369976
  -OEChem-10171915553D

 55 57  0     1  0  0  0  0  0999 V2000
   -6.6278    1.9757    0.8997 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -1.2185    1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.0670    0.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    2.2664   -1.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    1.8940    0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -0.1921    0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965   -0.0234   -0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    1.7457   -0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    0.4974   -0.5690 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2903    1.3649    0.4259 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5392   -0.9613   -0.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2621   -1.7122    0.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1072    1.0386   -0.7514 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3553    2.3183   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    1.6453    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    1.2967    0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2183    2.2139    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -1.6948   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -3.1910   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -3.8177    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    2.0258   -2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    1.0303    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -4.1790   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -3.9862   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -4.8003    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    1.1812   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342    2.2155   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    0.5574   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -1.2827   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    0.3553   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550    3.2214    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175    2.4118   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    0.7473    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    2.3733    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.3824    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    3.2143    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    2.3525    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -2.4072    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -2.2567   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   -1.0408   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -3.6409    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -3.5009   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   -3.9766    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    1.5731   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    1.4103   -3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.9925   -3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -3.3060   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749   -3.5560   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -4.9509   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -5.7807    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -4.9414    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   -4.1616    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    2.7584   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9183    2.0719   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    3.2387   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  2  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  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
 17 36  1  0  0  0  0
 17 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  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
369976

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.29
10 -0.04
11 -0.04
12 -0.05
13 0.28
14 -0.05
15 0.09
16 0.28
18 0.09
19 0.23
2 -0.3
20 -0.29
21 0.28
22 0.78
23 -0.28
24 0.14
25 0.14
26 0.57
27 0.35
29 0.1
3 -0.3
31 0.1
32 0.1
4 -0.56
43 0.15
5 -0.43
53 0.37
6 -0.57
7 -0.57
8 -0.49
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
3 23 24 25 hydrophobe
6 9 10 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0005A53800000001

> <PUBCHEM_MMFF94_ENERGY>
63.5093

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18410850001372688124
104564 63 17978504566374038362
108634 29 18270120261117594646
1100329 8 18340197501960353746
12293681 25 17487649457447364892
12788726 201 17542237095234898679
13140716 1 18337662092798065114
13533116 47 18200027319066618585
1361 2 18408601436407737967
138480 1 17690558581207739107
14863182 85 18335709299321104637
15110567 62 18267586802139048331
17138139 8 17699533079050714831
17492 54 17825136751975101630
19427546 62 18410293622825062505
20028762 73 17985259682110408806
20775530 9 17258772625707479755
21197605 99 18411144649885092419
21285901 2 17389106646720341725
21421861 104 17768825164931738713
21583282 1 17749688311596189670
22149856 69 18264231166346567929
23558518 356 17828480598220005184
23559900 14 18337670823796580225
3052486 1 18047461515956637802
3060560 45 18264774259663618782
3178227 256 18266747874165993610
338550 245 18263084465179445231
38695281 34 18409726236391489841
4340502 62 18342168960721331640
46194498 28 17604444985487240829
463206 1 18270675347597657623
5309563 4 17547006326232521975
6443956 14 17979918207424673573
653340 110 18124871515577342635
9777508 108 18197209454783265939

> <PUBCHEM_SHAPE_MULTIPOLES>
517.32
9.55
5.84
1.48
14.93
9.86
-0.77
-9.1
1.25
2.79
-0.07
-0.75
-0.83
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1050.866

> <PUBCHEM_SHAPE_VOLUME>
301.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$