97788
  -OEChem-04252410143D

 40 42  0     1  0  0  0  0  0999 V2000
    2.2342   -1.3298   -0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    0.7584   -1.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -0.1746    1.1138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5512   -1.6786    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -2.1212   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997    0.6179    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396    0.0788    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    0.1839    2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.0004   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -2.1142   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -3.5587   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    2.0009    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    0.9712   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -0.5877    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    0.7399   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    2.7350    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    2.1031   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    1.2001   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071   -0.3588    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649    0.5351   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -1.8558    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -2.3319    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.5176    3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    0.1547    3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    1.1846    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -1.1025   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -2.6174   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -2.6260   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -4.2586    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -3.9041   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -3.6096    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    2.5315    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    1.4996   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -1.2879    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    0.2529   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    3.7990    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    2.6691   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    1.8950   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676   -0.8798    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238    1.4040   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97788

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
3 0.29
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.45
5 0.28
6 -0.14
7 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
3 5 10 11 hydrophobe
6 1 3 4 5 6 9 rings
6 6 9 12 15 16 17 rings
6 7 13 14 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00017DFC00000003

> <PUBCHEM_MMFF94_ENERGY>
78.2934

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17749102310105027181
10764073 3 16967675895566788064
10863032 1 18336551611090065718
10871710 139 16170902124192593580
10948715 1 18188492509376034316
116883 192 17405990656586076300
12553582 1 17691709795504339106
12592029 89 18410298020918708762
12730499 353 18408892854022632067
13004483 165 17399219864014705266
13009979 54 17272018557787229819
13134695 92 18192420879844174342
13149001 5 17343787272609431720
13464514 151 18189059689793432660
13681431 1 18126567803993759334
13911987 19 18120122536205803022
14614273 12 17479751854271806304
14817 1 7994369352923496210
14863182 85 16629670739462788687
15502722 9 18411140212249497343
16752209 62 15769496418376389337
16945 1 18341339919878386986
17134986 127 18338512066287528948
17980427 23 17467576691086843801
1813 80 17556310466198192878
18186145 218 18129113366685602208
19786989 88 18410578404957668105
20600515 1 16963189845038573248
20645477 70 18411131408062237575
20671657 53 17980483356069593430
21452121 199 18049992295228941266
21524375 3 18261391221314260936
23114952 82 18262800657718780365
23227448 37 17688319305624366300
23382010 3 17844807190403812216
23419403 2 17610107491433406986
23557571 272 17386586738031486587
23559900 14 17749109958898150215
238 59 18341039779179438941
25 1 18339372936657889296
257057 1 17689998929957863166
2748010 2 18122364616054088442
298252 57 18263923400898656520
3060560 45 18412539937896659892
3323516 105 18411429426841522013
3472631 163 16805603711424809893
427121 178 16877663444140140457
495365 180 18341597240191451601
5262128 65 18052823550644835703
53917941 68 17983567795997929452
543358 83 18198348351482815317
633830 44 17772780313966983465
7364860 26 18337103467158629746
81228 2 17188683681131365898
8272917 22 18201165347665244637

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
6.06
2.98
1.56
5.71
1.84
0.72
-3.43
-2.42
-2.88
-0.6
0.27
0.06
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.647

> <PUBCHEM_SHAPE_VOLUME>
217.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$