64962671
  -OEChem-05062406093D

 42 43  0     1  0  0  0  0  0999 V2000
   -0.9802   -2.0270   -1.8197 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -1.5481    0.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    3.0467   -1.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    0.3081    0.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.1840   -0.9927 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    0.2993    0.1391 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1117   -0.6708   -0.1147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4030    1.7680   -0.0948 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6550   -0.4424    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -1.2675    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.0569   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317    2.5474    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -1.8048   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -0.3064    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   -2.2427    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    4.0411    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.3761   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    0.1950    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -1.9444   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -0.3734    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591   -1.4431    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    0.9262    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.1352   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    2.0919   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.3676   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -1.7770    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538   -0.4460    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    2.3711    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    2.2362    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -2.6120   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -2.2726   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -1.4341   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -2.5249    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869   -3.1625    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112   -1.7922    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    4.3186    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    4.5815    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831    4.3934    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    1.0094    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -2.7785   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    0.0136    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499   -1.8863    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962671

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
11 0.57
14 0.12
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
25 0.37
3 -0.57
39 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
5 -0.73
6 0.36
8 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 13 hydrophobe
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
6 14 17 18 19 20 21 rings
6 4 5 6 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03DF406F00000005

> <PUBCHEM_MMFF94_ENERGY>
84.5006

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18408605846790459890
11578080 2 18268406058266186633
12035758 1 16613090967514960123
12553582 1 18343024401841423886
12633257 1 17131540700484474738
12643181 29 17188125697026503574
12788726 201 18338531741753900736
13004483 165 18339349791163325864
13134695 92 18341040930294243845
13140716 1 18410855417231619985
13533116 47 18119813771144094979
13965767 371 17483707523335692235
14178342 30 18051411765193983282
14181834 199 18116157842650191988
15375462 189 18339369680909103113
16945 1 18201440208086325212
17980427 23 16271631408375616481
1813 80 18335146371106062590
20559304 39 18127980908584906713
20600515 1 18334298673358174938
20671657 53 17967817149694600295
21041028 32 18410577275291812721
21296965 67 18334008385013230824
22112679 90 18271824422673093961
2255824 54 18118128197409376166
23175994 123 17894629240676748467
23402539 116 18334851672072980842
23419403 2 18122028079465391292
23557571 272 18340201865588805194
23559900 14 16271389455381878452
25147074 1 18043551438361139484
3091708 16 8921879926974896225
3286 77 17458626748004137239
3380486 145 18053630768215351052
474 4 17620469546965209281
5845 1 18053629629932901496
6992083 37 18202569483864070179
7097593 13 18268428108506588191
7364860 26 18055072322432737113
7970288 3 18187922850737607746
81228 2 18191596241680454664
84936 182 17838062859389371209
90316 7 18271243824561650065
9981440 41 17116057648340760937

> <PUBCHEM_SHAPE_MULTIPOLES>
412.34
6.86
3.74
1.47
0.86
4.08
-0.37
-6.92
2.56
0.52
-0.32
0.26
0.13
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.659

> <PUBCHEM_SHAPE_VOLUME>
236.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$