10246085
  -OEChem-07012622333D

 54 57  0     1  0  0  0  0  0999 V2000
   -4.3273    0.7996   -0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947    0.3900    0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7874   -0.4939    1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -0.7988    0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8914    0.4535   -0.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3709   -0.7178   -0.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0859    0.5246    0.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2255    1.6598    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    0.0259    0.3758 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2401    1.8176   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -1.9514   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969   -2.0122   -0.2821 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5255    0.6991   -0.4434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3762   -1.4555   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -1.8268   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712    0.7402   -1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -0.6072   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    1.8281    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -2.4718    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    1.8399    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -0.7102   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    0.4996    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    0.4323    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177    1.3355   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -0.8676    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -0.5643   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    0.3512    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479    1.5414    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    2.5807    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    0.1077    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    2.1598   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    2.6220    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -2.8789    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -2.1548   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959   -2.8237   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    0.9893   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394   -1.5992   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -2.0399    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -1.7137   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751   -2.7374   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    0.9065   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -0.0765   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752    1.6426   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    1.7156    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    2.8026    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   -3.3885    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -1.7249    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -2.7009    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    2.6058    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    2.0641   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058   -1.6592    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286    1.2596   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4278    2.3653    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    1.0295    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 23 24  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10246085

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
13 0.14
15 0.14
17 -0.28
2 -0.57
20 0.06
21 -0.14
22 0.49
23 0.66
24 0.06
3 -0.57
51 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
5 4 5 9 11 14 rings
6 13 17 18 20 21 22 rings
6 4 5 6 7 8 10 rings
6 6 7 12 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
8

> <PUBCHEM_CONFORMER_ID>
009C57C500000001

> <PUBCHEM_MMFF94_ENERGY>
66.5115

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.543

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261110798784080832
10366900 7 14620795990094942623
10411042 1 17691972561899330022
10906281 52 18339661012877761244
11089746 13 17060335240732036121
11578080 2 17025420103247964822
12236239 1 17346599647338426269
12403259 415 18259978276127364788
12403814 3 17894908542600130013
12592029 89 18187361009185266114
12788726 201 17631735959199592289
12838862 33 18340187640240402488
13140716 1 18266740370873762968
13402501 40 18409450297353330088
13533116 47 17274545317212295534
13583140 156 16951383529987300676
14341114 176 18410858737794993510
14787075 74 18338514269827174334
14790565 3 18339083795154025165
15048467 5 17418376887117206027
15196674 1 18340206387809377926
16945 1 18340770317458435038
1813 80 17167868573361246765
18785283 64 18115880774400156453
19141452 34 18411419548601455151
19784866 9 18410292514548887808
200 152 17988638618580200191
20567600 347 17240202101673141786
21150785 3 16200424785066939765
21236236 1 18270960262927672439
21267235 1 18340495478406572214
21279426 13 18196094344203672357
21421861 104 18042396954872163282
21452121 103 18412827954045193514
21781051 124 18115329850719102114
21792934 111 18267293249297641513
22182313 1 18114456743711979213
23402539 116 18342169012160212190
23557571 272 16950280655236764357
23559900 14 18342739620504643254
335352 9 18413108364444742358
34797466 226 15338839802086620784
34934 24 18342173367035770511
350125 39 18410012152480877252
3545911 37 18413390930032000420
3633792 109 18271524179364656153
3680242 22 18335702698346416882
4072396 5 18409722946509844698
4073 2 18114468966867344946
4093350 32 17131839724897828390
42630746 31 18343023272454636670
4340502 62 17531252733950990763
474 4 18410296930128708816
5104073 3 18338516451296028066
59755656 215 18341056233478737750

> <PUBCHEM_SHAPE_MULTIPOLES>
476.3
13.13
2.28
0.97
5.67
0.59
-0.14
-4.63
2.52
-0.86
0.13
0.22
0.12
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.235

> <PUBCHEM_SHAPE_VOLUME>
261.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
