146152649
  -OEChem-06142410153D

 45 47  0     1  0  0  0  0  0999 V2000
   -4.5583    0.6330    2.2021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -3.2150   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -1.1975    0.4561 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.0616   -2.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.4300   -1.5069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    3.3260   -0.6087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -1.7923   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -0.5004    0.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4729   -1.3186   -0.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9758   -1.7402   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -2.9621    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    0.8257    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -2.0144   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    1.4028    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.4972   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -1.6776    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -1.5883   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -0.1839   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709    2.6431    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.7336   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    0.7088    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094    0.4550    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    1.3656    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512    2.1078    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -0.5506    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -1.0222   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659   -0.9532   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   -1.5684   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597   -2.6918   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -2.9422    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488   -2.9526    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188   -3.9063    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -0.2077    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    1.1194   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -1.0801    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -2.7184    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -2.2180   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -2.0167    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    3.1474    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    3.3021   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    0.5794    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    1.7606   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    0.5831   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486   -0.5811    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.7663    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  3  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152649

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.09
11 0.09
12 -0.03
13 0.63
14 0.18
15 -0.15
16 0.3
17 0.09
18 0.23
19 0.16
2 -0.57
20 0.16
21 0.09
22 0.2
23 -0.2
24 -0.18
25 0.1
26 0.1
3 -0.73
33 0.37
34 0.15
39 0.15
4 -0.21
40 0.15
45 0.18
5 -0.21
6 -0.62
7 -0.19
8 -0.07
9 -0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 24 hydrophobe
1 3 donor
1 6 acceptor
3 7 10 11 hydrophobe
6 6 12 14 15 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61CC900000003

> <PUBCHEM_MMFF94_ENERGY>
43.3091

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18271810072970937081
10670039 82 18189076290174179726
10871710 139 18263659492617579711
12107183 9 18118107097179628346
12173636 292 18408606937812893375
12390115 104 18342748407358786858
12403259 118 17676779694825204389
12403259 415 18272943721668850742
12422481 6 17751060437503406178
12633257 1 15864364527482564576
12925494 130 17685501949123866781
13257819 101 17703505619231382420
13965767 371 17896878751383375214
14142880 1 18334290972724218239
14178342 30 18187368761385281926
14466204 15 18336538409262833992
14739800 52 18338217341832297074
14950920 106 16154003433642798128
15003188 8 17896029962656168884
15119646 57 17418096511937245769
21315764 268 18270391828253313888
21401589 2 18272090500107470560
21864079 5 18261676948234942975
23227448 37 18336272249843789935
283562 15 18411694422567573991
2838139 119 17773867774887139920
2916195 48 18272930557599103416
3459 39 18268973385212652544
469060 322 18190479318572045147
508706 21 18339350963557938192
5104073 3 18334008376998771162
633830 44 17345484682022745189
6371009 1 18263914604942790940
7064713 232 18261116231690928740
7808743 9 18410007732647929768
79837 15 17968382359345022466
9862522 239 18041273258167330069
9981440 41 18334296452865676291

> <PUBCHEM_SHAPE_MULTIPOLES>
469.99
13.79
3.67
1.53
24.65
0.21
0.1
10.29
5.13
-3.96
-0.07
-0.11
0.51
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.012

> <PUBCHEM_SHAPE_VOLUME>
271.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
