84361
  -OEChem-10101916243D

 43 42  0     0  0  0  0  0  0999 V2000
   -3.8383    1.7920    0.0548 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    3.5118    0.2053 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -1.9861    0.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    1.7392    0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -0.7101   -1.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    2.5569   -1.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -2.7068    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    0.2029    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -3.7448   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663   -0.6233   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -2.9930   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172    0.9767   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -3.4312    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -1.3606    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -0.8796   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    2.4926   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738    0.0753    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847    3.2226    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907    1.8656    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -2.6804    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -1.7046   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    0.9065    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.4466    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -4.7407    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -3.7760   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143   -1.3496   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    0.0297   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -3.0676   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -3.9518    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.6568   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    0.2826   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -3.4179    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -4.1881   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -2.4559   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3532   -2.0467    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -1.9462   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563   -0.6588    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -0.1668    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -0.0296    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    2.6622    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    4.1864    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    1.1318   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109    1.6556    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 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
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84361

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
11 0.28
12 0.28
15 0.66
16 0.66
17 0.29
18 0.29
19 0.46
2 -0.46
3 -0.43
4 -0.43
5 -0.57
6 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 14 hydrophobe
1 5 acceptor
1 6 acceptor
5 1 2 17 18 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0001498900000003

> <PUBCHEM_MMFF94_ENERGY>
13.2948

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
12038231 1 17762340210500643259
12539773 59 17704357658647809267
13122387 1 17690845553626134755
14251705 54 16033237801312405537
14251757 5 18265070174641736028
14647877 51 17838056997059867918
14916288 52 17979076307819332097
14940714 1 9057009884585170507
16719943 64 18337389344846493418
17859628 97 18410014308601633985
17977361 122 18410854356495841445
19930381 70 17114097223235052459
20765182 5 18410571756691425362
21673915 165 18268430127525715360
238918 7 18130503021114711438
338550 245 18191876617688992926
6433294 58 17763184631515583590

> <PUBCHEM_SHAPE_MULTIPOLES>
375.23
9.4
5.76
0.91
10.45
1.82
0.17
1.38
-0.81
-1.55
-0.14
-0.07
-0.25
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.767

> <PUBCHEM_SHAPE_VOLUME>
241.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$