16915
  -OEChem-05072412513D

 43 44  0     0  0  0  0  0  0999 V2000
   -1.2561   -1.9199    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -1.5527   -1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    0.4143    0.6972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    0.1893    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.0246   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -0.0018    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    0.5088   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -0.4960    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    0.8516    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.1852   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742   -0.0254    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    1.0615   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    1.2384    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.9273    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    1.6627   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    1.8393    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    2.0515   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -3.2473   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727    0.5863   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -3.9272    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    2.0664   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    1.0577   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.6953    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    0.9592    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.4516   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.2318   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -0.5403    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -1.5181    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.0420    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.0623    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    0.7612   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    1.0888    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.9540    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    1.8264   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    2.1400    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    2.5184   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   -3.2011   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -3.8091   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    1.3232   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.4241   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -4.9467    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -3.9641    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -3.3659    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 19  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16915

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 0.66
11 0.41
12 -0.15
13 -0.15
14 -0.29
15 -0.15
16 -0.15
17 -0.15
18 0.28
19 -0.3
2 -0.57
3 -0.81
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
39 0.15
4 0.2
40 0.15
7 0.27
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 19 hydrophobe
1 2 acceptor
1 3 cation
6 3 4 5 6 7 8 rings
6 9 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000421300000001

> <PUBCHEM_MMFF94_ENERGY>
46.2023

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18411705357189748148
11132069 177 13190343422378529488
121448 382 18272079483964625589
12507560 40 16878788179847244329
12616971 3 17385719206609870432
12643181 29 18341902836664729478
12714826 92 18058168508785742218
12788726 201 18047204225840927238
12892183 10 16298950827303389281
12969540 114 18262786381131879444
13052359 8 18409725179798094259
13214271 11 16732702735885882264
13583140 156 17530687619059946673
14713325 29 18341058509437137238
15163728 17 18120938300006797997
15309172 13 18336260124871765593
16752209 62 18267566069773163479
16945 1 18335135350130303448
17980427 23 16877949291810283973
18186145 218 17417514840021122376
19765921 60 17916017954746673625
204376 136 18337388236607475481
20602899 9 15267336336170599510
20645476 183 18410564081136221229
21033648 29 18265597828243728032
21202864 24 18338809999921621099
21524375 3 18058436626139602225
22182313 1 17773619224528301630
22224240 67 18341900671694906265
2255824 54 17767682755212788487
229495 10 16734644408816326436
23227448 37 18334574702559194276
23402539 116 17775280522136697680
23419403 2 15261496821584034647
23493267 7 18343864424704241090
23557571 272 18272094945546269388
23558518 356 17972042701856133196
23559900 14 18202284693937270516
23598288 3 18197503028534994078
283562 15 18118958337542695074
3729539 64 17834696898067905310
3759504 43 18413387622543133567
4340502 62 18270691849104491729
4409770 3 18338512058193778311
458136 41 18197496217033373347
474 4 18128534873372228129
59755656 520 18341336604337545113
633830 44 17914899729703886525
81228 2 18194385913471337787
9981440 41 15978292773846437209

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
8.57
3.12
1.42
11.53
4.53
-0.08
-5.19
0.64
-4.79
0.07
-0.12
-0.19
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.057

> <PUBCHEM_SHAPE_VOLUME>
224.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$