64435575
  -OEChem-04242411313D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.5711    2.5870   -0.4127 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817    1.0277   -0.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -1.7488   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -0.0949    0.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    0.3178    0.5979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813   -1.3002   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748   -1.1718   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372   -0.8545   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -0.3116    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    0.8838    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.1362    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    0.8693   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    2.0951   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    0.1995   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.9424   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.1941    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    0.2916   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -1.1019   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.8447   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    2.4468   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -3.1746   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6625   -2.2989   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0538   -0.3466    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1585   -2.0842   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7578   -1.5535   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.1844   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118   -0.7028    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    0.6397    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773    0.2610   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    0.5041    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    1.8199    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    2.7193   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    2.0236   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -1.7939    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -2.9285    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496    2.8697   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    2.8213    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    2.7876   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011   -3.5507    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -3.5840   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -3.5211   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64435575

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.45
11 0.2
12 0.17
13 -0.11
14 0.05
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.36
20 0.28
21 0.28
22 0.1
23 0.1
24 0.1
25 0.1
26 0.1
29 0.36
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.9
5 -0.57
6 -0.19
7 -0.2
8 -0.2
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 1 5 11 12 13 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03D7357700000002

> <PUBCHEM_MMFF94_ENERGY>
64.3358

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18409726274951230551
10595046 47 18342462538514962369
10912923 1 18060431196056543801
11475781 23 16878206598742126301
11578080 2 13335601140706356454
12236239 1 18201723955438384633
12403259 226 18190178976162854532
12516196 113 18342457071512029369
12596602 18 17418381289748757259
12623949 98 18130236951805643526
12916754 54 18338520720810199672
13533116 47 18342175578801210962
13685833 64 18335143120543631283
13862211 1 18410857642404480691
14508225 48 17894915109732401981
15183329 4 14706925129918978423
15196674 1 18409452444657824905
15483637 11 17975980083377319339
15728490 51 17987233507191982175
15880784 105 18343027648831223833
17134984 74 17822286925147266067
17492 89 18195809570581301702
17857418 61 18272653467905386035
18222031 100 18333731316631060385
200 152 18413389839411247465
20028762 73 18271242725072219014
21033650 10 16515963636917836461
21065198 48 18273221876229763833
21267235 1 18341619179111058094
21637258 2 18060131034193897483
22079108 93 17560795576254818608
22224240 67 18341046441096143416
23081809 10 18272940418743996281
23522609 53 18053699968723844752
23559900 14 18191300477764710184
2871803 45 18113899342661086083
3004659 81 18113335302076232163
3009799 131 17603580863868646141
3014063 24 18272366465137402383
314194 84 18341336673426313227
351380 3 18202279221896013863
4325135 7 18342458174833178412
46194498 28 17458904954927234117
465052 167 18272654562721315119
5104073 3 18270961224662594288
5283173 99 17822563911788148149
559249 180 18343302532098582579
5718773 13 18263922142589913354
59682541 35 18270673281570422944
7495541 125 17703784808293598248
96874 4 17917135218086805383

> <PUBCHEM_SHAPE_MULTIPOLES>
414.32
17.35
2.85
0.82
23.97
0.22
-0.05
10.67
-1.95
-3.85
-0.32
0.96
-0.05
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.464

> <PUBCHEM_SHAPE_VOLUME>
240

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$