54654966
  -OEChem-05082408073D

 67 70  0     1  0  0  0  0  0999 V2000
    6.9490   -1.8765   -1.1141 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    2.6942    1.0587 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -0.5505    0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -1.4984   -2.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   -3.1739    0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306    1.7216    2.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    2.7248   -1.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    3.2132    2.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367    3.5883   -0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -3.4308   -0.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011    1.1554   -0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    1.8183    1.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -3.0181   -0.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6516   -1.6907   -0.7185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6638   -3.1341    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -1.8633    2.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -0.6263    1.4456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0880   -1.4041   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -0.5092    1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -2.6802    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461   -4.8710   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -1.2269   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -0.6837   -1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    0.9093    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -0.3985    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.6753   -1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.9650    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    1.4997   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435    2.4281   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    3.3488   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778    1.4061    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    1.0618   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    0.7353    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    3.5483   -2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    0.0467   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648   -0.2798    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299   -0.6240   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -3.7910   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -1.7617   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -3.3322    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -3.9857    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -1.9504    3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -1.7561    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    0.2476    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -2.1429   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -0.4162   -2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438   -0.7850    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548   -1.1803    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -5.2238   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -5.1071   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -5.3865    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -0.8106    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    1.0948   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    0.4224   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096    2.5605   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2287    2.8968    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915    2.2094   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.4658    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199    3.5606   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435    4.2933   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    1.5741   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    0.9818    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    3.0395   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    3.7121   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    4.5070   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -0.2102   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292   -0.7953    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  2  0  0  0  0
  6 24  2  0  0  0  0
  7 30  1  0  0  0  0
  7 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 11 54  1  0  0  0  0
 12 27  1  0  0  0  0
 12 58  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 35  1  0  0  0  0
 32 61  1  0  0  0  0
 33 36  2  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 37  2  0  0  0  0
 35 66  1  0  0  0  0
 36 37  1  0  0  0  0
 36 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54654966

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.18
10 -0.66
11 -0.73
12 -0.76
13 0.3
14 0.28
17 0.28
18 0.28
19 0.06
2 1.45
20 0.54
21 0.3
22 0.09
23 0.08
24 0.57
25 -0.15
26 -0.15
27 0.2
28 -0.15
29 0.3
3 -0.56
30 0.28
31 -0.01
32 -0.15
33 -0.15
34 0.28
35 -0.15
36 -0.15
37 0.18
4 -0.36
5 -0.57
52 0.15
53 0.15
54 0.37
55 0.15
58 0.42
6 -0.57
61 0.15
62 0.15
66 0.15
67 0.15
7 -0.56
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 22 23 25 26 27 28 rings
6 3 13 14 15 16 17 rings
6 31 32 33 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0341F7F600000001

> <PUBCHEM_MMFF94_ENERGY>
111.6046

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.921

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 16154256360219481392
12128747 34 18187652340859025187
12422481 6 18341061782291634412
12597179 24 18116708517866831285
13583140 156 17056124279022969842
14790565 3 18408884031685188894
14856354 85 17530978998294246787
16112460 7 18052545361476927633
17349148 13 13181922361958919298
19311894 1 18060414746558483957
21033648 29 18412535535381569409
22889206 1 17606113979561000723
23559900 14 17773619263657370606
2838139 119 17560805394475950977
3117164 225 18342182219200432690
3298306 158 18338794520426852328
460360 51 18269274741344887072
508706 21 18337102453535778942
5265222 85 18261407671561108212
550186 7 17822570508731255169
6371380 46 18341896277668925386

> <PUBCHEM_SHAPE_MULTIPOLES>
711.13
13.28
5.14
2.11
11.17
1.33
0.01
-6.14
-1.4
-3.1
0.57
-0.96
-0.73
2.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1487.456

> <PUBCHEM_SHAPE_VOLUME>
401.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$