81898
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.6240   -1.1494   -1.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    1.2269    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    0.4261    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057    0.3602    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    2.5092    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    1.7003   -1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -0.7813   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    0.9173   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.9286    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    0.1320   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -1.7139    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -1.5150    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -1.1837    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    0.1008    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    1.0953    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    3.1581    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    2.2508    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    3.0971    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    0.9017   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    2.1346   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    2.4828   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    1.9400   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -1.3922    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300    0.5455   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -2.7334    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078   -0.8447    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -2.3723   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -1.8763    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.7938   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  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
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81898

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
10
5
16
12
11
9
8
4
14
13
7
17
3
18
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 0.06
13 -0.15
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 0.06
4 -0.14
7 0.45
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
6 4 8 9 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00013FEA0000000A

>  <PUBCHEM_MMFF94_ENERGY>
47.2987

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17908422807278554608
10130415 120 18410577262369779779
12326174 3 17344362286862444360
12524768 44 18118681265075604907
12932764 1 17913501408922330591
13380535 220 18259706692064580741
14128692 85 18261398853286497100
14648413 74 18266173014563607361
15219456 202 18339073912307572705
15852999 172 17543310171655277071
16945 1 18114180796242016325
17841504 4 18270959154166330721
17990270 104 18337950219950519226
18186145 218 18042382743484464863
18511873 20 18336831888203469401
20201158 50 18341047436832139102
20511035 2 18267301126130382191
20645477 70 18194956568781113735
20711985 344 17910696279607680054
21501502 16 18338242681849120933
22721475 48 18409455794858818791
22802520 49 17750528432177409715
23402539 116 18195512714962571014
23419403 2 18051655985350341004
23552423 10 18041842955667275595
23559900 14 18193546784689744434
2748010 2 18116426141068080203
5084963 1 18187641457554042129
5493415 88 18409447020193264378
7364860 26 18196371639633839312
81228 2 18054521200898402968

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.43
2.25
1.02
0.12
0.7
0.12
-2.59
0.2
-0.59
-0.3
-0.27
0.3
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
536.643

>  <PUBCHEM_SHAPE_VOLUME>
151.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
