69775162
  -OEChem-04192422413D

 56 61  0     1  0  0  0  0  0999 V2000
   -9.0806    0.5878    0.3317 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515    0.6191    1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085   -0.9341   -1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    1.6892   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    2.9264    2.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -0.3583    0.3451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.3353    0.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    0.4678    0.4679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005    1.4721   -0.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -2.7176    0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -3.1079    0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161   -0.1352   -1.0370 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5346   -0.3875    0.3231 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5825    1.3400   -0.9469 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9499    1.4871    0.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4241   -0.4864   -2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    2.9066    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -1.4275    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -0.8941    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    0.7571    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -2.3089    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    0.0328   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -0.4193    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -1.6938    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    0.3620   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584   -1.7882    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584    0.2405    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    1.4244   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   -3.4851   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8013   -0.0458    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1591    2.3325   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8015    0.8549    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4832    2.0248   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022   -1.3625    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    1.9666   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693    1.1303    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368   -1.5438   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295   -0.3356   -3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    0.1187   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743    3.2538    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648    3.5931    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421   -1.8693   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439    1.5366   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    1.7499    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -3.1508    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -2.7118   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    0.1540   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    0.7751    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   -1.4948    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -2.4127    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039    2.2168   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.8434    2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -4.5484   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0658   -0.9535    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9132    3.2445   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2765    2.7100   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 42  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 17  1  0  0  0  0
  5 52  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 51  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  2  0  0  0  0
 11 26  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 19 26  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69775162

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
41
109
99
83
80
23
72
27
62
97
19
43
25
87
92
95
110
13
50
79
37
61
114
47
101
40
14
66
105
86
68
88
65
98
38
76
108
75
94
52
71
84
77
54
82
112
20
32
4
42
81
56
18
74
90
49
48
73
26
53
69
91
106
8
15
96
28
3
113
24
39
93
33
60
57
100
44
10
11
104
34
116
103
45
78
64
31
12
59
21
89
17
55
30
6
102
107
63
115
7
67
111
16
70
29
85
51
22
35
9
36
2
5
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.19
10 -0.57
11 -0.62
12 0.28
13 0.54
14 0.28
15 0.28
17 0.28
18 0.11
19 0.23
2 -0.56
20 0.04
21 0.37
22 0.55
23 -0.18
24 0.18
25 -0.33
26 0.41
28 -0.15
29 0.47
3 -0.68
30 -0.15
31 -0.15
32 0.19
33 -0.15
4 -0.68
42 0.4
43 0.4
44 0.15
5 -0.68
51 0.27
52 0.4
53 0.15
54 0.15
55 0.15
56 0.15
6 0.05
7 -0.84
8 -0.57
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 9 cation
1 9 donor
3 10 11 29 cation
3 6 8 20 cation
3 7 11 26 cation
5 2 12 13 14 15 rings
5 6 8 18 19 20 rings
5 9 23 25 27 28 rings
6 10 11 18 19 26 29 rings
6 27 28 30 31 32 33 rings
6 7 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0428AF3A00000001

> <PUBCHEM_MMFF94_ENERGY>
92.1324

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967254196073887929
10554248 39 18115571661303679855
10981352 41 11530478935107176616
11007060 377 18336834109292412233
11181472 205 17487344747135997585
11991303 11 17274815891889070775
12342043 65 11675416541254172944
12422481 6 17313374613745024534
12730499 353 18410294674991693299
13685833 64 9583516516703744951
14216079 64 9655576310160528313
14294032 229 18339086011679546423
14394314 77 18269844112792569881
14556957 393 16630539431237523257
14565420 104 17968091993252953651
15183329 4 15841556266538846845
15392192 104 15864080870335440218
15400415 2 18335138653429801915
15510800 12 8502384329740471744
15840311 113 17531254963096728198
15961568 22 17822015259775243029
17980427 23 17530969132818081015
18608769 82 18335706070470847787
19301679 30 7997701899879668034
19611394 137 17532393009582585993
19841028 212 13110694792084646620
20281389 69 18187362112786132441
20715895 44 18411696626011975448
21033648 29 18338790234492706864
21585481 104 16056611923701948153
23559900 14 18412257372525913193
24771293 8 18267009747592882212
2838139 119 18410845543091191855
3411729 13 18187643566061783682
34797466 226 17917714582423367501
3504750 166 11818994081213473427
3918712 181 18341606053533337648
4073 2 18040723554700586867
4093350 32 17418092122396422356
44249763 50 18200021970982683958
44317340 157 18201999915292284054
5080951 261 15647617886826578691
5109719 28 18336556005126725873
5219985 13 18408884057355389438
5758199 1 18410576176449870641
59682541 35 18186809089361910753
59682541 52 16845297120563976708
6697151 62 17251147560046193343
9849439 229 18334855043548403074

> <PUBCHEM_SHAPE_MULTIPOLES>
618.49
23.05
3.18
1.31
19.42
0.99
-0.15
-18.58
-1.68
-2.08
0.54
-2.7
-0.72
2.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1383.134

> <PUBCHEM_SHAPE_VOLUME>
330.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$