1549018
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.9173    2.1496   -0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -1.2713    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -1.1706    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    0.0720   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    0.1559    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    0.9387   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    0.6110   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -2.4246    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.9212    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    0.8092    0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    0.3593   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -1.1504   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -1.9151   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.6848    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    0.4959    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    0.2633   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    1.5322   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -0.1027   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -2.9021    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -2.2408   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -3.1272   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    1.2914    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    1.0571    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.6906   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674    0.8424   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -1.6743   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749   -1.4978    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -1.4452   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549018

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
4
27
31
26
32
11
19
20
13
12
21
9
29
15
17
28
22
14
16
7
23
24
30
5
3
6
2
10
8
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
2 0.14
22 0.15
23 0.15
3 -0.28
4 -0.12
5 0.06
6 0.49
7 0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
10

>  <PUBCHEM_CONFORMER_ID>
0017A2DA00000004

>  <PUBCHEM_MMFF94_ENERGY>
5.2048

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342170098692362680
10922523 26 18341895186446357102
12032990 46 18264211481704009595
12186901 62 17895194359488154941
12716758 59 18412541015891058144
12932764 1 17632010961602493324
13024252 1 14562519692063499261
14144814 61 18410008853681769216
14325111 11 18411135835820247392
15279308 132 18411700972075650242
16945 1 18336535114183790467
17804303 29 18412552015434152382
17834069 15 18412265012776496518
19049666 15 18201996599714512496
19422 9 17749390351959606456
20201158 50 18130793339244110766
20279233 1 18273208733914369088
20510252 161 18342457058110241025
20645464 45 18131357418356868135
20871998 184 18198064883372280175
23402539 116 18272643593675391599
23463225 33 18261672580421929898
23559900 14 18342735230921596072
2748010 2 18265053539906428743
369184 2 17203046399666633457
43471831 8 18260823778693699139
598444 67 18413672404639426371
69090 78 18059850696872129415
81228 2 17979340182062534819

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.95
2
0.77
4.14
0.62
-0.05
0.24
0.03
-0.69
0.04
0.24
-0.08
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.981

>  <PUBCHEM_SHAPE_VOLUME>
145.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
