735940
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.9961    1.0236   -0.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    0.9710    0.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    0.1718    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009    0.4911    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.9679    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744   -0.4272    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -0.8136    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    0.4138   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -0.0070    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -0.8555   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    1.5465    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.8140    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -1.4844   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -1.5093    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489    0.9687   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -1.4418   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -0.2061   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.5345   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
735940

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
12
8
6
5
4
2
3
9
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 0.06
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.09
4 -0.11
5 -0.15
6 -0.14
7 -0.15
8 -0.01
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 3 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000B3AC400000007

>  <PUBCHEM_MMFF94_ENERGY>
14.5198

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17530684316350941126
11062470 55 18410573980856509848
12932764 1 14979953653477179493
14144814 61 18409729556079358803
14325111 11 18411138034753689275
177051 138 17989486320554821079
18186145 218 17530967968591260170
190213 19 18412260640425949119
19422 9 18413673504198708855
20201158 50 17967250884058315450
20279233 1 16226045600205236291
20645477 70 17677320628686725531
20871998 22 17976536118654387898
23402655 69 18333725806388291517
3248919 1 18187082870970798219

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.53
1.06
0.75
2.64
0.03
-0.01
0.58
-0.64
-0.09
0.02
0.17
0.01
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.39

>  <PUBCHEM_SHAPE_VOLUME>
113.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
