54841
  -OEChem-04232422533D

 40 41  0     1  0  0  0  0  0999 V2000
   -0.7732   -0.0006   -0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    3.3471    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    0.2985    0.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9347    1.6516   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -0.8540   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    2.0518    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -0.1129   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -1.5731   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.1691    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444    0.7281   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -2.6370   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -2.2329    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.0819    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -2.9669   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    3.7615    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    0.5993    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    1.7713   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188   -1.2107    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -0.3702    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.3992    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    2.4203   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    1.6158   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    1.3147    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    2.0908    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -1.3276   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -0.6084    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    4.0465    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -3.2064   -2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -2.4905    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -1.7538    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -3.7948   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    4.7297    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    3.0481    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    3.8728    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149    1.2472   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    2.5781   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064    1.3398   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    2.2118   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655   -1.9673    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377   -0.4709    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54841

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
54
50
46
55
35
36
49
44
40
34
28
32
52
24
56
48
17
18
51
41
43
25
20
16
37
13
42
33
45
22
21
39
6
47
19
31
53
11
10
27
26
38
57
4
14
9
12
29
8
15
30
7
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.27
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.9
25 0.15
26 0.15
27 0.36
28 0.15
29 0.15
3 0.42
30 0.15
31 0.15
35 0.15
39 0.15
40 0.15
5 -0.14
6 0.27
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
6 5 8 9 11 12 14 rings
6 7 10 13 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0000D63900000001

> <PUBCHEM_MMFF94_ENERGY>
53.9847

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16806427133911772652
121448 382 11172492315478219864
12363563 72 18124037831864701479
12707595 3 18337678490323623231
12788726 201 17399793796478349546
12839892 36 17975410540125748595
13681431 1 18272090435936207448
14022347 108 17834118545854707966
14178342 30 17829625190151717067
14223421 5 18334577988055687993
15295992 7 18190750739362839033
16752209 62 17240760619842668475
17804303 29 18041851593231675123
1813 80 17415861106034776670
18785283 64 18335421322338732168
18915476 22 18411978087444245213
19049666 15 18187923928936882701
20369508 70 18261671467972841171
20600515 1 17755856416702397804
20645477 70 18410846660320629279
21524375 3 17908703178527726500
21731228 192 17977948213300531712
22182313 1 17895187814570016613
23175994 123 18196094330965206039
23419403 2 17897700138330607780
23557571 272 17385722508822621061
23559900 14 18337387149959637787
2748010 2 18113897156902495133
3729539 64 18196400150581572076
5104073 3 18335997419582309617
6049 1 18114467777651786661
6138700 20 18410865365499302364
621550 34 18264211477424704037
633830 44 17845104045801445372
6669772 16 18127983099651601404
7364860 26 18412548721152044796
81228 2 17550387332861232688
81539 233 18265618856350095052
9709674 26 18334855017989303491
9841814 1 18335425608315082906
9862522 239 18048575304124686560

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
7.85
3.95
1.34
5.94
3.01
0.15
0.54
-1.72
-7.22
-0.23
0.36
-0.28
1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.891

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$