49778631
  -OEChem-04262420463D

 47 50  0     1  0  0  0  0  0999 V2000
   -3.7310   -3.1690   -0.8596 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    3.7602   -0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    3.4754    0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -5.1386    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    2.2089   -1.4404 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    3.2626    1.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -3.5202    1.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    1.5347   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    2.9388   -1.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8031    1.5850   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.8644    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.6000    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    2.9220   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -0.7595   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    0.9522    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273    2.2778    1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    2.0234   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -1.6829    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -1.1486   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    0.7855   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -2.9953   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -2.4610   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -3.3843   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -0.4701   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    0.8911    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -3.9584    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -1.6202   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464   -0.2590    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -1.5146    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    0.7236   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    1.4233   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    3.4256   -2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    0.2239    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    1.7906   -2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    2.5859    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748    1.9564   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    2.9126   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.3279    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -0.4414   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -2.7637   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -4.4006   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.5495   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794    1.8626    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276   -0.1769    2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -2.4022    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -4.1756    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -2.5833    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 26  2  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 26  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49778631

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 -0.14
11 0.39
13 0.57
15 -0.15
16 0.16
17 0.44
18 -0.15
19 -0.15
2 -0.36
20 -0.14
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.54
27 0.18
28 -0.15
29 -0.15
3 -0.57
33 0.15
34 0.37
35 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.37
47 0.37
5 -0.73
6 -0.62
7 -0.8
8 0.14
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 donor
5 2 8 9 10 11 rings
6 14 18 19 21 22 23 rings
6 20 24 25 27 28 29 rings
6 6 10 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02F78FC700000001

> <PUBCHEM_MMFF94_ENERGY>
84.4699

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18410006615724168073
12156800 1 8782211430488982219
12539773 59 17846214471526228343
12553582 1 18192714449448692935
12712778 12 17251160732335954650
12788726 201 17045137490338480894
13122387 1 17183059146811533143
13533116 47 18272088280316649861
1361 2 18193279826602559803
14251757 5 17474118596182864702
14279260 333 17394184126935996394
19734167 9 17696186285345234096
1979834 28 18120108409967915819
20028762 73 17768526449444508343
20764821 26 18335415755464972294
20775438 99 17761161685134860487
20775530 9 18119816802625315659
21133410 38 18057614351079093635
22113638 7 17328012682459682103
23536364 44 17692557527939247174
238918 7 18340471353395935874
3737641 26 18123489197311240086
437795 70 13734142765858896383
4403749 210 18048564266154337896
463206 1 17688594853524641586
6287921 2 18269284611016436803
6433294 58 17976820878726880230
66674814 147 17474077266229416895

> <PUBCHEM_SHAPE_MULTIPOLES>
566.13
8.12
6.56
1.65
6.62
3.59
0.29
1.16
1.25
-2.59
-0.33
-0.08
-0.24
2.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1242.13

> <PUBCHEM_SHAPE_VOLUME>
306.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$