7010579
  -OEChem-12282219093D

 37 37  0     1  0  0  0  0  0999 V2000
   -4.0860    0.2893    1.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.7422    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    2.8194   -0.7749 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7250    2.3402    1.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    0.3266   -0.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -2.1008   -0.2546 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3072   -0.8041   -0.5714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1089    0.3655    0.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1991    0.5528   -0.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8769   -0.8151   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -0.0326   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587    0.4007   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -0.3340   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    2.0532    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    0.6456   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -1.5840    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    0.3676   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -1.8620    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438   -0.8861    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -0.7448   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    1.3212   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    0.0255    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -0.9632   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.6374   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    1.0091   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -2.8972   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922   -2.1814   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -2.2184    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369   -0.4391   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0491    1.3073   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    0.3975   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    0.4501    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    1.6247   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -2.3493    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496    1.1273   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -2.8379    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296   -1.1025    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 32  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7010579

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.57
11 0.14
13 -0.14
14 0.91
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
25 0.37
26 0.45
27 0.45
28 0.45
3 -0.9
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.9
5 -0.73
6 -0.85
7 0.56
8 0.28
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 14 anion
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
006AF91300000001

> <PUBCHEM_MMFF94_ENERGY>
38.6136

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.803

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 9223229658942380940
12788726 201 18340779126368014792
12815109 37 18411979156943771358
12916748 109 8862938394613071582
13004483 165 18189323598743929010
13134695 92 18272925059524642973
13544653 18 18260551112878982958
13675066 3 17822297881133479575
15196674 1 18335701662958968398
15375462 189 18335422365641057002
15788980 27 17821729433479507663
15885798 251 18335984181633467284
17980427 23 17060344015714459337
18186145 218 13623535687715746534
18222031 100 17632294588231050180
19489759 90 16486972873836287643
19784866 140 14923934618336886133
200 152 18334292046587400030
20281475 54 18335702783865824383
20600515 1 18342468044725988572
21250096 35 18413105052502918646
21267235 1 18335990770588234878
21421861 104 17972318417355631370
23402539 116 18412537700044579863
23419403 2 18056732439052085192
23557571 272 18058455313964411044
23559900 14 18335417993833678996
23622692 118 17772738610367439271
2637199 183 9439404644664297572
26918003 58 18040716957155591810
3004659 81 18113899334583133558
3411729 13 17844519123212004704
347723 3 15719388413127874784
34934 24 18411133675694433742
4990 188 12901544628906427666
5104073 3 18341615974790954427
5283173 99 18043239159109316652
5374978 207 18411132516274576010
5486654 2 18409732885422987190
69474 34 17846205675095570200
7164475 11 18261957319827045508
81228 2 18125182449512962704
9981440 41 17402885017691230353

> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
11.03
2.24
0.97
4.02
0.82
-0.15
-3.53
-0.56
-0.37
-0.27
0.15
0.22
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.878

> <PUBCHEM_SHAPE_VOLUME>
206.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$