9848818
  -OEChem-07012623213D

 79 82  0     1  0  0  0  0  0999 V2000
    6.5664    2.6004    0.0345 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    1.0280   -3.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305    3.4214    2.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -2.0313   -0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2281    3.4359   -1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994    3.1947    1.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    2.3768   -0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -0.2329    1.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -0.3451   -0.8110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8402   -1.6704   -0.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7446   -0.2463   -1.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5165   -0.3560    0.2539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0747   -0.2170    0.0723 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6897   -1.4560   -0.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3927    1.1159   -0.6803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5644   -1.7351    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -1.6070    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    1.0518   -1.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2224   -0.2331   -1.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -0.8464   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    1.2279   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368   -0.2040    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -2.9374   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -2.6760    0.3452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1480    2.3670    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6472   -1.4127   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    1.0286    2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8922    2.3042    1.5192 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0118   -2.5136   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -2.9650    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -1.3710    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -1.2745    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990    0.0889    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447    1.0891   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    0.4860   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -1.0817   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    0.4994    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -0.6706    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4635    1.1193   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -0.9327    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -2.6782    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -1.5680    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -2.5171    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    1.9136   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -0.7927   -2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    0.8065   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -0.0790   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -1.5956   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296    2.1967   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    0.4879   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9178   -0.2378    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228   -1.1061    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -2.9978   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -3.8472   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233   -2.9907   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -3.5638   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690    3.2646   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    2.5211    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1474   -1.5593   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646   -2.3498   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7124   -1.2640   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178    1.0448    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612    0.9871    3.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734    2.3562    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.4514    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408   -2.3974   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    1.8757   -3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0574    2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -3.4903    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -3.6302    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517    4.2260    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -1.5155    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495   -0.4056    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434    0.3416    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334    0.4897    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597   -0.8311    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292    0.6856   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    1.3313   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560    3.1460   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 34  1  0  0  0  0
  2 18  1  0  0  0  0
  2 67  1  0  0  0  0
  3 28  1  0  0  0  0
  3 71  1  0  0  0  0
  4 32  2  0  0  0  0
  5 79  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 74  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 31  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 33 34  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9848818

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
18
93
103
68
104
58
88
85
28
102
66
31
60
86
63
73
83
53
70
82
35
57
56
92
65
51
87
72
84
48
59
42
79
32
61
12
13
67
96
19
23
94
40
89
37
90
62
27
33
95
44
100
98
77
46
106
14
50
34
99
76
20
78
80
17
81
24
30
3
64
41
54
47
97
74
26
21
39
101
43
6
36
10
105
22
71
29
25
7
5
91
2
11
15
75
45
38
8
16
9
1
69
49
52
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.38
18 0.28
2 -0.68
28 0.28
3 -0.68
31 0.06
32 0.57
33 0.3
34 0.11
4 -0.57
5 -0.68
6 -0.65
67 0.4
7 -0.65
71 0.4
74 0.37
79 0.5
8 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
4 1 5 6 7 anion
5 9 10 14 19 20 rings
6 11 12 13 15 18 21 rings
6 13 15 22 25 27 28 rings
6 9 10 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
009647F200000004

> <PUBCHEM_MMFF94_ENERGY>
99.6459

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.304

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603866702463434338
10369192 42 18202284697636600527
10693767 8 10087640365072934492
11007060 377 18040711476787904011
11456790 92 18115016408922644066
12013929 29 18058177120068843640
12422481 6 17458065958218462230
12677640 9 17902797693085383230
13782708 43 11025798704232568786
14202776 33 17775276193072836367
14394314 77 18342742914017644312
14849402 71 18339927111808930969
14856354 85 17560795581008884599
14904525 67 18272088245371804080
15183329 4 18412258450362380624
15519825 34 15502382274114454976
15840311 113 18338522932565045053
17686467 74 18187645873229303027
18393751 57 18260552216744302035
20567600 247 8286193946803053896
20691028 202 18341328981271859016
21033648 29 17604708859761305173
21033650 10 15195023651515301322
22122407 14 18272094902638957472
23559900 14 16954226677984346567
23569914 152 8023982168834335608
2748736 6 18341606027963116808
2838139 119 17846773018552414112
328310 630 18272652337643367073
3418910 222 17989211443513378705
392239 28 18187926132144244933
397830 11 18113904870289517546
4169191 19 18408603673442296548
42767 39 9799406690370586692
5104073 3 17097206126029129634
5223283 242 18198353849822034022
5364581 5 17822577238902329500
5718773 13 8862949364439294792
57724786 102 18270116803948469858
5911458 16 18060140903443844272
6608658 132 16415205533197575155

> <PUBCHEM_SHAPE_MULTIPOLES>
663.36
21.07
3.85
2.1
30.78
1.59
-0.3
19.5
6.12
4
1.04
-3.14
0.91
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1365.023

> <PUBCHEM_SHAPE_VOLUME>
384.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
