24981084
  -OEChem-04192413133D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.8365    0.4595    1.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.3501   -0.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    1.3739   -0.2237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    1.1916    0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912    1.0957    0.4561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    0.2934    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    1.8288    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425   -1.2024    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1029   -0.8031    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    0.7103    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    0.9906   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    0.7458   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -0.5052   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    0.4807    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2680    0.5912   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -0.9206   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -2.3750    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.8120   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -1.5193   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    0.3770    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700   -1.6506   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    2.7131   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    2.0908    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529   -1.3563    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    1.4889   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    1.8678   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8900   -0.8063   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253    1.1378   -2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    2.1343    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083   -3.2990    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8493   -2.4452    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303   -2.2927    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -1.3409   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -2.5348   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295    0.8987    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022   -1.5041   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8884   -1.2990    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0308   -2.7239   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  2  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24981084

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
29
27
36
35
21
45
7
10
32
41
22
11
5
46
30
4
17
3
24
12
42
2
23
14
39
37
13
6
20
44
38
25
16
43
9
28
40
34
31
19
26
8
18
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.54
11 -0.15
12 0.57
13 -0.15
14 0.43
15 -0.15
16 -0.14
17 0.14
18 -0.15
19 -0.15
2 -0.57
20 0.16
21 0.14
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.73
33 0.15
34 0.15
35 0.15
4 -0.55
5 -0.62
6 0.09
7 0.36
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 5 14 16 18 19 20 rings
6 6 8 9 11 13 15 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>
6

> <PUBCHEM_CONFORMER_ID>
017D2E5C00000001

> <PUBCHEM_MMFF94_ENERGY>
61.0504

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 15502374543247148692
11315181 36 18408325479841815809
12166972 35 18334299798539581084
12236239 1 17632857525041372660
12516196 113 18412260644810944488
12596602 18 16415478238378710786
12616971 3 16558751260577148257
13288520 33 18335139800291194781
13533116 47 17988360468367554568
13668630 136 18408041814294601682
13685833 64 18411140246603811555
13862211 1 18131630084413748564
13885169 127 18413107243901707581
14123256 34 18272940401463893694
1420 363 18344149193678073158
14251751 18 18335143145823052015
14251764 18 17560798836746444832
14341114 328 15123510336912000825
14848160 23 18410009944350209204
14849402 71 15122927622141687098
15048467 5 8214140755148750326
15183329 4 14851603275947359326
15348495 7 11599710801235308894
15716309 27 17489586761937522085
17844677 252 18410579482757790548
17870717 6 17821449058636702481
18222031 100 17894632544044688972
18643901 69 17967533511210134191
19489759 90 17603303739419220573
19784866 240 18410017649959628469
200 152 18059853961295187441
20028762 73 18060136523136508174
20281389 69 9727636106973295367
20621476 66 9367341544283351114
21033650 10 17168422654192033197
21150785 3 17531252785659078462
21267235 1 18130793326859998534
21623969 137 18131071528365137966
220451 1 17385720262322590433
22224240 67 11815894570403417725
22288116 15 14129352831352201291
22393880 68 18041268937867845859
23198884 109 15646772288742106847
23402539 116 18272935998964380617
23402655 69 12468642733496960160
23559900 14 18261950855579836097
25122255 55 18410302431855662635
293599 30 8358257042440997260
29717793 49 15140678047803046322
300161 21 12973891429252595536
3004659 81 17967531281388494772
314194 84 17917988395093960941
465052 167 18273218603796668788
5104073 3 17988362572769414312
5283173 99 18114455656985623893
5718773 13 18267583688531040287
59755656 215 18114177514776765186
9996256 80 7925619004195070465

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
19.38
1.83
1.04
9.72
0.53
-0.07
10.59
2.13
-0.55
-0.15
-1.21
-0.04
1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.047

> <PUBCHEM_SHAPE_VOLUME>
225.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$