61996664
  -OEChem-04162408273D

 38 39  0     0  0  0  0  0  0999 V2000
   -2.1203    1.7115    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -0.3248    1.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.2938   -0.3634 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -2.1405   -1.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.0623   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -0.6432    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -0.4073    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    0.4221    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257   -0.9688   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -0.4088   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    1.0881    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -1.9556    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.1751   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -0.7250   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    1.3321    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -2.2027    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -1.1374   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    0.4255    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    2.5348   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    3.5810   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -1.4140   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -0.2076   -2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.3196   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    1.8087    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -2.7940    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003    0.9941   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -1.4228   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764    2.2289    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -3.2245   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089   -1.3299   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009    0.6158    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498    1.9455   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    3.0266   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -2.7939   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -2.4145   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    4.2445   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    3.1055   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    4.1827    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  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
M  END
> <PUBCHEM_COMPOUND_CID>
61996664

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.3
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
34 0.4
35 0.4
4 -0.9
5 0.12
6 0.09
7 0.54
8 0.08
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_CONFORMER_ID>
03B1FE7800000006

> <PUBCHEM_MMFF94_ENERGY>
97.1531

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410580621340316122
10498660 4 18188761761060813717
10608611 8 18341331106832270688
10646746 165 18336544924221546712
11370993 70 18413387657088280798
11595378 159 17822282453500345288
12107183 9 17611734618787905408
12173636 292 18263640671859950239
12236239 1 17313380145541692363
12403259 226 18413666924561947616
12403814 3 18060133275860858047
12670546 56 18334566928478029778
13296909 8 18260265235402713949
13583140 156 18200867392688094278
14289901 80 18261116274835429234
15375462 6 18342459261443924062
15961568 22 18188491419009100068
17349148 13 17022621991783209906
17357779 13 18338781408161119645
18186145 218 18129670698937714930
19049666 15 18267587892738903598
192875 21 17676773153304948693
19433438 38 18342738503343667362
200 152 17346882260080901059
20344682 1 18059856203373364375
20510252 161 18410854318015371729
20600515 1 18269290087500464517
20645477 56 18338522928365211545
20645477 70 17489312945425921622
20693207 138 17986410918028681302
21524375 3 17465100440814516065
22182937 141 18127132978835712041
23402539 116 18411693314333486975
23557571 272 18411139134407956193
23559900 14 18342175540500212218
3268164 11 18114454609060381309
351380 180 18411696608219825648
4028521 119 18260541195831268445
4214541 1 18412827958471815402
5104073 3 18272091591082288698
6913067 236 18129078177944556530
81228 2 18262533532370451329
9709674 26 18342465845618888910
9925002 15 17123661831929375221

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
8.58
2.73
1.17
4.09
2.3
-0.08
-1.8
0.48
-2.11
-0.8
0.37
-0.06
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.382

> <PUBCHEM_SHAPE_VOLUME>
216.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$