10228
  -OEChem-05092407273D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.1361    1.0919   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -2.0491   -0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    2.6103   -0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -0.4851   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -1.5270   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    0.8088   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    1.7971    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.7950   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.3042    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.4779    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.1838    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233    3.1256    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -2.4318    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    3.3857    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742    2.3559   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -3.2254    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -1.7418   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -2.2776   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -1.0811   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -2.2516   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -2.8331    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    2.2260    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    0.0133    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    3.8980    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    4.3749    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -3.7173    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -2.5733    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -4.0022    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -0.9806   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733   -2.4831   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236   -1.2301    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -3.3248   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -2.1497    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -1.6689   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10228

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
22
3
19
21
20
4
14
8
6
9
12
15
11
2
18
17
5
23
7
1
10
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 -0.15
11 -0.15
12 -0.18
13 -0.28
14 -0.14
15 0.71
16 0.14
17 0.14
18 0.28
2 -0.36
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.14
5 0.28
6 0.08
7 0.03
8 0.08
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000027F40000000D

> <PUBCHEM_MMFF94_ENERGY>
58.3818

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18339930444692619796
10967382 1 17907571785225622740
1100329 8 18194678172620123336
11578080 2 16843572055254961347
11680986 33 18342446028992628336
116883 192 18411978065832330119
12553582 1 18195525028939997478
13032168 30 17626375723580724248
13052359 8 18119250554047762402
13140716 1 18341612560138855856
14790565 3 17545045260812735725
14866123 147 17904198131280911914
15042514 8 18193840332234045938
16945 1 18125147492800261142
193761 8 18412539916711895516
19591789 44 17331118291396200750
20157964 124 17619065475413147071
20645476 183 17759546386399778798
20739085 24 17686629347546339305
21665062 11 17544764881320626387
22182313 1 18202281433761758932
2334 1 18341324543916566228
23558518 356 18337382756018079462
23559900 14 17911515395161460214
23598291 2 17411350114605412599
2748010 2 18272080609040432908
3091708 16 8991411921492256410
352729 6 18197220243804325862
43471831 8 17112692592866548266
54173680 148 18339080376534104846
58807428 26 17259337770314856162
7832392 63 16322312580555974472
81228 2 18335415768423441299
8809292 202 18268145357728885596

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.18
4.72
0.9
6.53
0.9
0.12
-0.54
1.89
-3.26
-0.59
0.55
0
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.052

> <PUBCHEM_SHAPE_VOLUME>
198.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$