9838619
  -OEChem-12282220373D

 52 51  0     0  0  0  0  0  0999 V2000
    6.3033   -0.1189   -0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    1.2964    1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.1283   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    3.0890    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    2.2148    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    3.0643   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    1.3332   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.6942   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338    1.4162    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229    1.0525    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    0.5352   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280   -0.2641    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255    0.6278    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703   -3.0009   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3945   -1.4461    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -2.9104    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.1673   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -1.5802    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -2.7326    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -3.2312   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    1.0952   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    2.3430   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    2.8556    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040    4.1122   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.9576    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    3.2579    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    3.7661   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    3.4480   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    1.6220   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    0.2918   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    1.0074   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    1.8237   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    2.4586    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    1.1190    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    1.7276    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.9863    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    0.8421   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -0.5116   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1005   -0.2440    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -3.8452   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -2.0958   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -2.0685    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -3.8141    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -2.3566    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -2.3316    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -4.0824    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -3.6626    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -0.6797    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -2.3129   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -4.0769   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512   -3.3515   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1487   -0.0539    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 52  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 47  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9838619

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
13
29
28
9
19
44
3
84
64
79
43
73
22
23
75
38
32
21
33
37
81
85
59
48
36
34
26
16
25
17
6
72
82
15
18
69
77
5
76
60
71
58
68
87
74
62
42
8
20
27
41
12
55
45
47
57
35
78
7
54
24
4
14
40
52
46
2
30
39
66
86
50
49
67
80
31
56
11
51
63
70
65
83
53
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.14
11 0.06
12 -0.29
13 0.66
15 -0.15
16 0.14
18 -0.15
19 -0.29
2 -0.57
39 0.15
44 0.15
47 0.15
48 0.15
52 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 13 anion
4 14 16 17 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0096201B00000001

> <PUBCHEM_MMFF94_ENERGY>
7.12

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10939801 23 18191023615862489416
11200772 71 17971214735931718412
12838863 1 18265883826063380095
13402501 40 18411422816786788963
14251757 17 18268157469700443835
14251757 5 18118702134168910556
14251764 38 18195523688530263210
14647877 51 18196375814685143822
15006816 218 18410299116435886975
16719943 64 18334010613964445619
17093844 170 18410862036060754182
20531524 4 18265921144606622870
20642791 35 18121787123874172171
20721686 56 18335426738366560163
21141583 151 17330844517644109151
238918 7 18343302582852648558
338550 245 18261117357351804438
373842 8 18192984934016102370
5047190 48 17980198909518858708
59755656 215 18409167688405020119
6138700 20 18335136549285820795
6437827 68 18336263453750871642

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
11.95
5.14
1.06
11.8
2.55
0.13
-3.99
-2.29
-1.81
0.92
0.45
0.38
2.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.794

> <PUBCHEM_SHAPE_VOLUME>
250.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$