70193038
  -OEChem-04182422223D

 39 41  0     0  0  0  0  0  0999 V2000
    5.0364    2.5783    0.0049 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029    2.7159   -0.3912 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    2.2918    1.6164 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5634    0.6419   -0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    2.5430   -0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -2.3230    0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -0.7127   -0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -2.9814    0.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3400    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -0.3897   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -0.9910    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    0.9065   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -1.5716   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431    0.3118   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    1.2613   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.9908    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533   -2.6240    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    0.5392    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   -0.2054    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -2.1933   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458   -0.0825   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -1.4488   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.9998    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -0.3944    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224    3.4592    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712   -1.7792    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678    1.6633   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -3.3214    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -3.4262    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    0.3022    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -3.2570   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    0.4792   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055   -1.9330   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588   -1.2016   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3679   -0.7606    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4962    0.0452    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161    4.4339   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    3.5643    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851    3.1284    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70193038

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
35
21
25
10
8
17
31
27
23
15
5
9
16
33
12
14
1
28
26
30
7
13
19
29
6
24
20
32
34
22
18
11
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.34
10 0.31
11 -0.15
12 -0.15
13 0.1
14 0.08
15 0.08
16 0.72
17 0.16
18 -0.14
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 1.16
24 0.28
25 0.28
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.36
5 -0.36
6 -0.6
7 -0.62
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
042F0F8E00000002

> <PUBCHEM_MMFF94_ENERGY>
93.9063

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

> <PUBCHEM_SHAPE_FINGERPRINT>
11595378 159 16660633029844793268
12173636 292 18408881871216854047
12390115 104 18196384619594362649
12403259 415 18260263019442078517
12925494 130 18194116318638684969
13402501 40 18409166597852644060
13533116 47 18273496779605798349
14251764 38 18413111640888117116
14466204 15 18119801414137711834
14528608 73 18411134732214417991
14787075 74 18341607131970268867
14790565 3 18340209566807935033
14848178 96 18337102367694916620
15196674 1 18337954592327804014
1768 85 18270406117235052737
17844677 252 18341338790444204853
18608769 82 18264214766889767490
21033648 29 17749097868781360549
21065198 57 18409731768299343662
21133410 127 17969498397643580692
21279426 13 18195811756677230478
21315763 129 18339923710183919143
21315764 268 18333726892735332055
21864079 5 18408875235460369186
221357 26 18343022159952579396
22224240 67 10881982622501941598
23227448 37 18339641243122679727
23559900 14 18412826906569038966
245318 6 17027137845353742516
2747138 104 18114761394996883251
335352 9 18410294705789726702
350125 39 18337114475724402765
3680242 22 18118682124169518826
46194498 28 18059583464144174758
495365 180 17917985105835074250
5104073 3 18043252336448379827
53794403 172 18188779486222247676
7808743 9 18192147329393361096
9709674 26 18338237179954264990

> <PUBCHEM_SHAPE_MULTIPOLES>
465.99
13.23
3.69
0.79
2.77
1.7
-0.08
4.71
1.04
-0.68
-0.51
-0.35
0.16
1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.418

> <PUBCHEM_SHAPE_VOLUME>
254.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$