62908
 OpenBabel05082101303D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -0.9132   -2.2766   -0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    0.4469   -0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    0.4138    1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    0.1751    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -0.9404   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -1.2742    0.3447 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1303    1.4908    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.3962   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.0540    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323    1.6224   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -0.1450    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -1.8574   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -0.6757   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -1.6476    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    1.7735   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336    1.5275    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    2.3020    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    0.7448   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    1.1417    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -0.5330   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -1.9666   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    1.3727   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    1.9946   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    2.4035   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62908

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
7
1
4
5
3
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.28
2 -0.43
21 0.4
3 -0.57
6 0.34
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 3 acceptor
3 4 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F5BC00000007

>  <PUBCHEM_MMFF94_ENERGY>
20.8885

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17397278598893955764
12423570 1 18116739441325082410
12932764 1 18261680367514012320
13024252 1 16443342134552388514
15310529 11 17530972397129868824
15775835 57 18335420153548211668
16945 1 18265878327966651223
20653085 51 18335417928802625164
21040471 1 18337096896053806700
21922407 69 14707503502461669076
23211744 25 17984948645025903423
23235685 24 18202009815096695704
241688 4 15887139450262273104
24536 1 17846217821088671920
5084963 1 18267584787477431570

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.42
1.85
1.01
1.92
0.52
-0.14
-1.39
0.57
-0.7
0.31
-0.42
-0.18
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
351.816

>  <PUBCHEM_SHAPE_VOLUME>
118.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
