66297527
  -OEChem-05032420363D

 36 38  0     0  0  0  0  0  0999 V2000
    4.9075    0.1548    0.3561 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    0.9633   -0.8677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -1.2505    0.0840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -0.5347   -1.4140 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -2.2146    0.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -0.2883   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    0.1159    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -0.1862   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.0249   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    2.3025   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315   -0.0269   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.0041    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -1.1210    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -0.8118   -2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    0.6498    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008    0.3747    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    3.2211    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -0.9129   -2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    1.0434    2.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569    0.9056    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -3.4131    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353    2.1114   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    2.8351   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -1.1352   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946    0.7722    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3554    0.2770    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    2.7897    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    4.1579   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    3.4695    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -1.3146   -3.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    1.4555    3.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    1.2101    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -2.0455    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -3.2128    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -4.1173    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -3.9034    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  2  0  0  0  0
  4 11  1  0  0  0  0
  4 18  2  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66297527

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
12
14
3
10
5
13
8
9
2
4
7
6
11
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.11
10 0.14
11 0.31
12 0.11
13 0.41
14 -0.15
15 -0.15
16 -0.15
18 0.16
19 -0.15
2 -0.62
20 -0.15
21 0.37
24 0.15
25 0.15
26 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.4
4 -0.62
5 -0.87
8 0.62
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 17 hydrophobe
1 4 acceptor
1 5 donor
3 2 3 8 cation
3 3 5 13 cation
6 2 3 8 9 12 13 rings
6 4 6 7 11 14 18 rings
6 7 11 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
03F39EB700000001

> <PUBCHEM_MMFF94_ENERGY>
74.4033

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.839

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17385720292360812308
10498660 4 16773525395133419249
11640471 11 18202291319990640049
12236239 1 18201719548147733119
12363563 72 14563393872542882641
12553582 1 18118681011778874018
12788726 201 17773310352119071303
13009979 54 18059847325338898890
13140716 1 18189052169890824770
13533116 47 18187378592992359643
13583140 156 18408612448435054841
13965767 371 17843418292554430552
14386348 63 16732988600086846723
14739800 52 17130129035503768504
14787075 74 17478329098767611231
14844126 61 16747581082504903146
15842332 3 18201993339602349711
16752209 62 17132110252023740759
173720 79 17845087369197087937
1813 80 18052829052846562910
19049666 15 16806154446095283519
20511986 3 18059281123968640633
20645477 70 17894900820038298662
20715895 44 17623862223648571241
20739085 24 18268716000575811118
21033648 29 17458332078808837460
21427221 339 18057331586799206810
21756936 100 17982195575369167252
22112679 90 17988920076350901637
2255824 54 18409728461295578830
23402539 116 16702295750145901781
23526113 38 17169251668636504018
23557571 272 15482664715040044567
23559900 14 15285347397838761726
23598291 2 18273217512374088596
238918 7 16179049913376267928
31174 14 18041004994515296074
38570 142 18052852365950384988
4340502 62 18261406589155723803
4409770 3 15820477181388918023
474 4 18339078323640224096
48014 12 15379356062879889605
5895379 119 16988577805074306568
6049 1 17022906700912343023
633830 44 18268726054951716300
7097593 13 18267027154445810874
7615 1 18130496487893843381
77492 1 18273492377490907191
7808743 9 16845298206700332961
88987 49 16845570907195831885
9981440 41 17052162790432055376

> <PUBCHEM_SHAPE_MULTIPOLES>
418.19
8.68
2.56
1.97
0.32
0.33
0.04
-2
-1.7
3.74
-0.83
-2.14
0.28
-2.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.674

> <PUBCHEM_SHAPE_VOLUME>
235.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$