24285161
  -OEChem-06302402213D

 32 33  0     0  0  0  0  0  0999 V2000
    5.1283   -2.8967    0.6995 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    2.4868   -0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    1.5429    1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391    0.3122    1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -0.2707   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -0.2338   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    0.3083    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919   -0.1603   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -1.1808   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    0.7500    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    0.5886    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -1.1441   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    0.7868    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    1.2677   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -0.9332    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4442   -0.1216    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    0.9858   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -1.2151    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173   -0.2556   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2801   -0.6173   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -1.0125   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -1.9548   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    1.5175    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160   -1.9016   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186    1.5628    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -1.6789    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    1.7238   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -0.4593   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4794   -1.6852   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690   -0.4275   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2264   -0.0684   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    3.0160   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24285161

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.11
10 -0.15
11 0.54
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.42
17 -0.15
18 0.11
19 -0.15
2 -0.53
20 0.06
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.45
4 -0.57
5 -0.55
6 0.12
7 0.09
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 8 9 10 12 13 rings
6 7 14 15 17 18 19 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>
34

> <PUBCHEM_CONFORMER_ID>
01728FE900000001

> <PUBCHEM_MMFF94_ENERGY>
62.4778

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411139181489079261
11796584 16 17917435362579118814
12107183 9 17834961871199210368
12236239 1 18342458140562837857
12730499 353 17167584894934379402
13167823 11 18411418418729858302
13533116 47 18410009923192156866
13760787 5 18410855482120047493
13862211 1 17988918977456413391
14251752 14 18339637846415348085
14251764 18 18131067134718945738
14341114 176 18113905957100541237
15183329 4 18202284697609797789
15250474 111 18270668874407333262
17349148 13 17632577141033568229
17834072 33 18410293631166485999
17844677 252 18041001730720043941
17857418 61 18272646839958763847
1813 80 18263371291806687270
18335252 98 17969231199474614859
19489759 90 15554452890480845187
20369508 70 17703504476079082816
20612939 158 18260834821460448092
20645477 70 18113616755794533714
21033648 29 17240749722999150613
21267235 1 18343310248983993814
220451 1 18413113878760984247
22061861 79 17894627028668429327
221357 26 18040148496474397364
2303208 19 17022630766807480187
23081809 10 18273215305267072897
23402539 116 17275101726584522629
23522609 53 18128563572644868009
23536379 177 18334013878545499329
23557571 272 16128389137710670360
23559900 14 18187364376265585089
29717793 49 18131639980356086804
300161 21 18340762732261230092
3004659 81 18273219690317893046
3014965 18 18260823761444985063
34797466 226 16081382863802276959
4072396 5 17417810612769530798
4073 2 17968383462750229322
46194498 28 17167866361748625014
465052 167 18410579470115319286
5104073 3 17703226329892021955
522135 26 18334575754836152852
5281201 14 17530963558229468950
542803 24 18334577953753965349
559249 180 18268988683247811451
6025842 7 18260270759484913542
7164475 11 18338518517829749152
8272917 22 18409733954484949446
9981440 41 17331108906940593752

> <PUBCHEM_SHAPE_MULTIPOLES>
394.94
15.12
1.99
1
10.19
0.45
0.01
4.79
-0.93
-3.71
0.04
0.48
-0.04
-1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.904

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
