5905098
 OpenBabel05082101313D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -2.3623   -0.8916    0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    1.4544    0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -1.2364   -0.3615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7806   -0.1684   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    1.2186   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    0.4638    1.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6839   -1.5612   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    0.6877    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -0.2881    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -0.1118    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    0.9992   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -1.0600    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    1.1661   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -0.8928    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    0.2203   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -2.1628   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977   -0.1952   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -0.3739   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    1.3524   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    1.9768   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595    0.6336    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -2.2892   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -1.9979   -2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -0.6797   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    1.7176    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -1.2968    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    1.7479   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -1.9320    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    2.0299   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -1.6293    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897    0.3497   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  1  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5905098

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
13
3
17
4
22
16
21
6
8
7
10
9
11
14
15
2
20
23
19
18
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.03
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.56
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.28
30 0.15
31 0.15
5 0.28
6 0.7
8 -0.29
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 2 3 4 5 6 rings
6 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
005A1ACA0000000D

>  <PUBCHEM_MMFF94_ENERGY>
41.6306

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.327

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 17917422155717804359
11471102 20 17894914014720774044
11543360 7 18342177803916101384
12707595 3 17203607124890331720
12932764 1 18272655683443885880
16752209 62 17989193833624848231
18186145 218 16877944932138578186
19862831 5 18334853926645461346
200 152 18410852166204750408
20279233 1 16272208574401411030
20645476 183 18409160017894545023
20645477 70 17894630310487738898
20671657 53 17489582385334400769
20871999 31 18343297093915637831
21119208 17 18409445882010801334
21486144 27 16805324396415442394
23402539 116 17489311850230249280
23402655 69 18261395525114260068
23557571 272 16773518763814736248
23559900 14 17632572730882935666
23598291 2 18192148200865443002
3082319 5 18407758153221417072
4028521 119 16950551160967188821
4175511 318 18412260614840807381
58051976 100 18411420622158630239
633830 44 17240486888359377858
74978 22 18131064973986327664
81228 2 16056056627031699280
93112 12 18187364341631409928
9882013 296 10807928288749531892

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.44
1.48
1.16
3.77
0.05
0.05
-0.2
1.8
-0.47
0.22
-0.49
0.05
-0.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
617.574

>  <PUBCHEM_SHAPE_VOLUME>
166.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
