70640620
  -OEChem-04232412083D

 37 39  0     1  0  0  0  0  0999 V2000
    2.1371    0.7712    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -2.1553   -0.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -1.9624    0.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    2.7122    0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    0.5728    0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    2.2017   -0.5830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -1.1236    0.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364   -0.3327    0.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    1.8519   -0.7484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667   -2.4788    0.9964 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -0.8795   -0.5814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1449   -0.1470    0.5791 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2549   -0.9419   -0.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4339    0.4060    0.5596 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8908    1.5043   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    0.0856    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    1.8464   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    1.1106   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -2.6693   -2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666    0.8682   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -1.2406    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -0.2591   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -0.8204    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -1.1331   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    0.3521    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    1.2587   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    1.6747   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -1.9397    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    2.4658   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -3.6479   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -2.7992   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -2.0121   -2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    3.3958   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    2.7490   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464    1.6517   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -3.1989    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652   -2.6285    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 21  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  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
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70640620

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.9
11 0.28
12 0.54
13 0.28
14 0.28
15 0.28
16 0.11
17 0.04
18 0.23
19 0.28
2 -0.56
20 0.41
21 0.72
28 0.4
29 0.15
3 -0.68
33 0.4
34 0.4
35 0.4
36 0.4
37 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 9 cation
1 9 donor
3 5 6 17 cation
4 7 8 10 21 cation
5 1 11 12 13 14 rings
5 5 6 16 17 18 rings
6 7 8 16 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0435E3EC00000001

> <PUBCHEM_MMFF94_ENERGY>
59.1857

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.19

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17989200430552261745
10608611 8 18409163277484455232
10616163 171 18410857689226763975
10759866 29 18260834808654660822
10871710 139 17185879939808829964
11405975 8 18334856074018424440
12633257 1 18266741277185455986
13140716 1 18336835199528263995
13224815 77 18342181063448028470
13296908 3 18334576845441439091
13544592 145 18124041126584152351
15196674 1 18335137592182119489
15219456 202 18411981351482045153
15375358 24 18409726240607277325
15375462 6 18335138709089874720
15635459 17 18342745065906346943
17980427 23 17749671921246776388
18186145 218 17312817147889833065
200 152 17417235542708368317
20645477 56 18187930526254783677
20645477 70 18201152157245789255
221490 88 18409454670004759234
23402539 116 18260539000823294814
23557571 272 18261968404562402359
23559900 14 18336821984061574034
2748010 2 18338809935428812367
3060560 45 18202284680767610580
495365 180 17773854480960974121
5104073 3 18335138687214411369
58051976 378 18340484474320558220
633830 44 18051683353330370421
81228 2 18117013099720147553
9709674 26 18268994193796444799
9925002 15 17333084733719507052

> <PUBCHEM_SHAPE_MULTIPOLES>
378.81
8.18
2.86
1.11
2
0.48
-0.32
-1.36
0.61
-0.82
-0.68
-0.33
0.69
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.475

> <PUBCHEM_SHAPE_VOLUME>
206.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$