61270
 OpenBabel05082101303D

 34 34  0  0  1  0  0  0  0  0999 V2000
    2.1092    0.4498    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.5919   -0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -0.4119   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.8978    0.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0094    1.6844    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -0.5573    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    1.7341   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139    0.5936    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.2925   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -1.5752   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -1.8234    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    0.9262   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -0.3018    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.7319    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.6332    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176    2.3676   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    2.2539    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    2.5836    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    2.1543   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    0.7366    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -1.1764   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    0.5763   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.2128   -2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -2.5330   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -1.5468   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -1.6301    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   -1.6910    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -2.6096    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -2.1667   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    0.1199   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    1.6111   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -1.3378    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    0.1464    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.3374    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  1  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61270

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
12 0.28
13 0.66
14 0.06
2 -0.57
20 0.15
3 0.14
5 0.14
6 -0.28
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000EF5600000015

>  <PUBCHEM_MMFF94_ENERGY>
32.9497

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409447016394182251
10922523 26 17775010046438752750
11132069 177 18341051834962689051
11769659 78 18189052160947605059
12824470 246 18041557056863928299
12932764 1 17675923196878815428
13024252 1 13840265858227570805
13581323 91 17989489644880399124
14144814 61 18409167710138228376
15076042 46 18271256005141915033
15375462 189 17967820444372489768
15375462 478 18272373104850380061
16945 1 18270419217032900469
17804303 29 18272942612997446080
19422 9 18260838098288100296
20361792 2 17821443564967589556
20645464 45 16056886818529934069
20653085 51 10015324441272998541
20871998 184 17988928872512424381
23402539 116 18343298138152373157
23419403 2 14474100338675957437
23463225 33 18334862705526920260
23559900 14 18131075879620500652
2748010 2 17690020946144832381
369184 2 16271926016955941173
69090 78 17060331899289489485
7364860 26 18125447655317482684

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.23
1.74
1.27
4.89
0.07
-0.27
-2.29
1.71
-0.94
0.14
0.25
-0.05
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
551.797

>  <PUBCHEM_SHAPE_VOLUME>
166.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
