28934996
  -OEChem-04242405103D

 36 38  0     0  0  0  0  0  0999 V2000
    1.6897   -0.2711    1.2859 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.6071   -0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.1513   -1.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    1.3913   -0.5898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    1.5322    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    0.6993   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    0.9820    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    0.6312   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.2929    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    0.6694   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -0.4211   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    1.9046    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -1.1035    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    0.8241   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -0.3364    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758    1.9895    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996    0.8690    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186   -0.9301    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    0.0206   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -2.7263    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -3.6732   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884    1.7262    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    2.4918   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    2.7975    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681   -1.8478    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    1.5636   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365   -1.1978    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    2.9289    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2463    0.9358    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630   -1.5472    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    0.1413   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -2.4078    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852   -3.2357   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -4.0041   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -3.1709   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -4.5514    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28934996

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
155
165
13
157
54
149
93
81
127
21
59
55
74
31
63
170
33
24
14
90
179
8
79
49
105
66
164
5
114
138
40
7
158
46
48
96
52
123
44
146
137
45
152
82
109
129
121
172
37
57
41
34
159
51
145
132
62
17
141
110
98
113
94
47
60
162
27
156
100
91
76
97
168
142
134
35
77
53
126
4
99
148
58
177
10
20
39
103
16
117
61
84
182
144
167
116
75
104
151
118
25
139
80
120
180
19
26
9
2
163
136
69
71
125
92
83
56
95
111
153
6
135
36
112
73
176
128
23
3
115
43
38
131
181
85
29
133
107
178
68
166
143
169
122
30
160
15
50
11
28
65
150
124
161
173
86
12
119
78
32
174
87
106
88
171
140
130
70
67
147
64
108
89
102
101
42
18
175
154
22
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.23
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 0.24
6 0.09
7 0.2
8 0.42
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 4 7 9 10 rings
6 6 11 12 15 16 17 rings
6 9 10 13 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
01B9835400000001

> <PUBCHEM_MMFF94_ENERGY>
55.7889

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917704717031129319
10616163 171 18338800116732828974
11089746 13 10375861988328904938
11405975 8 18343018934395632832
11524674 6 17632856408386942758
11796584 16 18272938211252261734
12107183 9 17542501635245570032
12166972 35 12607105332067514875
12236239 1 18334861593347181616
12507557 5 13686290305544805889
12553582 1 18261940903844770400
12616971 3 17676481740448810274
12633257 1 18201730582483219345
12788726 201 17845656919618633528
128620 24 13623530147271296240
13167823 11 18333450949972007880
13675066 3 17417808457059957868
13726171 33 17839215078782087220
14251757 5 18412830191675578369
14341114 176 18411704313333535072
14420673 8 18340209570702449846
14840074 17 17603309245335406679
14866123 147 18340490075560065547
15042514 8 18266744761306434899
15250474 111 18335974355054768746
15537594 2 17822289072187386306
17804303 29 18272087231848595009
17834072 33 18333171665471121456
17844677 252 18273498983335822616
17859628 97 18335417941957085291
1813 80 17386297488678537508
19141452 34 18408323289197134612
19489759 90 17560799910013918081
200 152 17822292357995772336
20281475 54 18334570282720926108
20645477 70 15357970115416067816
20681677 155 18412262830774913272
21033648 29 15912752891379949576
21267235 1 18408892853901358169
21315763 191 18408039611503860622
22950370 63 18334295362043780588
23035841 295 18410012096835738762
23402539 116 18273207596054426165
235170 7 13262670401107651066
23559900 14 18270391818988477561
23728640 28 18341050804804060355
3004659 81 18335987485212157358
3268164 11 11819273373434200627
351380 180 9727629510119890874
351380 3 18040995120627887480
4073 2 18336266864192158184
4214541 1 18411700984702212585
508706 21 17917716854356248406
5104073 3 18272369823279458976
5364581 5 17914312822771308544
5385378 56 17345769464694239631
5486654 36 18261959655872438563
559249 180 18337668624777995259
5924683 9 17846204622897167519
602551 16 18342733040066132706
7226269 152 17775006743704315825
90127 26 17489583498110757888

> <PUBCHEM_SHAPE_MULTIPOLES>
419.3
12.98
2.59
1.03
8.27
2.67
-0.05
-0.44
-0.83
-3.26
0.02
0.53
0.02
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.957

> <PUBCHEM_SHAPE_VOLUME>
234

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$