54693383
  -OEChem-04262415423D

 35 37  0     0  0  0  0  0  0999 V2000
   -1.4497    1.2828   -1.7593 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    3.5467   -0.3229 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -1.1554   -2.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -2.7966    1.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -0.8174    1.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    2.0274    3.2559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635    0.1395    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -0.0088   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    1.3128    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    2.0316   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -1.1088   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -2.0386   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755   -1.9260    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    3.0969   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    2.0030   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -0.3025   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.8034   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    1.7075    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510   -0.3283    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -1.3241   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -1.3759    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675   -2.3717   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -2.3976    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -0.6919    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095   -2.9050   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    3.9823   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    2.8263   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    2.2506    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    0.6035   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.9616   -3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    0.4333    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031   -1.3197   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -1.3993    2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022   -3.1674   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178   -3.2139    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693383

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.1
11 0.12
12 -0.14
13 0.62
14 0.37
15 -0.29
16 0.03
17 -0.18
18 0.54
19 -0.15
2 -0.29
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.37
25 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.49
6 -0.56
7 0.06
8 -0.01
9 0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
5 1 7 8 9 10 rings
6 16 19 20 21 22 23 rings
6 5 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
03428E0700000002

> <PUBCHEM_MMFF94_ENERGY>
46.5042

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.592

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16016088099694395156
11552529 35 17702653351279322870
11578080 2 17915726764665625193
12156800 1 14366721753876704192
12363563 72 18334851702084660278
12539773 59 17912355438169376315
12553582 1 18261681372246241678
12596599 1 18267880397423725978
13583140 156 15553586398019438598
13911987 19 17247265575140533188
14251757 17 17677315234086027471
14659021 117 17970893476577569952
14848160 33 18263075672954057486
15475509 35 17693949896528925403
17974551 9 16195110626057358842
20291156 8 18408892827931048908
20775530 9 18410578409310969242
21315759 227 17969218009250350882
21864079 5 11455878175121975210
23598288 3 17987817244924532633
23728640 28 17830454981859479816
238 59 17460044100381315416
3027735 51 18048019784343108535
345986 75 17987254372480703563
392239 28 17416390181871265264
6433294 58 17756995871062640922

> <PUBCHEM_SHAPE_MULTIPOLES>
459.33
8.18
3.93
2.38
7.13
1.52
0.87
-9.19
-0.21
-0.43
0.12
-1.54
0.32
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.374

> <PUBCHEM_SHAPE_VOLUME>
256.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$