56947234
  -OEChem-04242412333D

 54 57  0     1  0  0  0  0  0999 V2000
   -9.6436   -1.3629    0.4699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    0.3200   -1.6295 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -2.8757    1.2742 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6025    0.0696    0.9205 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7704    1.4962   -0.2527 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4363   -0.5144   -1.0411 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -0.8792   -1.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.2921   -2.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.3211    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982    0.9711   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826    1.1244   -0.2423 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7519   -0.9193    0.9115 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.5116    0.4195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    0.2704    0.8354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1789    0.7436    2.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    2.2440    2.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673    2.3002    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    3.0827    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    0.3040    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5688   -0.1530   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6586    0.7003   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394   -1.3807   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -1.2699    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9186    0.3263   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9994   -1.7548    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0890   -0.9013   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -1.2453    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -2.5464    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -0.6766    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465   -1.4893   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    0.6894    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744   -0.9361   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    1.2428   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    0.4301   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726    0.4880   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -0.7565    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    0.1922    2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.5046    2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484    2.4505    2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    2.5555    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1112    1.9901    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    2.9564   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    3.4391    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    3.9782    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418   -1.6744    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5495    1.6615   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079   -2.0642   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7586    1.0015   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177   -2.7145    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -3.3093    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -2.5541   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    1.3426    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424   -1.5782   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    2.3074    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 35  1  0  0  0  0
  5 35  1  0  0  0  0
  6 35  1  0  0  0  0
  9 19  2  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 45  1  0  0  0  0
 13 23  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 31 33  2  0  0  0  0
 31 52  1  0  0  0  0
 32 34  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56947234

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
102
52
49
115
104
9
31
105
28
27
36
56
50
120
72
14
19
59
95
6
122
26
60
98
78
20
67
99
82
103
55
71
62
64
48
58
93
84
32
116
29
113
57
119
91
16
40
3
70
46
112
23
90
86
89
2
109
47
110
87
41
97
101
66
69
30
51
21
13
118
54
33
45
108
63
7
35
42
83
92
8
73
114
34
121
106
11
38
76
44
81
22
77
10
96
85
117
75
17
24
107
80
39
37
68
88
53
74
79
15
25
100
12
18
61
43
65
94
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
10 -0.36
11 -0.85
12 -0.49
13 -0.57
14 0.42
17 0.36
19 0.57
2 1.45
20 -0.01
21 -0.15
22 -0.15
23 0.44
24 -0.15
25 -0.15
26 0.18
27 0.17
28 -0.11
29 0.05
3 -0.08
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.08
35 1.3
4 -0.34
45 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.34
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.34
7 -0.65
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0364F22200000001

> <PUBCHEM_MMFF94_ENERGY>
79.086

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18060420231753973683
10299344 5 15698000742824557023
10595046 47 18340206280377134523
10670039 82 17917429800474943056
10674148 151 15052014567530784151
11135609 187 17968373447492831531
11146851 88 15936413351086348980
11374522 184 17748828531930990659
11443803 9 18187077378509909370
12082328 90 18059858320502201452
12107183 9 9223229654689546827
12373685 5 15430031076075028602
12758862 56 11312052136834184118
12788726 201 18059005087369670595
13673619 4 15267339617557547867
13690498 29 17561078077681415753
13726171 33 17314777509684875029
14118638 360 18060140899385902586
14347424 109 10159690301036961102
14428016 545 10159700192472620931
14444916 359 15554448496665823439
14675019 173 13830130607187808731
14856354 85 17774998021147788847
150020 25 18408038529087543607
15183329 4 17846495924906640358
15461852 350 17603870022225312258
15684393 108 17632297848322432622
1577012 14 18271249309778245112
16992752 21 18131072641209865369
16994733 274 16733536114993767693
18335252 98 18187083958220509971
20105231 36 17917992797942452399
21033648 29 16588592985175085746
21150785 3 18334012800234479390
21403212 168 8935006967019814489
21792961 116 13973691585763089016
22164985 6 15410890765818403388
24771293 8 16588302748976665263
335507 130 17418093222213758492
3552219 110 18201728358149603001
395649 100 17386007329906526811
4258327 124 17241060901769194246
4366758 6 13695582261490020561
439807 62 13542469765732771926
497634 4 18338232649222495925
5080951 261 15792032086267499425
5381727 24 17603579738724449642
54039377 194 17704071820042153487
57366028 249 18200877408457662984
6058803 2 17837491847486547219
6371380 46 12751233723104992559
6394761 36 13398632753988194135
6691757 9 13551478038481982153
70634741 139 18408885114734170705

> <PUBCHEM_SHAPE_MULTIPOLES>
669.61
30.32
2.49
1.69
35.05
0.16
0.04
-0.2
-9.26
-1.35
1.16
-2.08
0.59
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1413.314

> <PUBCHEM_SHAPE_VOLUME>
379.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$