5872230
  -OEChem-05052414323D

 34 36  0     0  0  0  0  0  0999 V2000
    0.7855    4.1137   -0.1294 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -2.5311   -1.4805 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948    1.2804    0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -3.1286    0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -0.7272   -0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -1.1476    0.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -1.8209    0.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -1.0114   -0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -0.4040   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -0.3686    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    1.0411   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    1.0753    1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4102   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -1.1684    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.1217    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    0.1505   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -1.9153    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    1.3224    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    1.4701   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    2.4992   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    2.5590   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363   -1.0821   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -0.5408   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -0.5434    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -1.0357    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191    1.7422   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1236    1.2487   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801    1.3074    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    1.7755    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.4716    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -2.8259    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.2804    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315    1.5285   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.5332   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5872230

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
10 0.3
11 0.28
12 0.28
13 0.5
14 0.11
15 0.01
16 0.42
17 0.77
18 -0.15
19 -0.14
2 -0.38
20 0.11
21 -0.15
3 -0.56
30 0.37
31 0.4
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.66
6 -0.41
7 -0.52
8 -0.66
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
1 8 acceptor
1 8 donor
5 8 14 15 16 17 rings
6 15 16 18 19 20 21 rings
6 3 5 9 10 11 12 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>
9

> <PUBCHEM_CONFORMER_ID>
00599A6600000001

> <PUBCHEM_MMFF94_ENERGY>
58.4616

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.49

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18335150804224254082
11265709 11 18118677713518187138
116883 192 18125161528969922174
12403260 363 17762041534696746812
12633257 1 18261944202479854562
12788726 201 18046064853149360602
13134695 92 18336542716450179198
13464514 151 18336833112395586942
13583140 156 18260554428847469371
14790565 3 18047197637857571788
15042514 8 17399512321924125978
15081414 286 18411149043140400008
15210252 30 17968388926434258188
1601671 61 18336266842564762876
18335252 114 18194104237243497189
20567600 299 18341327915487525144
20681677 76 18261113010803053515
21033648 29 17023177185795659237
21033650 10 15769234772741497467
21120745 212 16019693368368100162
21478907 32 17688588265309105618
21860390 5 18341618118048103036
221357 26 18263353720968924277
22907989 373 17702375355252840607
23227448 37 18338799039128301191
23402655 69 18341332283769231092
23598291 2 18201431527804907406
25 1 18261956357553761338
350125 39 17759252077670351690
474 4 18264486354883073410
543358 83 18411700976365108878
7832392 63 18412823620502300198
84936 182 18056194923957859512
9971528 1 18271518689979759634
9981440 41 17690548011118982208

> <PUBCHEM_SHAPE_MULTIPOLES>
410.3
8.95
4.01
1.06
6.12
1.9
0.05
1.95
0.21
-2.91
0.45
1.27
-0.16
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.199

> <PUBCHEM_SHAPE_VOLUME>
237

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$