19166639
  -OEChem-09192602343D

 24 25  0     0  0  0  0  0  0999 V2000
    3.0116   -0.8442   -1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    0.0328    0.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -1.1286    1.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -2.1064    0.4245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    0.7853   -0.7959 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -0.1610   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    0.3396    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271    0.7653   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    0.0352   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    1.0640    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    1.2769    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.7168   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.9994   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    0.1917   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488   -1.0536    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    0.5204   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -0.3679   -1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    1.4565    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.8462    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683   -0.2151   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -1.7200   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    1.9163   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963   -2.0627   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -2.9879    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  3  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19166639

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
4
5
10
7
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 0.56
13 -0.18
14 0.08
15 0.62
16 0.49
17 0.15
18 0.15
19 0.15
2 -0.36
22 0.15
23 0.37
24 0.37
3 -0.57
4 -0.8
5 -0.56
6 0.08
7 0.08
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 2 6 7 12 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
012475AF00000001

> <PUBCHEM_MMFF94_ENERGY>
44.7685

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17060621096722906188
11031198 65 13045943499387477056
11471102 20 17561077012624192020
11471102 22 17561086921023839320
11543360 7 17968392216341562172
12236239 1 16370723707958934069
12346177 29 18335414712389312543
124424 183 18272651237973353581
12500047 106 18334288773511162047
13221675 6 16225765203239072909
13296908 3 18340208591101097083
14115302 16 18260272940410395653
14252887 29 16702307823931668438
14386348 63 18343303664909788486
14993402 34 17168143421103276901
15207287 21 18272368646511076023
15219456 202 18270959171188087288
15375358 24 18343015601432101240
15375462 478 14476958969501577673
15775835 57 15502380023350975103
16752209 62 17677034747384675757
16945 1 18261962855412070660
17862501 102 14333405636135940324
18175812 5 18341890826680239220
18186145 218 18339350899671459741
19010151 120 15626221321149682537
19422 9 15936414463477590475
200 152 16343697725470802405
20201158 50 18272371953503888414
20279233 1 18343866614857896086
20281407 28 18412553110671879358
20523700 14 17967535661790997530
20645476 183 16660366987054861835
20645477 70 17632573833966805532
20871999 31 17822017557186963695
21119208 17 17022905622907109060
23048698 100 15841828962744770592
23402539 116 18334846191821110693
23402655 69 14779543465679783869
23557571 272 18116715307772354457
23559900 14 18335419071886359496
26918003 58 18343579625496585706
474 4 15265627764290114786
53748568 43 16298384677894153603
57426455 114 18410003334606589313
69090 78 18201146720423691559
74978 22 17458910456468960173
77492 1 16298379171540533473
81228 2 18128270986149730688

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
7.68
1.39
1.25
2.01
0.17
0.16
1.27
-1.44
0.19
0.35
0.13
0.14
1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.77

> <PUBCHEM_SHAPE_VOLUME>
161.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$