49783426
  -OEChem-05092422213D

 44 45  0     0  0  0  0  0  0999 V2000
   -6.6260   -1.0880   -0.8074 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    2.7367    0.4725 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542    1.9344   -1.0838 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4072    1.4091    0.9907 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8683    1.2050    0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -2.3822   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    0.4721    0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -0.6150    0.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -0.2551    0.3776 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -1.3455    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -1.3250   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -0.8080    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    0.0372   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    0.5368    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    0.8426   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    0.7833   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515   -1.2005    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352    1.2467   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -0.4448    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    0.6231    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138   -1.6996   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930    0.4363   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678   -1.8864   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -0.8183   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142    1.6052    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -2.3873    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935   -2.0785   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -1.6024   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -0.7132    2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -1.5343    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    0.8000   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -0.0227   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.8308    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    1.3235    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.3841    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    1.4327   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -0.2470   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7633    0.6117   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5435    1.2096   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2256    2.2782   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    0.6857    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    1.5962    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -2.5733   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152   -2.8701   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49783426

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.3
13 0.3
14 0.3
15 0.57
16 0.06
17 0.69
19 0.12
2 -0.34
20 -0.15
21 -0.15
22 -0.14
23 -0.15
24 0.18
25 1.16
3 -0.34
35 0.37
4 -0.34
41 0.37
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.57
7 -0.66
8 -0.73
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 18 hydrophobe
1 5 acceptor
1 6 acceptor
1 8 donor
1 9 donor
6 19 20 21 22 23 24 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02F7A28200000001

> <PUBCHEM_MMFF94_ENERGY>
46.3148

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259707779324127745
10554248 39 18192973959804897055
10595046 47 18410006611888643451
10670039 82 18413671300928134080
11315181 36 17894631491856673091
12236239 1 18187079551124933522
12390115 104 18131355181385983843
12596602 18 17022620845322529721
13668630 136 13758068593406460133
13690498 29 17773869977878581911
14251751 18 7925914781364871326
14251764 18 18040996262872955701
14528608 73 18343295964112664963
14556957 393 15697734695660570536
15183329 4 17561092380317727642
15188451 53 8286196132809421947
1577012 14 18335135384268359402
15961568 22 18334859402813712460
18222031 100 12895067405865339258
19427546 20 18410005568775956839
2026 5 14116699561862952692
20526848 3 18113341929537798188
20567600 247 12895080591836593628
21623969 137 14345792743130542224
21637258 2 11887676156894380690
22061861 79 15985103007039721925
221357 26 16702306763138076018
22224240 67 14707204466165311338
23081809 10 18335690633424839371
23559900 14 17704068516679527042
300161 21 18334290955222666587
3472631 163 18335704979184852470
34797466 226 17560520710905345157
397830 11 11963682170165179982
4073 2 18113904874664178218
4098825 35 18341616971708858374
4325135 7 18412260670722991479
445580 37 18342461447482174217
5104073 3 13912865489880744164
543368 44 18334858308050140957
5718773 13 8430017751761222817
5758199 1 17748827445272330138
5937810 71 17846227652116702824
59682541 52 17274831221144028286

> <PUBCHEM_SHAPE_MULTIPOLES>
467.86
22.17
2.1
1.26
12.87
0.39
0.07
11.92
-6.07
-2.84
-0.04
1.89
0.11
-1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.237

> <PUBCHEM_SHAPE_VOLUME>
268.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$