44629928
  -OEChem-04232406403D

 34 37  0     1  0  0  0  0  0999 V2000
    4.5649    0.0865   -0.6108 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.9243    0.1303    1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -0.8857   -0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    0.7123    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -1.4954   -1.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.3436   -1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -0.5827   -0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.0966    0.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    1.8554   -0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -1.5857    0.4794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310   -0.6526   -0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791    1.6397   -0.8915 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -0.3771   -0.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2428   -0.0750    1.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9087   -1.3516   -0.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0368   -0.7153    0.9375 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1945    1.0892    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -0.3474    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    1.4251    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    0.7581   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    0.5732   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -1.6414    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.5056   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -0.9488    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -2.3410    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -1.4764    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    1.9936    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    1.3336    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -1.8018   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    2.0274    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    1.9743   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -2.6091    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739    2.5556   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597    1.4802   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 31  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  2  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44629928

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.57
11 -0.62
12 -0.9
13 0.28
14 0.28
15 0.28
16 0.54
17 0.28
18 0.11
19 0.04
2 -0.56
20 0.23
21 0.41
22 0.47
29 0.4
3 -0.55
30 0.15
31 0.5
32 0.15
33 0.4
34 0.4
4 -0.55
5 -0.68
6 -0.77
7 -0.7
8 0.05
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 12 donor
1 2 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 10 11 22 cation
3 11 12 21 cation
3 8 9 19 cation
5 2 13 14 15 16 rings
5 8 9 18 19 20 rings
6 1 3 4 13 14 17 rings
6 10 11 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02A8FFA800000001

> <PUBCHEM_MMFF94_ENERGY>
40.7619

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.316

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988354893531178273
10498660 4 18335698330053654257
11089746 13 16805324422797169588
12011746 2 18201996621336840565
12236239 1 17022618671868325067
12390115 104 18198343945337500065
12403259 415 18272931652457243312
13533116 47 16009019567209424888
13631057 29 15792591818815330947
13760787 5 16200432493831408362
14350574 20 17632582660456914106
14420673 8 10807121212998126372
14528608 73 17603305989934565476
14739800 52 17823971437254233672
15183329 4 18041851610844171654
15375358 24 18341884178772244459
16988056 13 14800342549423814781
17844677 252 17418097628391418041
18186145 218 17346881160969972554
200 152 16702302343110410323
20645477 70 17203888535284309870
20871999 31 18334853935800008679
21267235 1 18335425712080054499
221357 26 17703786985816000568
23227448 37 18055909046650044124
23402539 116 18259983781716151790
23557571 272 18410018740817823271
23559900 14 18337387132690441938
2838139 119 17823992332243515228
296302 2 15863787296641428387
3060560 45 17775558733048396540
3472631 163 17967812709257858757
34797466 226 18341061812166618620
351380 180 18186805785851714196
3545911 37 18335703819200855807
465052 167 14189001345833632685
474 4 16588314929177017844
4990 188 17060341825043215324
5104073 3 18337669724685464267
5281201 14 17847063289812369232
542803 24 17167860859293962489
633830 44 17531249482629046662
7495541 125 18131353033590956186

> <PUBCHEM_SHAPE_MULTIPOLES>
396.48
11.56
1.63
1.26
1.25
0.09
0.11
1.38
-3.29
-1.25
-0.22
1.28
0.12
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.356

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$