12849769
  -OEChem-10101916413D

 36 37  0     0  0  0  0  0  0999 V2000
    3.0289   -1.9147   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    0.5728   -0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    2.8600    0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -0.9902   -0.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846    1.4118   -0.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -2.2266    0.6191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    0.2555   -1.7774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    0.1676    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    0.2747    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    0.1646    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.8796    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    1.5290    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -0.7794    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.4749   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    1.6291    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -0.9832    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405    1.3451    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113    0.2242   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -3.1561    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    0.0204   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.6969    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    1.0129    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.8290    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    2.4293    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    2.3025    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -2.3579    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -3.0415    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    3.5397    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -3.2554   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -3.3132    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -3.9501   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    0.6345   -2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.0235   -2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690   -0.9950   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6161    1.1436   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599   -0.6106   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 25  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12849769

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.14
11 -0.15
12 -0.15
13 0.08
14 0.08
15 0.08
16 0.41
17 0.16
18 0.72
19 0.28
2 -0.36
20 0.28
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.45
3 -0.53
35 0.4
36 0.4
4 -0.62
5 -0.62
6 -0.9
7 -0.9
8 0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 6 donor
1 7 donor
4 4 5 7 18 cation
6 4 5 10 16 17 18 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
81

> <PUBCHEM_CONFORMER_ID>
00C4126900000027

> <PUBCHEM_MMFF94_ENERGY>
85.2719

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17631160901954811291
10498660 4 17313097549610153237
10871710 139 16389870285897930315
11370993 70 18337946908641627146
12363563 72 15626219113462483521
12553582 1 18198922343712473242
12730499 353 18334300898304026843
12788726 201 17558285227609751440
12892183 10 8502389831503750877
13004483 165 17248055750375575194
13675066 3 11891330980605047552
14576447 43 18202559575189616118
15163728 17 15793457065973948654
15209294 21 12757716516766422380
16752209 62 17131834231528914547
16945 1 18339658775664212496
18186145 218 18339937011971818224
19862831 5 18343868830955519345
200 152 17775570852960978177
20361792 2 15697998569887636249
20645477 70 17988930019178872084
21756936 100 10883414139122488730
22182313 1 17977966879618504704
22393880 68 18341334474144679342
22646028 28 16056884632391567437
23114952 82 18042129773662423990
23402655 69 18335984185897006833
23503958 8 15266796403047266926
23557571 272 17386018324663367515
23559900 14 18340757213080497120
23598291 2 18127699222817318691
238 59 18411420643644418978
2748010 2 17906476642191523360
2838139 119 16300380382294371932
3060560 45 18411418436505469398
3082319 5 18412542106997387121
3472631 163 16370723751367530511
4028521 119 17894623764872995037
4280585 95 17839475392919304030
93112 12 18411138051960075281
9709674 26 18410291436765765227

> <PUBCHEM_SHAPE_MULTIPOLES>
374.06
8.79
2.47
1.41
4.53
0.88
-0.39
-0.45
-5.71
-2
0.25
0.18
-0.11
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
800.711

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$