79457
 OpenBabel05082101303D

 45 44  0  0  0  0  0  0  0  0999 V2000
   -3.8063   -0.7713   -0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -0.2275    1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -1.9126   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -0.4897    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.9110   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -0.4934    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -1.2932    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    0.9097    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.3075   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    1.8023    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.2337   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -0.6932    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451   -0.2534    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883    1.8156    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285    1.4600   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    1.2116   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0244    0.9199   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -2.5064    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -2.4000   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772    0.0828   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    0.0102    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -1.3585   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -2.9432   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344   -1.0548    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351   -1.0354    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743   -0.2502    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -1.8304    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851    0.8241    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    1.3957    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -2.3424   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813   -0.7467   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    2.7925    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    1.9740   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060    1.7690    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8161   -0.8234   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644   -0.4280    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261    1.6947    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012    2.8860    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2306    1.3208    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4588    2.5259   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668    1.1100   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2170    0.9312   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.0189   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743    0.4952   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451    1.1036    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  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  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79457

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
62
22
44
47
14
7
9
50
31
58
18
68
23
26
65
29
42
56
27
11
28
17
25
39
40
43
16
10
34
5
49
30
8
36
66
70
48
13
59
37
63
41
38
52
19
4
51
32
67
24
46
3
6
21
45
64
15
2
57
12
69
61
33
20
60
55
53
54

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
12 0.66
13 0.28
16 -0.29
17 -0.3
2 -0.57
43 0.15
44 0.15
45 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 17 hydrophobe
1 2 acceptor
3 11 14 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>
1

>  <PUBCHEM_CONFORMER_ID>
000136610000003E

>  <PUBCHEM_MMFF94_ENERGY>
12.6136

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967819332313550721
10378564 45 17704078382979067534
10670039 82 17703519817918529240
10730089 47 11887952151076077348
10763959 59 18409172125739564476
12596602 18 16732980916543731489
13668630 136 11167952363896866044
13862211 1 8718825388243373977
14123256 34 8430321276915141904
1420 369 10881394323028585466
14251751 18 10592050150182525104
14251764 18 18113338630923715437
14251764 30 11167928187351662773
14455015 7 9294997003765123207
14528608 73 17846211163731217763
14774955 27 18342171155048342279
15778101 99 18411704304754136967
17870717 6 13398618452000163341
190975 80 11025806426815512046
193927 3 8358261479200190854
20281389 69 18410289237768357336
20374829 77 9943532911658269547
20526848 3 18409453596057193860
20621476 21 12894488032558293909
20621476 66 18335987571001136284
21315764 119 13830140468543073585
21637258 2 10159696880467305739
270888 7 18411417341035848016
2767999 5 18341603815664666201
2838139 119 18131059416235447129
2916195 48 18113898222333868137
312425 54 15864068762896492144
351380 3 10737280238928032584
465052 167 8070025592774048978
56616090 284 12967131626800369591
59682541 35 7997687555564301188
59682541 52 16487263132179114902
6438161 24 9295282816621937929

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
18.84
2.16
1.18
1.39
0.01
0.03
-14.63
1.47
0.05
0.33
-0.08
-0.29
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
626.052

>  <PUBCHEM_SHAPE_VOLUME>
212.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
