7562
 OpenBabel05082101303D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.5629   -0.7893   -0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    0.5543    0.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.0381    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    1.0527    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191   -0.4668   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.1505   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    0.4889    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203    1.2412   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -0.7720    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943    0.7200   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809   -1.2933    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -0.5472   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -0.7284    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    1.7355   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.6494    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    0.4101   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -1.2997   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307   -1.0604    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    0.4620   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    2.2299   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -1.3838    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294    1.3011   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -2.2772    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171   -0.9523   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7562

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 -0.15
12 -0.15
2 -0.56
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.56
4 0.14
5 0.28
6 0.28
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 2 3 5 6 rings
6 7 8 9 10 11 12 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>
00001D8A00000004

>  <PUBCHEM_MMFF94_ENERGY>
32.7511

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18188225250783336868
12251169 10 11887951055674722411
12716758 59 18262236616769780291
12897270 3 18409730646863882306
12932764 1 17967813842554166081
13024252 1 16443349775963722937
13296908 3 18202002126962719854
14993402 34 16805320002885522807
15219456 202 18342451603396162976
15775835 57 16298105371675499839
16945 1 18260266343715058273
18186145 218 18410290272660634393
190213 19 14692852492904819268
19422 9 14261354665164358012
200 152 16845285025609049189
20201158 50 18343582932115124831
20279233 1 18272086097671091814
20281407 28 18342462559878638987
20645476 183 17022620892477459875
20645477 70 17274538711404550972
20871999 31 18113333137623497495
21061003 4 17917717932529597889
21119208 17 17022619762747800550
22445834 79 14620801465766418247
23402539 116 18187352216870246284
23559900 14 18336540535181571842
2748010 2 17972313190659512809
3248919 1 18202847642936039928
369184 2 15697998535517068537
57812782 119 18342453738168683358
581208 293 17346874568237306102
7364860 26 18122909990754122597
77492 1 16515398568922707800
8030462 33 17458341939916098632
81228 2 18128263285294507128

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.25
1.21
0.99
1.93
0.02
-0.12
-0.61
-1.12
-0.8
0.04
0.44
-0.02
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
494.229

>  <PUBCHEM_SHAPE_VOLUME>
132.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
