3017783
 OpenBabel05082101313D

 35 34  0  0  1  0  0  0  0  0999 V2000
    3.0638    0.9082    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.9076   -0.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    0.1005    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    0.7165    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.0152   -0.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1959    0.4754    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    0.6826   -1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -1.4294   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    0.8034    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -1.4071    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    0.1487   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    0.3937   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -0.5001    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    0.7324    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    1.7716    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -0.0385   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022    0.1058    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    0.0471    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610    1.5626    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    1.7724   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    0.2726   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    0.4524   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.7713   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -1.9255    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622   -1.8014   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    0.8995    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    1.8068   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.1735   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079   -1.6711    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -1.5354    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -0.1323   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    1.2514   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8655   -0.8648    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921    0.0423    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019   -1.3621    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3017783

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
38
7
76
29
66
93
33
68
36
72
95
71
17
69
87
62
9
24
54
37
83
94
8
79
48
53
56
44
73
45
39
4
65
80
20
51
86
81
49
35
13
59
82
57
32
78
90
3
64
6
19
74
1
27
63
77
30
43
18
96
50
85
22
11
34
42
61
88
16
2
89
75
28
10
46
92
47
55
70
31
84
58
21
23
40
12
67
52
60
26
14
25
15
91
41
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.28
2 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
4 3 4 5 9 hydrophobe
4 3 6 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
002E0C370000004C

>  <PUBCHEM_MMFF94_ENERGY>
37.1865

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.512

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17749108906799805293
11062470 55 16415483744020173728
11132069 177 18342460335085410781
11401426 45 17775000184977654016
124424 183 18334008402256507544
12932764 1 18040712580631259985
13380535 76 18342740723762936982
13675066 3 17312822684350571480
13690532 89 18259983786248268498
14123238 8 18410578404678073476
14325111 11 18412267246180517901
17834072 33 17967818284315052748
17834076 25 17632300068435246192
18186145 218 18411987948525431645
190213 19 12751521786060316408
200 152 17131832070870201261
20201158 50 18273500078319789454
20279233 1 18411421700369501415
20645477 56 18187363195476873197
20645477 70 18130510717057653207
20828058 21 11530478930790538298
20828058 44 18201721764482824082
22485316 2 18186515510318020368
2306618 200 18334573521580298649
23402539 116 18413100658735589708
23402655 69 17632018554777793873
23559900 14 18343022212135732656
265663 24 18260544537226127938
366044 4 18410293618297765787
42 15 17313104133636502354
5104073 3 18340770450301585664
69090 78 18272930535481046006

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.6
1.21
0.99
6.01
0.36
0.03
-0.47
-0.93
-0.39
0.03
-0.58
-0.07
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.557

>  <PUBCHEM_SHAPE_VOLUME>
161.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
