7064095
  -OEChem-04232401323D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.6025   -1.8480    0.5039 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.2561    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -1.9083    0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    0.2902   -0.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    0.4940   -0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794   -0.1793   -0.7115 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    1.2335    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    0.9420    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    0.7186    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    2.3037   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    1.9738   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -0.0308    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -1.2893    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997   -1.0840   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -0.3770   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -1.4953   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    1.8762    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    0.3098    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    3.2132   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    2.5858   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    0.8801   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -1.8962    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -2.5730   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238   -1.2495   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619   -0.9775   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587    0.6756   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023   -0.8789   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7064095

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
20
59
21
6
79
39
74
19
56
32
5
38
45
81
34
82
30
77
71
31
75
70
73
69
4
57
3
16
18
66
23
55
17
14
51
54
24
25
61
76
33
50
47
41
35
7
58
63
64
26
28
72
68
60
78
80
27
40
53
43
29
8
46
52
48
37
9
49
10
44
42
22
2
65
15
13
36
11
67
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 -0.15
11 -0.15
12 0.23
13 -0.11
14 0.57
15 0.46
16 0.06
19 0.15
2 -0.28
20 0.15
21 0.37
22 0.15
26 0.4
27 0.4
3 -0.57
4 -0.73
5 -0.57
6 -0.88
7 -0.04
8 0.48
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 donor
3 5 6 15 cation
5 1 5 12 13 15 rings
5 2 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_CONFORMER_ID>
006BCA1F00000001

> <PUBCHEM_MMFF94_ENERGY>
11.6996

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17894354392792215276
10618630 7 18409729560601192296
11543360 7 14201398313186669601
116883 192 18408038498516753668
11715629 250 9511472108231116849
12032990 46 18408887364616688241
12553582 1 18335147449105846338
12596602 18 14979948186137292710
12670546 177 17603590767783312092
12670546 56 17418374705447977777
13255334 9 18265899231720648187
13533116 47 18059012903814230841
13571099 22 18412543253700953065
13583140 156 17058075864843687753
14252887 29 18341893039036731344
14366163 111 16226050006847086932
14386348 63 18409164428656763106
14790565 3 17544757824637663693
14866123 147 17837498453293707131
15635459 17 18341897359642364758
15848700 24 18410848867501276428
17834072 8 18335697235342941469
17834074 16 18409166648996664531
18186145 218 17531794879240916353
193927 3 18060151911740059006
200 152 17846494872697447391
20281475 54 18410582789998263112
20374829 77 18408319969456693482
20403669 9 18342460292389439374
20645477 70 18343016735213796814
20871998 22 18410571803651352552
20871999 31 18114468868351946748
21069387 34 18059286664940072199
21521239 73 18200009847276770015
221490 88 18117847817733988475
2215653 11 18411695483291952175
22224240 67 17843946252200225040
23227448 37 8430302533445513449
23557571 272 18334286549119458132
23559900 14 18338229483140911576
2871803 45 18335985285899069598
3004659 81 17749948856844033290
31174 14 17774992506161964456
314173 41 18408326605091313002
4047638 21 7853576829020819040
4416823 128 18342742875757336262
4463277 69 18131355202248669694
465052 167 18060143153906136431
474 4 8862938390143978886
4990 188 18113893896848204969
5207 123 18271810081597723797
7364860 26 18121500412641997816
7808743 9 10158823903338758850
94968 8 18413110554872944006
960060 61 18408045125867127870
9709674 26 18118121605009532579

> <PUBCHEM_SHAPE_MULTIPOLES>
306.44
9.37
2.22
0.93
1.65
0.18
0.08
-5.55
2.31
-1.12
0.09
-0.41
-0.17
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.802

> <PUBCHEM_SHAPE_VOLUME>
177.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$