52907923
  -OEChem-04192403123D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.0438   -2.6037    0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    1.9829   -0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -2.4014   -0.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    1.2597   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -0.2976   -1.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -0.8514    0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -0.7817   -0.3422 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    0.1828    0.0833 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646    2.3596    0.6838 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.0426   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.7150   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    0.6874   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   -1.5163   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -1.3611    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754    0.6175   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837   -2.8228    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.3852   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660    1.4803   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.0241    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799    1.2455    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303    1.7017   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131    0.1972    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2038    1.0601    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0713    1.1729    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -0.8646   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    0.7267   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    0.3946   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -3.7706    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -1.5245    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623    1.9864   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478   -0.6739    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0685    2.3729   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0363   -0.2952    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2656    1.2338    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8510    1.9041    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009    1.3755    2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313    0.1797    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 20  2  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52907923

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.28
10 0.48
11 0.14
12 0.3
13 0.72
14 0.54
15 0.09
16 -0.01
17 0.54
18 -0.15
19 -0.15
2 -0.02
20 0.34
21 -0.15
22 -0.15
23 -0.15
24 0.18
27 0.37
28 0.15
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.73
6 -0.49
7 -0.57
8 -0.57
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 8 9 20 cation
5 1 7 11 14 16 rings
5 2 8 9 12 20 rings
6 15 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03274F9300000002

> <PUBCHEM_MMFF94_ENERGY>
38.5781

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894635880495643572
10074138 170 17750518562353821835
10319926 262 17095531677278585723
10666366 153 9799694780039622889
10692045 39 18041272180658351818
10883706 89 16516792655235560657
10939801 23 17822297946149645636
11476731 50 17844238744169678175
11646440 116 18412554214188986856
12107183 9 18188197763799575618
12778500 126 18186791475490104912
12895836 83 17274819173196377423
12895837 130 17845087557542990708
13402501 40 18411417323656005868
13530399 1 17914619359827261809
13540713 4 18266763392374080750
13668630 136 8862935070646078941
13955234 65 18191027794264788619
14123256 34 8935000386539150985
14216079 64 8502377715575244521
14251757 52 17632303324669615265
14461889 52 17968388909217199243
14681490 219 16988843873686783521
14904525 67 17916311533269013265
15183329 4 14549022078430300113
16994733 274 17060341799342101041
173720 79 17603588538368341274
20157964 124 17989490697769989678
20567600 254 18334574629174997847
20715895 44 18341612646597689264
21150785 3 17060334133268575877
21304304 249 11602542017954858673
21585481 104 15123250809160501832
21792934 111 17968657108486712845
21859007 373 17387116577417339894
22224240 67 18334577949844184979
22864921 47 14852470864606966809
23016692 55 10231757794609794962
23559900 14 17314806092112253595
249999 5 18188490151460945754
2748736 6 18410571807693274621
2838139 119 18342168968809723172
2916195 48 18410013238948905823
3014063 24 11746942022781962673
3246875 12 18408889572652144411
3472631 163 18202846577842056094
34797466 226 17703517601757219199
4093350 32 17346324760446169044
4340502 62 18407762521182136286
445580 126 18412539890509503929
465052 167 7925910387608001058
5104073 3 17895764968064519641
5372103 7 15266197303208489906
5385378 56 18334292029423738586
543368 44 17988925557567863481
59682541 35 18261685831208175251
9981440 41 18113623395608537947

> <PUBCHEM_SHAPE_MULTIPOLES>
445.53
20.32
2.59
1.24
3.29
1.25
0.11
-16.29
5.65
-1.85
0.27
-1.04
-0.29
1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.506

> <PUBCHEM_SHAPE_VOLUME>
244.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$