28876
  -OEChem-10201908103D

 39 41  0     0  0  0  0  0  0999 V2000
   -1.8167    0.6271    0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010    1.3194    0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    1.7851    0.4068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    0.9280   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -0.9856   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    0.4555   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    0.3636    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043   -1.9736    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -0.6917    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -1.6947    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    1.9938   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -1.3357   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    0.8981    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -3.3162    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    2.4992   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -2.6735   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434    1.9513   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -3.6640   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.5791    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903    0.8476    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5666    1.0872    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -0.6585    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -2.4101    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    2.4334   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.5920   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    0.4990    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -4.1127    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    3.3206   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -2.9426   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533    2.3464   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -4.7081   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    2.1234    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    2.2949   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    0.2843   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764    0.1077    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017    2.4513   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5994    0.3909    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7674    0.5385   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722    1.8142    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 36  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28876

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
17
14
13
15
28
12
22
21
24
27
16
5
6
11
19
2
26
10
8
9
4
23
25
20
3
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.22
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.51
20 0.27
21 0.27
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
36 0.36
4 0.09
5 0.09
6 0.28
7 0.03
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
6 4 7 11 13 15 17 rings
6 5 8 12 14 16 18 rings
7 4 5 6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
000070CC00000001

> <PUBCHEM_MMFF94_ENERGY>
74.2119

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18409443662087936461
104564 63 18122623026819464798
1100329 8 18267862963904298784
12788726 201 17980196710173694071
13583140 156 17169528732834801983
13836976 161 18409168783679884589
14790565 3 18339643446883871053
14955137 171 18264486183638666058
15906896 17 18193564595133052658
16752209 62 18127962212392242623
20157964 124 18263922151796727501
20645477 70 18262520274096487321
20739085 24 18121214281930547378
21197605 99 18189346809137983763
21524375 3 18408891749615176284
22620623 9 17629770225429293358
23419403 2 17399579606649377714
23558518 356 17758679240760730852
23559900 14 17907298754761329381
25147074 1 18115575102194319752
2748010 2 16755184184178294938
3060560 45 18337398128012000036
427121 178 17703213036530228267
4340502 62 17676212377158834793
57527585 21 16908033299519296596
59755656 520 18411699919618889076
81228 2 17760358194820828176
8272917 22 18261958436202037593
9999458 23 18335426707900635118

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
8.82
3.86
1.27
14.1
3.36
0.02
-10.19
1.85
0.26
-1
-0.58
0.51
-1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.189

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$