247955
  -OEChem-04262421243D

 34 36  0     1  0  0  0  0  0999 V2000
    1.8847    0.4380    1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    1.1040   -2.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -1.1381   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    1.1523    1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.7510   -0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -1.6604    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -2.5888    0.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -1.2300    0.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    2.5110    0.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    0.9574   -0.1025 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9332    0.2599   -1.2858 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3056   -0.0562   -0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9759   -0.4162    0.7093 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1393   -0.2112    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -0.4632    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    1.7546   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.2308    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    1.1758    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -1.3549    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -2.6640    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    1.9099    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    2.0397   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -0.6570   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    0.8121   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -1.4557    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -0.8357    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -0.4424    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    2.7942   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    1.3407   -2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -1.9115   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    1.2556    2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -3.6667    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -2.0704    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -0.3258    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  6 20  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 21  3  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
247955

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.54
11 0.28
12 0.28
13 0.28
14 0.28
15 0.11
16 -0.3
18 0.02
19 0.41
2 -0.68
20 0.47
21 0.54
28 0.15
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.62
8 -0.9
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 8 cation
1 8 donor
1 9 acceptor
3 5 6 15 cation
3 6 7 20 cation
5 1 10 11 12 13 rings
5 5 15 16 17 18 rings
6 6 7 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0003C89300000002

> <PUBCHEM_MMFF94_ENERGY>
46.3798

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.405

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18186517700725149595
10319926 262 18269814503197074754
1100329 8 16615620943622389640
11132069 177 18410012100682469081
11582403 64 16763606576264555256
11725454 13 17416094245032968721
12236239 1 17749107803256889376
12403259 415 18131358496261784033
12507560 40 18202279217315813544
12553582 1 18050861201573042999
12633257 1 18266716057749794152
12788726 201 18117852211680789107
13134695 92 15430301582359333798
13140716 1 18410011057248568201
13544592 145 18128822949855733766
13965767 371 17827067420667122232
14115302 16 18338246963673468188
14178342 30 18334003991446641458
15219456 202 17847059986976860256
15375358 24 17988636389592634112
16752209 62 18409454704185142935
16945 1 18339086007426107999
17980427 23 18335691789235317820
1813 80 16951117367028312954
19049666 15 17917437471376100410
20510252 161 18273215309250953769
20600515 1 18341604885138741416
20645476 183 17968111810331809351
22112679 90 17894343393618333988
22182313 1 18268448845278378879
23184049 29 18194116541211066865
232386 152 18263357152494663098
23402539 116 18270101527029028871
23419403 2 14042886218973642263
23526113 38 17489014964256811824
23557571 272 18343588472997535120
23559900 14 18271531905931369500
23598291 2 17531250538995718996
2748010 2 18267038158822053063
312423 11 17676779763280443085
4340502 62 18268994181623835617
495365 180 17345740885754952946
5104073 3 18409720747222748488
58807428 26 18263079920977413395
633830 44 17916296143767876109
7615 1 17894912987611914324
77492 1 17676490566158275532
81228 2 18265895942149524883
9709674 26 18273210928331622310
9862522 239 17823966841253728613

> <PUBCHEM_SHAPE_MULTIPOLES>
383.79
8.28
2.45
1.32
1.49
0.74
0.35
-1.62
-1.83
-3.19
-0.04
2.24
-0.3
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.872

> <PUBCHEM_SHAPE_VOLUME>
204.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$