622629
  -OEChem-10012102223D

 35 37  0     0  0  0  0  0  0999 V2000
    4.5158    1.7168   -1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    2.6429    1.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296    1.4716   -1.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -2.5462    0.4934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -0.9586   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -0.4777    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -2.2459   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -1.3037    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -3.1807   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -0.6677    1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.2081   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7305    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -0.0989    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    0.9992   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    1.4651    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    1.2194    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -0.8947    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    1.7480   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -0.3663   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    0.9551   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.0277   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -2.7297   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -4.0710   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -3.5250    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.0813    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -1.4472    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997   -0.5700   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    1.1273    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    1.8516    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.9258    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    2.7793   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   -0.9889   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    1.2427   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    3.0171    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196    2.3961   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3 20  1  0  0  0  0
  3 35  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
622629

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
9
1
7
5
13
3
11
10
12
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 0.2
11 -0.15
12 -0.15
13 -0.14
14 0.08
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
35 0.45
4 -0.7
5 -0.14
6 0.09
7 0.14
8 0.3
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 donor
1 4 acceptor
6 13 16 17 18 19 20 rings
6 4 5 6 7 8 9 rings
6 5 6 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
48

> <PUBCHEM_CONFORMER_ID>
0009802500000004

> <PUBCHEM_MMFF94_ENERGY>
56.4533

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18186803565216738437
10646746 165 18187085048413689541
10871710 139 16390437217101106356
11370993 70 18411979203993213372
11640471 11 15864075398694602723
11725454 13 18114456850880471698
12403259 415 18339089297070415592
12670546 177 18130786797919176855
12730499 353 18410302397769906315
12788726 201 14998853279406721993
12824470 246 12534530916225410500
12892183 10 11963389643926315143
13004483 165 17037808158613564259
13103583 49 8430326774404430167
13464514 151 18193288407371476570
13965767 371 15357972326796509199
14250199 8 18267586797717369851
14957384 54 17604992688164290644
18186145 218 18201449098394328170
20645477 70 18202004279153103863
21065199 12 9078819789239886807
21524375 3 18410015463694791402
21639500 275 18201168684469939122
22393880 68 18413390925436658487
23114952 82 18267305335382942063
23557571 272 17968392233511206563
23559900 14 18336261241235929114
23598291 2 17487067665029336275
238 59 18273215287475326062
25 1 18272104793948600610
2748010 2 17769677600065431386
2838139 119 18042125513239950788
3060560 45 18272084998454830868
3323516 105 18201721777589168259
3472631 163 17385441033904017245
4028521 119 18408324406152498973
4280585 95 17481719550378826446
4371632 12 13826742110446591032
474 4 18040721355107235453
5262128 65 17700988647229441831
633830 44 17631752550225622761
7471813 234 17913200962764174998
81228 2 17333653172736623834
84936 182 18337674092218674282
960060 61 17702927155597651341
9981440 41 18040717003967768155

> <PUBCHEM_SHAPE_MULTIPOLES>
389
8.21
2.82
1.34
5.7
1.08
0.01
-5.32
-3.52
-1.91
-0.13
0
-0.05
1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.376

> <PUBCHEM_SHAPE_VOLUME>
209.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$