10904483
  -OEChem-04232416133D

 46 48  0     1  0  0  0  0  0999 V2000
   -1.5642    2.5513    0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -0.7248   -0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -1.0041    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -0.8198   -0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -1.9092   -2.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -2.4441    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -2.3594   -1.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    1.5427    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    0.2936   -0.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9222   -0.2928   -0.3053 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1038    0.8031   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    2.1344   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    1.2598    1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    2.1978   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    0.5264   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    3.1508   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    1.5285   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    2.8503   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501   -1.8535   -1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -1.5926    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    1.1684   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -1.0225    2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -1.1912   -0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -0.1068   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -3.0416   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -1.6449    2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    0.6181   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -0.9850   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    0.9556    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    2.1693    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    0.4872    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    2.4711   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    1.5336    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    3.1298    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    4.1854    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    3.6572   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    1.9509   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    0.0604    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -1.2260    3.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226   -0.3806   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249   -2.9032   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -3.1774    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567   -3.9380   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -1.4337    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -1.2440    3.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -2.7324    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10904483

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
2
6
7
8
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.42
11 -0.14
12 0.08
15 0.08
16 -0.15
17 0.03
18 -0.15
19 0.66
2 -0.43
20 0.66
21 -0.18
22 0.06
23 0.71
24 -0.14
25 0.06
3 -0.43
35 0.15
36 0.15
37 0.15
4 -0.23
40 0.15
5 -0.57
6 -0.57
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 26 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 8 13 14 hydrophobe
6 1 8 9 10 11 12 rings
6 11 12 15 16 17 18 rings
6 4 15 17 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00A663A300000001

> <PUBCHEM_MMFF94_ENERGY>
104.8892

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18060144215053091316
10906281 52 17615700956192603725
10967382 1 18265904553285055996
1100329 8 18337955562889809353
11244481 83 15409759478851544154
11578080 2 17060048302461869417
12035759 4 18335409180149532319
12156800 1 15326979645420531280
12553582 1 18192705648897004279
12596599 1 18129678404056114604
12788726 201 18340757222488303731
13140716 1 18411702054291312328
133893 2 17023724754611350394
14790565 3 17908717137214390081
15209289 33 18262249892418993368
16945 1 18193843643458431444
17349148 13 18261950881512715468
17492 89 18342461481842439374
19591789 44 17907026079523813925
19930381 70 17836087041035777183
20600515 1 17981570863537746113
20691752 17 17821443573605178572
21421861 104 18335133237533674619
21634736 98 18341053011841848164
22112679 90 18191568783785817250
22393880 68 18188192308552858255
2334 1 18337401533778985044
23402539 116 18408603652457804260
23419403 2 17537738958948567627
23557571 272 17987495105112989547
23558518 356 18044103572764288304
23559900 14 18271525304487773940
238 59 18117841237933521112
2748010 2 16968312980913664380
34934 24 18336830766784696469
4340502 62 16879373124982368729
4409770 3 16247440245325239084
633830 44 17749686107597159324
70251023 43 18268712882355818087
7832392 63 18339644429977395901
81228 2 17028834417295412042
9709674 26 18338528537824342612
9981440 41 17692247856481132648

> <PUBCHEM_SHAPE_MULTIPOLES>
493.98
6.7
3.65
1.78
0.26
0.54
-1.27
-1.43
2.26
0.93
0
-0.3
-1.34
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1071.519

> <PUBCHEM_SHAPE_VOLUME>
266.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$