12967122813616759012
21065199 12 18343579629575587113
22224240 67 18267011933778130656
23590187 173 11959732659509403499
251288 83 18410568500852734578
3060560 45 11818996271056080744
31174 14 18341885299490047084
32948 21 14562795656729064399
42 15 18412265021556309117
4990 188 10737283541478483353
5104073 3 18341621425647590129
522135 26 11458419137439275757
5374978 207 17918278645132085921
633830 44 9655586192922597937
7808743 9 12822426027135245826
8988823 20 18130215056299640645
94968 8 17821731611349660490
960060 61 14345793859758852411
9841814 1 17095238154992728908

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
10.49
1.92
1.21
17.12
0.07
-0.02
4.02
3.8
-1.57
0.06
-0.89
-0.22
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
594.362

> <PUBCHEM_SHAPE_VOLUME>
175

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$