54684097
  -OEChem-05072401143D

 31 32  0     0  0  0  0  0  0999 V2000
   -0.0471   -2.3245   -0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    2.2811   -0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.7303   -0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -0.3126   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -0.1887    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064   -0.0357   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -0.4426    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -0.9656   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -0.5855   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396    0.7755    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826    1.4193   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -0.2863    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -1.5001    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    1.2133    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -1.0660    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    0.2881    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    0.3844   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728   -1.3046   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -0.9112    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    0.8071    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    0.2597   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154   -1.4538   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    2.7086    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364   -0.9946    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5503   -0.4744    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457    0.7266    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -2.5660   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    2.2705    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -1.7904    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    0.6218    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -2.5042   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684097

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.12
11 0.62
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
23 0.37
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.45
4 0.14
6 -0.12
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 12 hydrophobe
1 2 acceptor
1 3 donor
6 3 6 8 9 10 11 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
15

> <PUBCHEM_CONFORMER_ID>
034269C100000001

> <PUBCHEM_MMFF94_ENERGY>
31.9675

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411410744060793070
11132069 177 18272358793676659718
11471102 20 18411129255745551932
11796584 16 16443059496209363923
12032990 46 18336826403398194782
12236239 1 17775563165755443431
12251169 10 18343021112065065511
13140716 1 18122334946541411528
13675066 3 18335416885463253701
13760787 5 18409722997548273068
14252887 29 18411426089631158827
14790565 3 17542514180940460932
15196674 1 18410570643698764284
15309172 13 18342451543234907255
15885798 251 18187368731547234153
16945 1 18339626941382379932
17844478 74 18260823782914319532
200 152 18201987838471650773
20261772 1 18342738541808592295
20510252 161 18201149967192510288
20645477 70 18268412577952130703
20871998 22 18269281179100021815
21267235 1 18409733920473311986
21637258 2 15864339276979487227
22182313 1 18268987583788775748
23184049 59 18413390955685798567
2334 1 17545589510941897076
23402539 116 18270949219801558167
26918003 58 17967529077943541659
2748010 2 18267570317917468284
465052 167 18260274065908325931
4990 188 11458420228524454137
5104073 3 18267010666725660776

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
8.78
1.86
0.85
8.14
0.24
-0.08
-1.43
-3.51
-0.73
0.25
0.57
-0.03
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.472

> <PUBCHEM_SHAPE_VOLUME>
174.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$