2987927
  -OEChem-07312409073D

 36 37  0     1  0  0  0  0  0999 V2000
   -3.8224   -2.6409   -0.2123 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    2.0672   -0.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    2.8756    1.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -2.2457   -2.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -1.3909    0.9528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -0.2132   -0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -0.3655    1.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0805    0.8738    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.9394    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    0.9059   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -1.3575    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -1.3284   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    2.0646    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -1.0825    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    2.0562   -1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -1.8638   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093   -1.6180    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -2.0086    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    3.1720   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    3.0391   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -0.1099    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -2.2171    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   -0.1685   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -1.2275   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -0.7821    2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    2.3724   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    1.7617   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    2.9277   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -1.7304    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099   -2.4242   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    4.1089   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.1694    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    3.8683   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    2.0968   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    3.0225   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -2.5926   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2987927

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
25
41
40
18
43
24
39
19
35
46
5
28
15
49
29
20
31
4
48
42
14
22
6
3
10
12
7
38
45
27
33
26
17
47
2
16
36
44
37
30
34
23
11
9
32
8
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.38
10 -0.03
11 0.5
12 -0.15
13 0.71
14 -0.15
15 0.14
16 0.08
17 -0.15
18 -0.15
19 0.28
2 -0.43
22 0.37
23 0.37
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
36 0.45
4 -0.53
5 -0.73
6 -0.54
7 0.58
8 -0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
15

> <PUBCHEM_CONFORMER_ID>
002D979700000001

> <PUBCHEM_MMFF94_ENERGY>
43.3092

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16183564530000648248
11578080 2 17024558218795707271
11640471 11 17099195091282436438
12035759 4 17336162232216451455
12592029 89 17976256060283012586
13083527 12 18119786243849024515
13149001 5 18118940556615057237
16945 1 18043236045310287065
19591789 44 17401484243750027458
19868273 325 18265051323444899466
19930381 70 17913238565519129412
20600515 1 17831257710962006425
20691752 17 17095510834334631927
20905425 154 18263637523279715364
21501502 16 18336538421852050761
21524375 3 17761773266433241680
22713019 99 17621330455763181493
22802520 49 17698161746826028210
23402539 116 17835775544147781998
23419403 2 17618166924460495608
23557571 272 18270392776940095258
23559900 14 18051673470531657122
23566358 2 18335696156942504197
2748010 2 18269530811315768027
3060560 45 17546717614055991253
5262128 65 18269286685517049150
5845 1 14083149759172785627
59755656 215 17686615050286168887
6138700 20 18192717958959486108
7364860 26 18196930191735785563
81228 2 17981885250716684875
81539 233 17827911051091308943
84936 31 17630593729600138987

> <PUBCHEM_SHAPE_MULTIPOLES>
387.87
5.17
4.17
1.55
2.84
2.07
0.22
-2.07
1.27
-2.51
0.67
-0.69
-0.36
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.828

> <PUBCHEM_SHAPE_VOLUME>
222.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
