11034942
  -OEChem-04262418283D

 44 46  0     1  0  0  0  0  0999 V2000
    0.2904   -3.0203    0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    1.0652    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.0469    1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.4040   -0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    1.3853   -1.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013    3.4452   -0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -2.6367   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -1.1758   -0.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7650   -0.2196   -0.4997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5806   -0.7482   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -2.1005    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -2.8949   -1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -3.5894    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    0.0534   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -2.6029    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.4385    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -1.7754    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    1.5963   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    2.4826    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    0.4524    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    2.2763   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006    1.7251   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    2.4530    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    3.9103    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -0.9346   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.1353   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -3.9507   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -2.3311   -2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -2.6350   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -3.3678   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -3.5343    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -4.6319   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -0.1499    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -3.6486    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416   -2.1905    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    2.0755    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    0.0665    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552    2.3925   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    3.0277    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386    2.8758   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    1.4252    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    4.5481    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    3.9281    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    4.3485   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11034942

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 -0.14
11 0.08
14 0.08
15 -0.15
16 0.03
17 -0.15
18 0.66
19 0.06
2 -0.43
20 -0.18
21 0.71
22 -0.14
3 -0.68
33 0.4
34 0.15
35 0.15
37 0.15
38 0.15
4 -0.23
5 -0.57
6 -0.57
7 0.28
8 0.28
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
3 19 23 24 hydrophobe
3 7 12 13 hydrophobe
6 1 7 8 9 10 11 rings
6 10 11 14 15 16 17 rings
6 4 14 16 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
00A8613E00000001

> <PUBCHEM_MMFF94_ENERGY>
79.9611

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18265359289928156613
10967382 1 18336270054925499951
1100329 8 17547578076115165856
11370993 70 18339637957419898585
11725454 13 17345180311140148640
12173636 292 18051131694069970892
12293681 160 17832174657053715254
12422481 6 18117533203617693592
12553582 1 17403750951526786489
12788726 201 17107072426665469432
13004483 165 16832048310429286262
13140716 1 18335707126616136331
138480 1 18123468280746447504
14178342 30 18188776179165357749
14223421 5 18408890650319345675
14790565 3 17614870804097906573
14955137 171 17547881571800140315
15042514 8 17545321238610576650
15230672 131 18337110173043164516
16110190 28 18191275301267224242
16945 1 18262523563920428491
17980427 23 18053630690827006930
19591789 44 18195249047009868752
20510252 161 17910403010561227545
20600515 1 17829609457570558206
20905425 154 18337682991370059375
21524375 3 18127412469600107522
22182313 1 18187659011554963771
2334 1 18335708264676597543
23558518 356 18187364341858484323
23559900 14 18267862787878834475
238 59 18268688572793028349
2748010 2 18262816145724634663
3298306 158 18341904008678474654
350125 39 18408330981436062875
3524813 1 17841435044192296529
5104073 3 18335431132397185729
5939293 188 18122900928298735810
59755656 215 18408605850837754468
7097593 13 17969478473347134098
7226269 152 17543630833845778274
7364860 26 18340771446739324190
7808743 9 17546729713132851944
81228 2 17118035665474704718
84936 182 18343303639061208001
90316 7 17545590618811422416
9709674 26 18338237064232806039
9862522 239 18196919175297431184
9981440 41 18267013032693348083

> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
6.66
5.18
1.07
0.97
0.16
-0.24
-5.28
1.2
-2.66
-0.26
-0.46
0.28
1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
990.28

> <PUBCHEM_SHAPE_VOLUME>
250.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$