2101252
  -OEChem-05062414043D

 38 40  0     0  0  0  0  0  0999 V2000
    1.7241   -1.7219    1.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -0.9651   -0.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469    0.4619   -0.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    0.1926   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -1.1443   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -1.6547   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    1.3564   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -1.8297   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -2.8876    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    2.0097    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    1.7919   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -3.0626    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665   -3.5916    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    3.0984    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    2.8806    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -1.0477    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    3.5338    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -0.2268    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -0.2388    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    0.5454    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    1.2123   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    1.2877   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322    0.1672   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433    0.3482   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -1.4296   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -3.3613    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -0.2433   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    1.7033   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424    1.2937   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -3.6119    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -4.5565    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    3.6098    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405    3.2202    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    4.3821    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962   -0.8168    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    0.5782    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    1.9059   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817    1.7723   -2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2101252

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.54
17 -0.15
18 0.4
19 -0.15
2 -0.55
20 -0.15
21 0.16
22 -0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.29
5 -0.14
6 0.12
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
6 3 18 19 20 21 22 rings
6 5 6 8 9 12 13 rings
6 7 10 11 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0020100400000002

> <PUBCHEM_MMFF94_ENERGY>
69.3494

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18340200779447545035
10090160 65 18120649142145730989
10937287 8 18124033434045030569
1100329 8 18338802333579336985
11582403 64 15289257149581164607
11640471 11 18335701572927932100
12107183 9 18118954799111830282
12156800 1 16121683319435429097
12173636 292 18340763750110405231
12788726 201 18191880121902362270
12954195 1 18338248141058801942
13140716 1 18048600614298312219
138480 1 16754096736749273177
13899415 154 18120378911298572415
13965767 371 17826232882836056420
14123250 116 18408323285029008216
14468879 13 17704075053525059700
14767858 380 18269251523226803213
14790565 3 18268714913933722345
14955137 171 17832731314695606811
1741750 31 18411979126905328526
17818456 19 18266723715665946258
18785283 64 17832712274952187163
20510252 161 18336260227766578783
20739085 24 17184746892586017410
21041028 32 18122913302426459271
21524375 3 17912355438401205381
22182937 141 18412829079316192576
2255824 54 17476082328518832943
2297311 6 18266469891509462374
23352939 185 17910685585028538475
23557571 272 18343025531760434798
23558518 356 18335702697967238362
23845131 108 18120379761838708353
3610482 184 17826271538433095972
394222 165 17172615023640919531
469060 322 18338249270175992497
474 4 18049439236711673017
5048184 11 18338237042346681804
5312544 6 18050564041802866333
59755656 520 18336834078768659444
6438718 38 18060136544067284861
7164475 11 18410578431118050166
7808743 9 18412546487991129784

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
8.32
4.61
1.2
11.11
0.02
0.06
-3.47
0.39
-6.65
-1.6
0.34
-0.21
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
955.795

> <PUBCHEM_SHAPE_VOLUME>
234.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$