70697403
  -OEChem-04252403023D

 44 45  0     0  0  0  0  0  0999 V2000
    0.2433    1.8002    1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.2476   -0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888   -3.5109   -0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    1.3254    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -0.1517   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    1.6753   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    2.1651    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630   -1.0792    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    2.5632    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    1.4716   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    0.2448    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    1.5486    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283   -2.1134    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    0.0529   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    2.6341    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -0.9191    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    1.1252   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230   -2.5440   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094   -2.9387    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    2.4224   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -2.1477    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -2.3764   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    1.5847    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804    1.9496   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378   -0.3751   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782   -0.3093    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    2.3081    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -0.8801    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    3.6243    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    2.4282   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    0.5050   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    2.2657   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    1.4857   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826    3.6537    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -0.7832    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    0.9595   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409    3.2705   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -1.9574   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -3.5890   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -2.4621   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -2.5285    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -2.9903    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -3.9587    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -3.0255    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  2  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70697403

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.14
11 0.03
12 0.08
13 -0.28
14 0.08
15 -0.15
16 -0.18
17 -0.15
18 0.14
19 0.14
2 -0.23
20 -0.15
21 -0.14
22 0.71
27 0.15
28 0.15
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
4 0.14
44 0.15
5 0.14
6 -0.28
7 -0.29
8 -0.29
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 3 acceptor
3 13 18 19 hydrophobe
4 4 5 6 8 hydrophobe
6 11 12 14 15 17 20 rings
6 2 11 14 16 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0436C1BB00000001

> <PUBCHEM_MMFF94_ENERGY>
58.1738

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.568

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16328460985433720512
10616163 171 18339926021245310013
10759866 29 18410019844476719180
11552529 35 17916587695217378399
12553582 1 17760926242889575256
12633257 1 18199759046502409763
12788726 201 17632025130947997745
13122387 1 17762054337757197643
13402501 40 18264209282722796331
13533116 47 18343858927642175481
1361 2 16826432026578781339
14251745 187 18264484177603809993
14251757 17 18335983069157647651
14251757 5 18264508203430077598
14363568 33 16747645399771217265
14617045 38 18338244868193319841
14790565 3 17833557064933719348
14931854 50 18336826407777844463
17357779 13 18048025569848477309
17921350 177 18202285788225867958
19591789 44 18051694639913255344
21634736 98 18337955584612760714
21673915 165 18338517572419784517
221490 88 18409174285690947634
23379529 103 18057050099170261782
23559900 14 18339919321075294456
23566358 2 18411424999036305518
3737641 26 18268163104734504971
4280585 95 18049443643823197182
5309563 4 17544479008678115675
59755656 215 18409735088361200500
6287921 2 18042413589064313837
6433294 58 18411139125680826086
9709674 26 18409168800991349843

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
9.28
4.31
1.04
2.65
1.95
-0.25
0.93
-1.36
-0.89
0.03
0.68
0.04
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.719

> <PUBCHEM_SHAPE_VOLUME>
248.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$