94583
  -OEChem-10101915223D

 44 45  0     1  0  0  0  0  0999 V2000
   -1.9340   -2.4061    2.8038 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -2.9037    0.6326 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -0.1576    0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -2.0353   -0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    2.1275   -1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -0.0807   -1.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -0.8093   -1.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6117   -0.8290   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -2.1115   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212   -1.0842   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    1.3448   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    0.1044    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    1.9743   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -1.1972    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.1024   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    0.5847    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.1297    2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -1.9099    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872   -1.8152   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    2.2164    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    2.3090   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -2.2189    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    2.8113    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    2.9040   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    3.1551    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -0.1847   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -2.6145   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -2.8297   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -1.9455   -2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -0.8228    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.9510    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.7801   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    0.9012    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066   -0.1922   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    1.4311   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    1.3423    2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.7661    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    2.0666    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732   -2.0534   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    1.9535    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    2.1193   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    3.0067    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    3.1718   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    3.6181    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94583

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
133
137
91
122
100
52
67
148
107
23
135
147
157
80
89
48
105
99
14
127
27
72
63
117
94
141
57
138
85
60
104
121
154
16
128
46
69
45
139
101
158
70
55
102
50
153
77
123
95
88
134
110
90
61
9
65
29
98
71
156
11
58
84
83
62
144
136
51
111
34
119
21
118
20
79
54
38
132
49
12
66
19
120
124
43
53
155
130
131
152
74
39
146
25
24
8
114
108
75
35
47
145
73
42
106
40
64
140
78
82
143
81
26
86
113
129
126
28
149
125
93
18
2
76
97
103
4
151
68
115
142
150
10
56
109
6
33
3
112
5
37
13
92
32
15
41
30
44
7
116
59
31
17
36
22
96

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.66
11 0.54
12 0.28
13 0.09
14 -0.15
15 -0.15
18 0.18
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 0.19
23 -0.15
24 -0.15
25 -0.15
3 -0.43
31 0.15
32 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.48
7 0.36
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
3 12 16 17 hydrophobe
6 13 20 21 23 24 25 rings
6 8 14 15 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001717700000001

> <PUBCHEM_MMFF94_ENERGY>
96.1039

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18267604561364853645
11578080 2 17702967862590632016
12422481 6 18270136664203801289
12788726 201 18334291006704109305
13134695 92 17905600361293680671
13140716 1 18338519767506567541
13583140 156 16009043743427743172
13965767 371 17630356161974303779
14468879 13 17772439414075687544
14787075 74 17986935389634354461
14840074 17 17764584713645421616
15420108 30 17340129257547925669
20600515 1 17823409568782608071
21041028 32 18264772245534570239
21049683 118 17979046337701533105
21421861 104 18044678591723322657
23419403 2 17699599976807136739
23557571 272 18413107277232733046
24893989 43 14150281983099815200
3380486 145 18057590161385023599
3383291 50 16826165334536995511
35225 105 17898034363705147331
4340502 62 18053665781427687909
474 4 17628905738818165176
5104073 3 18338217290751580082
81228 2 18335431131685093343
9981440 41 17629730462832952938

> <PUBCHEM_SHAPE_MULTIPOLES>
486.5
6.55
4.12
2.2
6.79
0.97
0.91
0.25
2.16
-4.85
0.66
0.17
-0.77
1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1025.318

> <PUBCHEM_SHAPE_VOLUME>
274.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$