61702819
  -OEChem-04162411093D

 37 39  0     0  0  0  0  0  0999 V2000
    2.5296    0.7672    1.8820 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    0.6254    1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.1962   -0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -0.4234    0.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -2.1546   -1.6245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -0.6569    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    0.9975    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    0.2036    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    0.5672   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672   -1.4508    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -1.0205    1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -1.1165   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463   -0.0440    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -0.6236   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    0.2905    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    2.3575   -1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -0.1593    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -1.3435   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -0.8769   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234   -1.4622   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    3.3269   -1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    1.1892   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   -2.4059    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -1.6433    2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6510   -1.4954    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937   -0.2745   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    1.3987   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435    2.7522   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517    0.2950    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -1.8045   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -0.9780   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693   -2.0166   -2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529   -2.4243   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -2.9931   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    3.4845   -2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    2.9498   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    4.2924   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  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 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61702819

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.15
11 -0.15
12 0.41
13 0.04
14 0.23
15 0.44
16 0.28
17 -0.15
18 -0.15
19 -0.15
2 -0.15
20 -0.15
22 0.15
23 0.15
24 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.36
34 0.36
4 -0.57
5 -0.99
6 -0.14
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03AD82A300000001

> <PUBCHEM_MMFF94_ENERGY>
55.7442

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18040712511463656780
11640471 11 16154555233961313132
12236239 1 16370723720896486379
12422481 6 13253688418054207236
12553582 1 17967818240932980209
12596602 18 14333124221394890171
12633257 1 15051451682412861615
12788726 201 17604140429060797185
13103583 49 15913059750188755771
13149001 5 17604992714044435451
13544653 18 18060144266560972659
14910302 57 18268427928318110046
15375462 189 15339113537832775730
15475509 8 18335986368568490533
15849732 13 18339375072153596993
15961568 22 18041846233419179556
16752209 62 17531237327602515249
17357779 13 18410848876096420949
1813 80 18336543902203959677
192875 21 16443347559544528452
19862831 5 16732989729853156106
200 152 17060337413864077755
20261772 1 14333405636431248390
20600515 1 18043512001481142401
20645477 70 17917705833891548778
20871999 31 18040711446817955117
212916 134 10519988157976812117
21713013 43 18200878370529420756
22620623 9 18337664214300620453
23402539 116 18186800257838297049
235170 7 18339649941074538758
23557571 272 18408317770402036352
23559900 14 18042123313862870720
2838139 119 13262664950973896407
3268164 11 18114181891295237756
3286 77 17704354389655308432
465052 167 15553880130858906703
5104073 3 16558472968398350050
5895379 119 13194221408690484239
6913067 236 18411410727002490034
81228 2 18188210905724820305
84936 31 17913761996951608409

> <PUBCHEM_SHAPE_MULTIPOLES>
414.32
9.93
2.4
1.89
1.68
2.33
0.09
-6.5
-3.71
-1.58
-1.56
0.49
-0.04
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.939

> <PUBCHEM_SHAPE_VOLUME>
232.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$