15613
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
    1.0932    0.8986    0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -1.0151   -0.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.4513    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.8569    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    0.3002   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    0.0544    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    0.0595   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    0.7032   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    0.8404    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -1.4356    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    1.2262    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -1.0660    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -0.7993    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -1.7293    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    0.2296   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    1.1661   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -0.5937   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.7897    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762    0.6040   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    1.9222    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092    0.5928    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -1.9994    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -1.7482   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -1.7329    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  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
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  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>
15613

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
11
5
12
13
9
20
2
19
8
15
17
1
4
16
6
14
18
10
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.14
18 0.15
2 -0.57
3 0.28
6 -0.28
7 0.71
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00003CFD00000005

>  <PUBCHEM_MMFF94_ENERGY>
20.8067

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16515405161855704135
10857977 72 18059570334296904635
11062470 55 17095243618338315581
12932764 1 18186236242706787901
14144814 61 18410572877371765785
14325111 11 18343020025137678765
14390081 3 17060336297446763793
15775835 57 18333734623644829072
20279233 1 17561081410274850006
20715346 28 17418092165029096810
23402539 116 18341033144040723909
23552423 10 18116433837253881333
3248919 1 17846779611279753225

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.69
1.2
0.92
1.49
0.32
-0.04
-0.29
0.27
0.4
0.04
-0.67
0.07
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
365.965

>  <PUBCHEM_SHAPE_VOLUME>
120.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
