16078952
  -OEChem-05032422213D

 36 38  0     1  0  0  0  0  0999 V2000
    5.0414    0.6943    0.6801 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -1.7281   -1.0785 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -0.2084    0.4806 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -2.1808    0.9464 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    4.1631   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168    0.6091   -0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    0.1734    0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    1.7920   -0.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    2.0585    0.3192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -0.7259   -0.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5875   -0.1303    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715    0.7985    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    0.9035    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    2.3584   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587   -1.2106    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -1.8772   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    2.8049   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.6356   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    2.9661   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.7168    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -1.7957   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.9579    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -3.0368   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -3.1179    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    0.0453   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    0.4563    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -0.9144    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -2.6595   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -2.3351   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -1.5263   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783    1.9463   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    3.8079   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -1.7673   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8071   -2.0386    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -3.9397   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -4.0842    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16078952

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
41
37
24
35
17
34
20
27
25
22
43
38
33
13
23
6
18
32
39
42
30
26
9
12
36
10
21
5
40
3
14
11
8
28
4
15
16
19
7
29
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
11 0.06
12 0.6
13 0.49
14 0.03
15 1.02
17 -0.05
18 0.1
19 0.77
2 -0.34
20 0.18
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.34
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.34
5 -0.57
6 -0.15
7 -0.66
8 -0.5
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 16 hydrophobe
1 5 acceptor
1 8 donor
1 9 donor
3 6 7 13 cation
5 6 8 13 14 17 rings
6 18 20 21 22 23 24 rings
6 7 9 12 13 14 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12

> <PUBCHEM_CONFORMER_ID>
00F5586800000001

> <PUBCHEM_MMFF94_ENERGY>
89.9134

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18195809557722767190
10906281 52 18189352297636559208
1100329 8 18051690246694162716
11265709 11 18410295791529761125
11552529 35 18057603157903151416
11578080 2 17917131828265644305
116883 192 18337674118051963221
12107183 9 18341344297446951161
12422481 6 17913231792561353907
12553582 1 18265073425483689738
12623949 98 17703237221992719598
13004483 165 18339632352508481291
13083527 12 18410288129830714836
13140716 1 18051971712912159800
13544653 18 18334583421110131218
13583140 156 17773856659095156840
138480 1 14591239583809568548
13911987 19 17755603863967783572
14117953 113 18200596891537721023
1454969 45 18337673113926375756
14767858 380 18189637041647592862
14790565 3 17689157129205770196
14840074 17 18059853999717765598
14863182 85 18191872442801822812
14866123 147 18050007693124170697
15042514 8 18122346770201411160
15250474 111 18056756766168934327
15352361 1 18410012109014077187
15927050 60 17475799127440562348
17492 89 18266739087153801722
17818456 19 17916602925166428313
1813 80 17822016388787009092
19141452 34 18124601877208772241
20645477 70 18188491401137237627
21478907 32 18337673010209019553
22113638 7 18270395126087019223
221490 88 18190186865500637371
23559900 14 18336545035542576081
3004659 81 18113898268787399527
314194 84 18340770463371408395
3421961 26 18411419556996262825
46194498 28 17604705702638557487
463206 1 18337672043525016263
5104073 3 18127119789565483890
5283173 99 18042675114065685917
59554788 248 17416957336470828566
6443956 14 18335140907612041981
7164475 11 18335704910017638876
7970288 3 18409727357083581411
79837 15 17622452636286855801
9709674 26 18263089838193939218

> <PUBCHEM_SHAPE_MULTIPOLES>
448.16
10.53
4.25
0.83
4.85
2.08
-0.01
-9.13
-1.15
-0.67
0.67
0.32
-0.15
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.546

> <PUBCHEM_SHAPE_VOLUME>
248.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$