7021865
  -OEChem-12242200223D

 35 35  0     1  0  0  0  0  0999 V2000
   -1.0528    1.0764   -1.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    0.8819    0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -2.8665    0.9540 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9854   -2.9396   -1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    1.4543   -0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -0.1490    0.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    3.4345   -0.1340 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7246   -1.3654   -0.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4897   -1.7103    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    2.1204    0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4689    0.9816   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012   -0.8628    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    2.1226    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -2.5044   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -1.2946   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    0.3296    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -0.5122   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    1.1122    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    0.6913   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -1.2075   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -1.6148    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -2.7671    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    2.0490    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -0.1453    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012    2.2744   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    2.9174    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    4.2149    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    3.5962   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    3.4884    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -2.2290   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    0.6661    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -0.8509   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561    2.0487    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112    0.1929   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    1.0122   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
7021865

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
24
21
36
53
57
39
46
12
54
2
51
4
41
35
37
30
48
3
8
55
18
22
16
28
38
31
45
33
19
6
27
13
11
52
25
9
17
29
40
50
42
23
44
10
49
43
20
58
32
7
47
26
14
34
5
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.56
11 0.57
12 -0.14
13 0.28
14 0.91
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
24 0.37
27 0.45
28 0.45
29 0.45
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.45
4 -0.9
5 -0.53
6 -0.73
7 -0.85
8 0.19
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 cation
1 7 donor
3 3 4 14 anion
6 12 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
006B252900000001

> <PUBCHEM_MMFF94_ENERGY>
39.3509

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.877

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18334854961664560093
11322862 65 18411700959048310671
12173636 292 18339919303679413813
12788726 201 18336534027879240427
12969540 114 18262501616774293805
13764800 53 18334016081462763307
14123255 52 18336826368848844580
14787075 74 18271802398603078233
17134986 127 18121495752501533854
17357779 13 18053084401125488943
1741750 31 18340200804568099690
20600515 1 17176549384738903608
20671657 1 18118681015899254946
21041028 32 17902522815447568763
21501502 16 18336254700628920130
21524375 3 18192711133570572595
22182937 141 18413113857170200912
22620623 9 17917146220901090527
23227448 37 18411983602108653604
23402539 116 18118958333569383270
23557571 272 18340778155747311518
23559900 14 18200312105784925930
238 59 17541631960191882613
2637199 183 18123479284468529592
458136 41 17982743978373417003
633830 44 17984981488630838213
6442390 28 18337400339904619003
7364860 26 17404581074627331487
7808743 9 18408042922866006744
7832392 63 18335423452573601540
81228 2 18263067959366925491

> <PUBCHEM_SHAPE_MULTIPOLES>
351.7
7.44
3.47
1.05
3.89
0.74
0.09
-4.19
0.46
-3.57
0.2
0.1
0.2
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.006

> <PUBCHEM_SHAPE_VOLUME>
202.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$