81765
  -OEChem-09212604273D

 35 34  0     0  0  0  0  0  0999 V2000
   -2.4254   -0.8821   -0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -1.4735    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -0.2890    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    1.0798    1.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372    0.7242    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134   -0.1782   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271    1.5016   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -1.7453   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -2.4476   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9738    2.3689    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.0757    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -0.9912    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    0.7239    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    1.3299   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    2.3543   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    1.4158    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    0.1152    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    0.4236   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -0.8945   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.1363   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752    0.8053   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -1.1481   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -2.4844   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960   -3.0100    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -3.1358   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2607    3.0982    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8225    2.9177    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3416    1.7589    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -2.7554    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -2.6415    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -0.2847    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -1.4393    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.9327   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    2.7988   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    2.7736   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81765

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
11
29
16
35
25
46
39
3
21
5
27
7
26
18
9
23
43
41
2
8
20
13
31
24
33
42
10
28
14
6
45
44
19
12
30
34
38
37
22
17
32
36
40
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
11 0.28
12 0.28
13 0.71
14 -0.14
15 -0.3
2 -0.56
3 -0.43
33 0.15
34 0.15
35 0.15
4 -0.57
6 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 4 acceptor

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00013F6500000001

> <PUBCHEM_MMFF94_ENERGY>
19.5436

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 9366253062543490040
10378564 45 17846506889836587606
10498660 4 17988924478855676771
122479 349 18408039628203993795
12390115 104 18201167615524235707
12633257 1 15285930228721042669
13887833 79 15410901734225977913
1420 369 8070025584199996673
14251740 57 11819279927522970816
14251764 38 17829038824174281045
14251764 75 18410582794457105033
14774955 27 18337105679731451709
14848178 5 9007060132440096745
15342168 16 18340764837301666079
15342816 4 9871476456335106778
155225 6 18338525144922686489
1768 23 16951988356268127996
17810953 82 18337955576096887013
17834072 32 18411420630796160965
20621476 66 18335142042396349444
20621476 91 15357988914413952049
20645477 70 10519688004256162803
20767249 142 9223223057682914621
23590187 138 18408319995147161749
270888 7 18409730676966057485
312425 83 16486400126709302660
44154327 71 18340202994911665201
57583515 39 9655284922441490129
59682541 52 15553888763474562405
633830 44 18408037412053759622
76465 3 9871754584941514758
8199 26 18336262431131923670
960060 61 13758355587389551552

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
13.72
3.01
1.18
8.98
0.12
0.06
-15.29
0.55
0.07
-0.27
-0.72
-0.14
-2.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.818

> <PUBCHEM_SHAPE_VOLUME>
179.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$