75187
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.3119   -0.8664    0.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    1.1762   -0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -0.7782   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    0.3191    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -1.3650   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    0.4202   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -1.4279    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    0.9688   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063   -0.8793    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    0.9052    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815    0.4902    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    1.0371    1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -2.4568   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.1430   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    0.9325   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -2.3610    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    1.9004   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -1.3956    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715    0.6499    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984    1.9984    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    0.5296   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    0.6338    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    0.7940    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    2.1261    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75187

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 0.66
12 0.06
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.14
4 -0.14
5 0.42
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 6 7 8 9 rings

>  <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>
000125B300000006

>  <PUBCHEM_MMFF94_ENERGY>
35.1087

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17894918420998562599
11031198 65 17989211434094605870
11769659 78 12035745240217909617
12251169 10 17968090919674081128
12382932 28 18187089485304953337
12696612 119 18040999582983084412
12897270 3 11671777191218565508
12932764 1 17917714646821658791
13764800 53 18340208599685880649
15775835 57 17703783743210396968
16945 1 18195525024381019627
18186145 218 18268433438892844181
20528008 55 18407758132073582797
20645464 45 18408885118185404967
20653085 51 16702304589304433457
21028194 46 18343857810069405208
21501502 16 18411414033510363294
22445834 79 16153973665187208672
22959321 45 17895202137705725916
23388829 49 17758682539295257119
23419403 2 12303691353435171183
27216 239 17766818895328906376
2748010 2 17389665177289370383
369184 2 16588011437907712823
5084963 1 18336263440306689934
8030462 33 12535353432237123852

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.03
1.49
1.14
1.25
0.22
0.13
-1.96
0.81
-0.29
0.09
-0.33
-0.24
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
482.156

>  <PUBCHEM_SHAPE_VOLUME>
136.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
