31209
 OpenBabel05082101303D

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.5993    2.7763    0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -1.0442   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -0.2654   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.2264   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795   -1.1239    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    0.9792   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -1.6944    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    1.2388    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    0.3711    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    2.0461   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    0.9348    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -1.0029    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440    0.1099    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -1.8277    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934   -1.2712    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -1.8861   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.4765    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.1686   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    0.5438    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.1771   -2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -0.8677   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202   -1.9399   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799   -0.5064    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -2.4673    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937   -2.1633    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.9130    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    2.1739    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    2.1603   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    2.0093    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -1.5088    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2370    0.5428    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -2.9058   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687   -1.9142    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  3  0  0  0
  6 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31209

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
64
15
61
59
26
53
55
39
50
21
16
31
38
66
11
57
34
36
8
52
7
46
20
27
58
3
62
17
22
32
65
24
35
42
9
12
63
43
56
51
40
10
14
45
25
19
2
37
44
29
13
33
48
41
49
23
4
18
30
60
47
28
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.5
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
27 0.15
28 0.06
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
6 -0.12
8 -0.18
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe
6 9 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000079E900000040

>  <PUBCHEM_MMFF94_ENERGY>
40.8721

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334857208238300531
10465860 250 18410853218361013588
10610426 29 17821724997200154356
11578080 2 17749934614479331268
12251169 10 18273217503683758159
12633257 1 18342469118641820705
13140716 1 18340778125745727091
14178342 30 17915758486908015851
14252887 29 17917721154103320422
14787075 74 18261394481785113272
15375462 189 18187087221883614354
15536298 74 18270684280390836552
17804303 29 18410017632547397501
17834072 14 18343863303295608037
17977361 122 18187641362659132203
18222031 100 18131068221292814150
19784866 140 13984659217970167532
20281475 54 18260832592029276708
20645477 70 18270405004986066487
20671657 53 18335140894716681445
21250096 35 18334854979060447322
21501502 16 18269846457252829941
21501925 9 18343865536683909341
22485316 2 18187365415536790278
2255824 54 18188500197531044260
2297311 6 18199478671406845702
232386 152 18409739451663130958
23366157 5 18116436027830075460
23402539 116 18272365335687383293
23503953 91 17774457044030606659
23532345 42 18201440251109942294
23557571 272 17915187810630306052
23559900 14 18341894112514921224
23622692 118 17986944340266825127
2637199 183 10735868496173742514
3286 77 18335984254748034447
4990 188 13190346759599532986
5104073 3 18270411610951697299
5493415 88 18411982468353026556
573450 72 18334856074113454043
5902787 121 18410857663794602790
633830 44 12324252684187919598
7364860 26 18199753707304523560
76465 3 18334007293959993650
81228 2 17768836181238087352
9709674 26 18192434301754124307

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
8.55
2.27
0.96
1.13
0.96
0.04
-4.71
1.72
0.86
0.48
0.79
-0.17
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
609.497

>  <PUBCHEM_SHAPE_VOLUME>
177.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
