299006
  -OEChem-04252411223D

 37 41  0     1  0  0  0  0  0999 V2000
    2.1816    2.1337    0.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2518    0.9342    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    1.4906    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841   -0.2243    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    0.0304    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    0.8673    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -1.4957   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -0.4048    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    2.9596   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -1.5659   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -1.0207    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -0.4608   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    2.0245    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   -2.5679   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -2.3246   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    0.7415    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    1.9623    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -1.6577   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861    0.7201    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -1.6658   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -0.4759   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    2.7673    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    1.8747   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    1.6595    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    3.7739   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    3.4086   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    2.3472   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -2.5551   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -0.8463    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    3.0020    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920   -3.5897   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -3.1606   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    2.8905    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -2.6227   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545    1.6442    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -2.6056   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -0.4763   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
299006

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.14
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.14
20 -0.15
21 -0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
5 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
5 1 2 3 4 5 rings
6 12 16 18 19 20 21 rings
6 2 4 6 7 8 10 rings
6 4 5 7 11 14 15 rings
6 6 8 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00048FFE00000001

> <PUBCHEM_MMFF94_ENERGY>
80.2845

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194682553957062546
10616163 171 18268431402846613991
10967382 1 18339360872084003864
11471102 20 18410570699607023270
11578080 2 17314776417686593518
11806522 49 18410012104845476530
11963148 33 17904195180912893867
12107183 9 17910119010417845873
12236239 1 17846499245053464443
12403259 226 18337103471591221356
13140716 1 18050558840391476466
13224815 77 18413390960012316969
138480 1 18410855481793610424
14178342 30 18268136557757809768
14223421 5 18410289194481210493
14341114 176 18412550885778684259
14790565 3 17833837444472333844
14866123 147 17046834045407244058
15042514 8 17762333618169449274
15196674 1 18412261740206485313
15230672 131 13723714989123652979
15442244 35 18340207366987873544
15536298 74 18342738520154154410
16945 1 18337118955237928106
17492 89 18411419509884205731
1813 80 17531249448074019565
18186145 218 17821721745804571779
18681886 176 18342172310879796266
19591789 44 16751291401445010371
200 152 18202841054846415843
20028762 73 18201430380912093495
20645477 70 18334853961079124131
20691752 17 17749392541918297144
21267235 1 18340495482000328651
21421861 104 18188203196015586835
21501502 16 18412269410691255769
221490 88 18408891753873032115
22182313 1 18263061263644948940
2255824 54 18335424603572134772
23366157 5 18114183055584737540
23463225 33 18411700993265494109
23558518 356 18336837394378222257
23559900 14 18411975849602565297
2748010 2 18267296526689737620
2871803 45 18408035208845747555
312423 11 18340784683886578729
335352 9 18267585698200558573
350125 39 18411703170845815056
394222 165 17535741133679018960
4214541 1 18340205185582350001
4409770 3 17106773939191463380
474 4 18115588286979111652
5104073 3 18412826876319490139
59755656 215 18411701023884081868
7364860 26 18413388743988709168
9709674 26 18335987544746061803
9981440 41 17759802941770945024

> <PUBCHEM_SHAPE_MULTIPOLES>
432.17
8.82
3
0.7
5.78
0.47
0.06
-2.53
-0.07
-2.01
0.38
-0.14
0.19
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.506

> <PUBCHEM_SHAPE_VOLUME>
202.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$