522422
 OpenBabel05082101313D

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.6938    1.9022    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    1.9306    1.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322   -0.8999   -2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466    0.0475   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -1.0121   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    1.4709   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -1.5086    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    0.3126    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    0.1499   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    1.3976    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748   -0.9109   -1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    2.4480   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246   -1.6710    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    1.5392    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -2.3214   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    2.0653    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5761   -2.2006    2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -2.7393    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -0.5627   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -1.8943   -2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    0.0609   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -0.3305   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -1.7202   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -0.0589   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    1.4840   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    1.8289   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -0.8021    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -2.4677    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.5577   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -0.6303    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -0.0593    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358    1.1087   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.1653    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    2.3527    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091   -0.6457   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -0.9032   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    2.5048   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    3.4578   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268   -2.3620    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358   -0.7065    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    2.3231    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    0.5938    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -2.3994   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670   -3.0195   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -1.5175    2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -3.1807    2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824   -2.3085    3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270   -2.5894    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -3.8030    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -2.1910    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522422

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.06
14 0.28
16 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 18 hydrophobe
1 2 acceptor
5 8 9 10 11 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
0007F8B60000001A

>  <PUBCHEM_MMFF94_ENERGY>
2.9644

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 12901842575462390564
10730089 43 11167934788811634850
10928967 22 18201716258641349574
11725454 13 11167676364649835069
11954058 11 17900554681249779819
12422481 6 17202499830692332799
12623949 98 17174635165756659947
12633257 1 16702028603380335989
13103583 49 17060346270197249263
13135754 10 18336275574233230321
14123255 352 8502367854319439188
14251732 14 16226331529337514963
14251764 30 18188215411203639835
14480069 147 18263085431420973506
14951699 99 13254790278992553954
14957384 54 10015863167863968020
15537594 2 18060140985469521030
193927 3 18335136531072256205
20765182 33 16199607808708293931
21095088 737 12612756817381001783
21315759 227 18262792961486221094
445580 182 16630246913630758218
4921388 177 18041838415702396581
5365585 94 18334857186478588466
5486654 36 18059577919467963288
7918774 8 18187090602144377507
88748 71 18270116808506947686

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
12.53
3.33
2.12
7.21
0.32
-0.14
12.95
-0.83
0.33
-0.95
-2.49
0.42
2.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
656.729

>  <PUBCHEM_SHAPE_VOLUME>
227.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
