9615909
  -OEChem-04192421013D

 38 40  0     0  0  0  0  0  0999 V2000
    2.0986    3.0896   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    2.2795    0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.0807    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    0.3011    0.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -1.2209   -0.8272 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -0.7664    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    0.2350   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    0.8409    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -0.4472    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.5262   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    1.8256   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329   -2.0575    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -0.0842   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -2.3572    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833   -1.3724   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    1.1340    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -0.6975   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.4394   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -2.1084   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    0.5376    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1032    0.7380    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9332   -0.0398    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430   -0.9972   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -1.2220    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.3020   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -2.8435    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    0.6695   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465   -3.3598    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389   -1.6063   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -0.8358   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    3.6333   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -2.8198   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -2.1205   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -2.4504    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    1.1366    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279    1.4975    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0082    0.0986    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9465   -1.6299   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9615909

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
11
22
5
7
13
15
2
17
20
12
3
16
14
21
4
9
6
8
10
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.53
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.54
17 0.3
18 0.4
19 0.06
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.16
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.37
30 0.37
31 0.45
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.51
5 -0.62
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 5 18 20 21 22 23 rings
6 6 7 12 13 14 15 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
0092BA2500000001

> <PUBCHEM_MMFF94_ENERGY>
75.5146

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18412829074984230503
10411042 1 18191585256182980266
10595046 47 18269274732902755973
11135609 187 18045231694150905364
11796584 16 17917154991213759350
12107183 9 18269280067289184689
12166972 35 18272932734668007657
12236239 1 18202003243886351473
12516196 113 18201716253965956592
12592606 108 18413668011574120279
12596602 18 17346595300499571098
12788726 201 17917445210612107041
13073987 5 18270963565656880505
13533116 47 18413670227465846280
13685833 64 18335422361398941123
14251752 14 18337387150255147141
14251764 18 18273215309424935599
15183329 4 18410572877567009359
15250474 111 18200302355317932967
17492 89 17975973164585542330
17857418 61 18342739611128556193
17980427 26 17698144485891094852
19489759 90 16415483740479600203
20028762 73 18272087167503837198
20567600 234 13254786962681299394
20612939 158 18261114109771342757
21267235 1 18338521842255443758
21365058 113 16805614663332757333
21478907 32 18336263427765225004
22061861 79 18113330916967325215
221357 26 18186515492853542140
22956985 138 17200533818356498294
2303208 19 17022911168205708777
23081809 10 18201440311545452333
23522609 53 18195277505237273553
23559900 14 18337105786483362809
25147074 1 18340786857198767512
29717793 49 18273220802545682692
3004659 81 18335419067264409602
3014965 18 18333445426675759247
335352 9 18411139147066063662
3411729 13 16557608919730669856
345986 75 18266446629517707616
34797466 226 15647064762808634207
351380 3 18412540994564232854
397830 11 14404318716090242071
4073 2 18042972158156198850
46194498 28 17240203253077499684
465052 167 18342741823232211030
5104073 3 18131074891667181987
5372103 7 16155146948281421110
559249 180 18201718449480410095
6299153 45 18269845212028910161
9965369 4 18272371958479168961

> <PUBCHEM_SHAPE_MULTIPOLES>
446.65
18.07
2.38
0.79
16.03
0.56
-0.01
-6.63
0.25
-2.71
0.16
0.44
-0.01
-1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
981.546

> <PUBCHEM_SHAPE_VOLUME>
240.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$