8071035
  -OEChem-04262406153D

 47 49  0     0  0  0  0  0  0999 V2000
   -3.4958   -2.0843    0.1591 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790    1.6493   -2.0983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    2.3281    0.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -2.7974   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214   -4.2603   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -0.5877    1.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -0.1883   -0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    0.8391   -0.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256    1.7657    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    0.2496    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -0.4053    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    0.2883    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    1.7752    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    2.0413   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145    2.4937    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.5901    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -1.9105    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -3.0871   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    0.7039   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.2221    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -3.9004   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    0.5766    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    0.5165    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800    0.9693   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648    0.8491    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329    1.3018   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252    1.2417    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    0.1116    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053   -0.2223   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    2.2376   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    2.1099    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907    3.1071   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    1.5039   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    1.7424   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0607    3.5718    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0711    2.1207    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1036    2.3742    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -0.8768    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.5250   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -4.5718    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -4.4348   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -3.5034   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.2173    2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    0.9945   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9817    0.8030    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721    1.5993   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9790    1.4989    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8071035

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.18
11 -0.14
12 -0.18
13 0.46
16 0.06
17 -0.05
18 0.81
19 0.5
2 -0.38
20 0.54
21 0.28
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.56
38 0.37
39 0.37
4 -0.43
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.57
7 -0.49
8 -0.49
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 9 14 15 hydrophobe
5 1 11 12 16 17 rings
6 22 23 24 25 26 27 rings
6 3 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
8

> <PUBCHEM_CONFORMER_ID>
007B277B00000005

> <PUBCHEM_MMFF94_ENERGY>
93.4027

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.842

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17691687109920072495
11135609 187 18338507527488493309
12107183 9 18264198124767332226
12236239 1 17967814976910861248
12390115 104 18272380762761335811
12422481 6 17822005355258553766
12597179 24 18201723933578699718
12616971 3 17313098683856052428
13140716 1 17832714839337936571
13540713 4 18267324066184518203
14068700 675 18051401061951015167
14294032 229 18272091626291436795
14466204 15 18410011026672009545
14790565 3 18408608054356521652
14840074 17 17748830730579667532
15042514 8 18049448338143570939
15230672 131 18410296883686675486
15420108 30 18410847729651850455
15927050 60 18341895181925679975
16110190 28 17967533493080608436
17980427 23 17895201025567535933
20511986 3 17894899759418967856
20554085 129 18130210576157952681
21033648 29 18059001886996647088
21279426 13 18201168676407713854
23522609 53 17749970945955964540
23559900 14 18200612314759544916
3411729 13 18335703771777251139
4015057 19 16056312955249211290
5104073 3 18263654957438193955
5265222 85 18196945589815722076
5385378 56 18267874891185890929
58260988 114 16371578136284780379
59755656 520 18341325630574758964
6327066 14 18335414630763997445
7064713 232 18409164437462826092
7226269 152 18202849854860405145
9981440 41 18409454674400090267

> <PUBCHEM_SHAPE_MULTIPOLES>
529.91
15.3
3.84
1.26
16.26
5.03
0.29
-13.02
-3.47
-3.9
0.63
0.72
-0.71
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1108.402

> <PUBCHEM_SHAPE_VOLUME>
302.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$