23605411
  -OEChem-04252408213D

 44 46  0     0  0  0  0  0  0999 V2000
    1.4569    3.6364   -0.9688 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    0.4937    2.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606   -2.3847    0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    2.5920   -1.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    1.0590   -1.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -1.2277   -1.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    1.9180    0.9513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    1.9847    0.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -0.4606    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -1.7377    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.2378   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -2.7596    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -2.4564   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    0.6734    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580   -2.0906    2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    2.0441   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -3.5326   -2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387    3.8570   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    0.8725    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    2.7467   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    0.2179    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    0.4321   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168   -1.3175    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -0.8771    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -0.6630   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497   -2.7820   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404   -3.7687    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.2301   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -3.1495    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -1.9249    2.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -1.5213    2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -4.3396   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -3.1460   -3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -3.9409   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    3.8928    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    4.8106   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    2.2373    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    0.5508    2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    0.8875   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704   -1.3830    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -0.9530   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -1.9971   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375   -3.1133   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1049   -3.6450   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23605411

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.37
10 -0.14
11 0.41
12 -0.15
13 0.17
14 0.69
15 0.14
16 0.64
17 0.14
18 0.29
19 0.12
2 -0.57
20 0.57
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 0.28
27 0.15
28 0.4
3 -0.36
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.55
6 -0.62
7 -0.66
8 -0.55
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
6 19 21 22 23 24 25 rings
6 5 7 9 11 14 16 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
8

> <PUBCHEM_CONFORMER_ID>
016830A300000001

> <PUBCHEM_MMFF94_ENERGY>
83.2536

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.811

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18336560308821632675
11421498 54 17843989132225728721
11720765 8 12325060739951823754
11991303 11 16960988017417765124
12156800 1 15029396371911304221
12363563 72 18260257534531445137
12553582 1 18189910707524322321
12596599 1 18341899541611988323
12712778 12 17185584725084656874
128993 33 10663528365727415897
13383661 66 16684894054502171143
14114206 34 17387148489145596191
14251757 5 17688611363325900692
14429115 67 18342451573974930895
14848160 33 18262229040764020083
14863182 85 18196094571488980604
150020 26 15624010121841221383
15003188 105 18114457984773515147
15635459 17 18042688493131197849
15664445 248 17677626421900232829
17809404 112 18191563316508759623
17974551 9 16197907834845979667
18981168 100 9006475278053511940
19026451 147 18263637523480532947
19752476 56 11458415860411163439
20645477 70 18045780354394152517
20775530 9 18339372880860393503
21285901 2 17461139210010589589
21315764 21 14852159560243705451
21315764 371 17199388436414215715
21344244 181 17766028333910986676
21427221 339 12893919443090993062
22122407 14 8212495946585546615
23428019 142 16255065783618402838
23559900 14 18341898463590839157
238 59 18044950196701377720
255183 313 17839143602674624864
5265222 85 16392692736978507822
6669772 16 17902802087396564396
70634741 139 17190965761209326670

> <PUBCHEM_SHAPE_MULTIPOLES>
501.39
8.73
4.91
2.16
10.84
1.95
-0.58
-9.83
0.15
-1.43
2.25
-1.71
-1.04
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.427

> <PUBCHEM_SHAPE_VOLUME>
281.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$