703487
  -OEChem-05032420143D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.0496    1.6862    0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -2.6894   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -2.0102    0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831   -0.5266   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -0.4609    0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -2.2897   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    0.0296   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.4894    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -0.0785    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.8615   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    1.3035   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -0.7810    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044    0.9699   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -1.5292    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    1.7759   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294   -0.3086    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    0.7584    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3077    1.4746   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    0.3098    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    1.1587    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581    0.7590   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    1.6008    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    0.7519   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418   -0.5321   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    1.9410   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -1.7445    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718    2.7671   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271   -0.9372    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -3.2945   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    1.8342    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5323    1.9934    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4673    2.1684   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0215    0.6535   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -0.7016   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.2302    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    2.6801    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    1.0397   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -1.5065   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  3  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  3  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
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
703487

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.69
11 -0.15
12 -0.15
13 -0.14
14 0.62
15 -0.15
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.57
20 -0.11
21 0.09
22 -0.15
23 -0.15
24 -0.01
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.28
5 -0.24
6 -0.49
7 0.12
8 0.62
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 4 21 22 23 24 rings
6 5 6 8 9 10 14 rings
6 7 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000ABBFF00000001

> <PUBCHEM_MMFF94_ENERGY>
90.475

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040999519096664641
10050765 1 18050568447785145241
10165383 225 18412262818739519065
10411042 1 17833833051586057235
11315181 36 17203331147287215136
11524674 6 17489586779101892614
11578080 2 16589690267994417183
12236239 1 17967813873183283480
12788726 201 17774441572872825609
12838862 33 18339062839866429473
13533116 47 17775004540976728142
14856354 85 16081377370760800987
14933364 13 18334295375039608148
15183329 4 18272937107382116272
15849732 13 18040718069167155884
15927050 60 18335136505261255250
18608769 82 18339645637665397227
19611394 137 17823714142942471249
20281389 69 18259982674010540036
20621476 66 18335985341554237964
21033648 29 18200299057288860648
21150785 3 16988840579926472853
21236236 1 18341330106152720943
21267235 1 18338238288208840635
21279426 13 18341618092610952438
23198884 109 16128659647756783993
23402539 116 18343016731351398252
23559900 14 18129936892837771568
2838139 119 18341608230743535661
3004659 81 18408324389911451200
3009799 131 17060618902110643256
335352 9 18411981381620942356
34934 24 18411133636707541939
350125 39 18409728443793923672
3545911 37 18411982464216152368
4073 2 17968944218792806082
445580 204 17417820491780069473
5104073 3 18115878408489588683
5385378 56 18337676304164099235
59755656 215 18341335505263780566
59755656 520 18335413586606916135
6669772 16 18060144201910312295
7226269 152 18202003235054070913

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
19.67
2.16
0.65
16.67
1.04
0
-9.17
0.25
-1.29
0.17
-0.2
-0.04
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.335

> <PUBCHEM_SHAPE_VOLUME>
247.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$