29251
 OpenBabel05082101303D

 49 48  0  0  0  0  0  0  0  0999 V2000
    5.0198   -0.7355    2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    2.6906   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    2.3385    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.4734   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    1.4217    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    1.8297   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.1520    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.6593   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1933    0.2215    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -0.0502   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562   -1.1678    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -1.2273   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7277   -2.0998   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   -1.8924    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064   -3.4898   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.9347    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719   -0.1892    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    3.1920   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    3.4123    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    1.8637    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    3.2695    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    0.7511   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    0.9815    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    1.8740   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    0.4759   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    2.2798   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    2.6013   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    0.7152    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003    2.1024    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    1.0342   -2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -0.0648   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279    0.6857   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    0.1183    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -0.4433    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    0.6863   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -1.0868   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -1.6258    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -1.9843   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -0.8792   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511   -1.6540   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487   -2.1936    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -2.3339    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891   -2.7074   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097   -3.9808    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116   -4.1124   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081   -3.4396   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.6183   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    0.2366    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8113   -0.8775   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
29251

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
13
43
25
23
16
7
24
5
11
31
26
10
8
15
12
4
17
39
34
41
6
18
19
46
27
40
20
44
38
42
37
49
32
3
50
29
35
33
21
28
9
30
2
22
36
14
45
47

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
14 0.06
16 0.45
17 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000072430000000D

>  <PUBCHEM_MMFF94_ENERGY>
3.3893

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 11746934287651292248
10447042 23 16732989687509936626
10753850 27 18186809075955022361
11088757 655 18269264815448944179
11159736 12 18336273405079411109
12390115 104 12103553199960319597
12523318 42 18130510726116969065
12596602 18 18272933787150863642
128238 76 18341334470076454996
13075007 39 17489863864996547096
13885169 86 13182436911746774914
13887833 79 13479140081230389752
14251751 18 18343865528489711227
14257110 125 9151179740569926739
14848178 5 18409728465447764103
15163728 17 8358268050954094449
15183329 4 11386370331226442188
15728490 51 18411419544765287326
17857418 61 18260270741492563453
19032999 76 18335412461293491617
20567600 70 18411699928134684225
20621476 91 18342733018232496049
20843269 155 18411135861637972215
21585480 29 17489010677980119135
21774942 28 8358252632443683478
2838139 119 8790880774546578108
312425 54 17774452564042139307
312425 83 13118870862984093314
32948 21 8502360132279769572
59682541 52 15285626708114999939
6443934 186 18270956955671011896
88748 71 18265346186800100683

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
16.68
3.39
1.5
1.66
1.05
-0.07
14.07
-4.68
-5.12
0.47
1.68
-0.17
-2.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
622.063

>  <PUBCHEM_SHAPE_VOLUME>
220.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
