1550884
 OpenBabel05082101313D

 36 36  0  0  0  0  0  0  0  0999 V2000
    4.2474    1.7621    0.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.6868   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    0.9725   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733    1.5519   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    1.0753   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    2.2829    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    0.5470    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    2.1296    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -0.4917    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -1.3305    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    1.2139    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.9619    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -2.4821   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.7591    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   -3.2792   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -2.9177   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    2.7584   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    1.4952    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    1.4672   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.0537   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171    1.9917   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    0.5095   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    0.5451   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    2.1336   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    1.8859    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    3.3482    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    2.5417   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191    2.6606    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629    1.0758    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.7862    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    1.1146    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -0.1592    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -2.7752   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -1.5018    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -4.1825   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -3.5435   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  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  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1550884

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.03
11 0.5
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
30 0.15
31 0.06
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
5 0.14
7 -0.12
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 8 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe
6 10 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0017AA2400000045

>  <PUBCHEM_MMFF94_ENERGY>
42.4254

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18191309479435465559
12035758 1 18050557457496936194
13140716 1 18335419002460267723
14617773 55 17826516849120547980
15295992 7 17916562333451606464
16945 1 18122069968391815646
20645477 70 17974000644946166693
20671657 1 18052825749736591423
21041028 32 17683816783964799539
21524375 3 18335132055753062344
22112679 90 17618519008757353730
22620623 9 18127709316428307988
23402539 116 17840585125920092198
23419403 2 16955050207612772678
257057 1 17403454568739684031
2748010 2 18263943071706466511
427121 178 18341900640902271129
458136 41 18267873778436225505
5262128 65 15964606233592604231
6443956 14 17257655517387702069
7364860 26 17980199678064426821
81228 2 18044083790503359248

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.46
3.94
1.06
2.12
3.13
-0.16
-6.42
1.29
1.06
-0.44
-0.19
-0.15
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
649.093

>  <PUBCHEM_SHAPE_VOLUME>
188.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
