31223
  -OEChem-10091914193D

 31 31  0     0  0  0  0  0  0999 V2000
   -2.2816    0.0688    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -2.0767    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113    0.7144    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -0.4417    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    1.6178   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373    0.1786    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.8643    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.2561    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -0.1493    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.8511    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    1.0457    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.0102   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    1.6088    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -0.4470   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    0.8624   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    1.3283    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -1.0762    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -1.0524   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    2.4390   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510    1.0587   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    2.0615   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7581    1.0007    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -0.4371    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997   -0.4352   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    0.9337    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -1.9379    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    1.6557    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -2.0311   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    2.6267    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -1.0280   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277    1.3004   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  3  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31223

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
28
30
9
27
25
2
20
3
8
26
23
18
17
11
7
10
16
12
24
29
15
14
21
19
5
13
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
4 0.28
7 0.71
8 0.03
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000079F700000001

> <PUBCHEM_MMFF94_ENERGY>
33.2848

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411417349340828963
100836 57 18334017211260857364
10354089 29 17530685411309249024
10803635 8 13686300137120838521
11287383 113 18342460361156109307
11471102 20 18202004335287969026
12500047 106 18340766048066023594
12596602 18 15430043166535131517
12730499 353 18411145722692953898
12916748 109 18409452466496476345
13081056 2 18410011022672051493
13167372 99 17987807306454631897
13675066 3 18187090571773436715
14123238 8 11458425738724855968
14123255 352 18260823761924890277
14252887 29 12829482624090035248
15242439 84 18341900692710630926
15501527 16 18409449202205293273
17834072 33 18060416941091639031
17834072 8 18273222988968781980
19433438 28 18259424122166550177
19489759 90 17095523989967373577
200 152 16487257655568427771
20281389 69 18187362138508781596
20645477 56 18408604785891417647
20645477 70 17917437488651318286
21033648 29 18336535071614614361
212847 35 18407761439335687088
21503847 285 17458349667121764724
221357 26 18131069303224159017
22289505 5 18343300341037968860
23402539 116 18131064939906008349
23402655 69 18131632305154407572
23559900 14 18201720652650991762
2916195 48 18407755945840569385
29717793 49 16487265352661616108
300161 21 18130502015922941626
3545911 37 18412266150810889658
4028521 119 18411135822898493785
4047638 21 18411139138850506202
4214541 1 18341050804255128731
42788 4 18411702080034553859
495365 180 17561072644895491058
5104073 3 18410572924458456546
522135 26 18343585131787148870
542803 24 17603307063560247388
59755656 520 17894628171293604899
633830 44 18041276681799635198
77779 3 18340770437511894722
8272917 22 17988931028876456374
90127 26 18187091671263894280

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
13.73
1.55
0.75
8.64
0.04
0.08
4.48
0.67
-0.16
0.07
0.17
0.14
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.779

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$