185310
  -OEChem-03242321083D

 35 37  0     0  0  0  0  0  0999 V2000
    0.7633   -1.6444    0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    2.8140   -0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -2.4756    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -0.4679    0.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611    2.1321   -0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -0.8286   -0.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.5006   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.4457   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.8043    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -0.8888    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    1.5103   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -1.1811    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -0.1612    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    1.1615   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    1.3778   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -1.3678    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.9257   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -0.4235   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    3.6252    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -3.4363   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024   -0.8133   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    2.4303   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -2.4175    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022    1.6483   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    1.7308    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    3.1884    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    3.7551    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    4.6074    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -4.2864   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -3.7954   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -3.0259   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -0.0063   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567   -0.9741   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971   -1.7384   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -0.0563   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
185310

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.28
10 0.14
11 0.08
12 0.08
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.28
2 -0.36
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.36
35 0.45
4 -0.36
5 -0.53
6 -0.53
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 1 7 8 9 10 rings
6 7 9 11 12 13 14 rings
6 8 10 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0002D3DE00000002

> <PUBCHEM_MMFF94_ENERGY>
76.8723

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268688569247154250
10411042 1 18121784090805263890
10616163 171 18410296921560503254
10967382 1 18409731780846122226
1100329 8 18338238296777364555
11132069 177 18337386157837932184
11578080 2 17057515131025144731
11680986 33 18123465253026787905
12011746 2 18409725171250137135
12173636 292 18194681462739457420
12553582 1 18411131476386354443
12788726 201 18335698304547270354
13027679 85 18411140281222460929
13140716 1 18337397135890495946
13583140 156 14620515571421483347
138480 1 15527989453069884480
13862211 1 18410007762792127131
14790565 3 18338526252971098705
15042514 8 18409172112211266170
15196674 1 18409167692974508180
15442244 35 18119528731038021218
16752209 62 18334847286546874507
16945 1 18266457783932954833
17804303 29 18411141303714489916
19591789 44 18410293597070784139
200 152 18413384332582386700
20510252 161 18269838622847412384
20775438 99 17049035749192511647
21029758 11 18412821413195221017
21029758 27 18187937204728241373
21267235 1 18336274491310614850
221490 88 17831583441619513491
2334 1 18192998333880905650
23402539 116 18343577430604754407
23419403 2 17036077970061490228
23557571 272 18272657831286249372
23558518 356 18048047271980600928
23559900 14 18339640165702956168
2748010 2 16318101442478656458
335352 9 18409730681777528519
34934 24 18337103583202114930
350125 39 17977390425807863056
352729 6 18121497955972763417
474 4 17023760047170238860
5104073 3 18409167680226672808
559249 180 18188766120779731866
69090 78 18411135844294384291
7364860 26 17980483691245568201
8809292 202 18261397792519525226
9709674 26 18341057328542833038

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
7.74
3.35
0.71
4.37
1.03
-0.01
-2.3
-1.06
-1.81
0.25
-0.2
0.03
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.377

> <PUBCHEM_SHAPE_VOLUME>
216.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$