24624
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
    2.2333    0.6982   -0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -1.1869    0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    0.5457    0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    0.2450   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    0.1682    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.2472   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    2.0651   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -2.0984   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    0.1349    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    2.9028    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.4995    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    0.2722   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    1.2949   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -0.2530   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    0.7213    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -0.1319   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.3045   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    2.2290   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    2.3372   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -1.8405   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -2.1170   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -0.8898    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    0.7962    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    2.5984    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    2.8355    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    3.9582    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -3.7749    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -3.5604    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -4.2287   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    0.2460   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    1.2115   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -0.5541   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  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
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24624

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
2 -0.56
3 -0.56
5 0.56
6 0.28
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000060300000002F

>  <PUBCHEM_MMFF94_ENERGY>
27.8

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.255

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409729594871208078
14178000 15 18196365914626926577
15279307 12 18272927267332888775
15502708 68 18335980964592140685
170605 34 18129951190324807829
17841504 4 18265334993429408187
19021347 4 18050286161222944570
201361 129 18341905090530418777
20379382 53 18409166571681770775
20645477 70 18334850577246522063
20671657 1 18342740714877291367
20711978 78 18263351530097551943
20711985 344 17044311769812081790
20871998 22 18050001091300968138
21499 59 18265892647651451365
21524375 3 18128817628011770732
23530152 11 18265337389820965710
305870 269 18339071709184743048
528862 383 18412542076705957519
7364860 26 18411420579129868375
81228 2 17040337031309316322
81539 233 18334296499882897805

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
5.05
3.39
0.9
7.15
1.87
-0.04
-1.67
0.11
-4.32
0.57
0.16
-0.1
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
415.019

>  <PUBCHEM_SHAPE_VOLUME>
146.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
