51361301
  -OEChem-04262409213D

 35 38  0     0  0  0  0  0  0999 V2000
   -4.9697   -2.5642   -0.6431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1748   -1.9176   -0.2492 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    1.8294   -0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.0004   -0.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    2.0020    0.6240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    0.3038   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.5865   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    1.5349    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    1.0672    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -1.3772   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -1.1281   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.2750   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486    0.9757    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   -1.2049   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.2944   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -2.1843    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -0.1117    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    3.5067    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -2.0185    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -2.9086    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    3.8394    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -2.8256    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029    2.7871   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    0.0186   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -1.3025   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -1.9144   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.7857    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580   -0.6703   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -2.2718    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116   -0.1840    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    4.1011    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -3.5387    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    4.7338    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -3.3961    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    2.5777   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  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 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361301

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
35
63
41
48
59
45
66
64
27
8
47
40
43
37
31
53
16
42
7
17
65
9
32
58
3
28
34
18
50
30
60
25
69
29
54
20
57
11
56
23
38
71
5
51
15
19
52
46
62
1
6
12
55
33
4
61
13
49
67
36
44
70
10
39
68
72
26
14
24
22
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.14
10 -0.14
11 -0.18
12 0.14
13 -0.11
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 -0.01
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.28
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.33
5 -0.57
6 -0.33
7 0.32
8 0.23
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
3 4 5 9 cation
5 3 12 18 21 23 rings
5 4 5 6 8 9 rings
6 10 15 16 19 20 22 rings
6 4 9 11 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
030FB61500000002

> <PUBCHEM_MMFF94_ENERGY>
39.8303

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17905882931576865469
107951 10 17833570250878658956
10906281 52 17694505845173834165
1100329 8 18411143515174352019
11578080 2 17968084305604197165
11963148 33 17762048144557619695
12156800 1 11279833126531132424
12553582 1 18266175024386762035
12592029 89 18195810888756408321
12788726 201 17830463782231327138
13004483 165 17685487650633192003
13083527 12 18338781399496922319
13140716 1 18340499910897087883
13533116 47 18338797939996572251
13540713 5 18130511929129479849
138480 1 18410856542871695360
14081887 123 17906156366316749850
14466204 15 17762626084384410097
14787075 74 18260839172346773406
14844126 61 17540806201158087554
14955137 171 18060143111425721158
15375462 189 18189063005576737531
15475509 35 17679051307881838907
15927050 60 17980202203885018294
17980427 23 17774433864045020389
20028762 73 16757760923705949847
20567600 347 18047185538342893659
20600515 1 17915187810144996213
20691752 17 18113621213500841525
20905425 154 18272377489806754789
21033648 29 16772094844463963779
21421861 104 18341348742300317409
21650355 55 17977658706544742179
23366157 5 18334299807192663253
23419403 2 18042103410973891573
23559900 14 18340194233500258211
23622692 118 18272081713226946647
25147074 1 18059859493814035557
34934 24 18048036263990048673
352729 6 17472988779239233717
3759504 43 17687184609450408524
43471831 8 18195525024433923105
4409770 3 17541092069823161516
5104073 3 18269293373556576651
5312544 6 18194680603571781860
6138700 20 18341059605334442500
7097593 13 18338239237264289563
7364860 26 18413111683848151101
81228 2 17478893783787833493
90316 7 17907016175318601889

> <PUBCHEM_SHAPE_MULTIPOLES>
461.24
8.55
4.76
1.03
4.99
2.92
-0.05
-5.95
0.06
-4.65
-0.97
-0.1
-0.4
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.15

> <PUBCHEM_SHAPE_VOLUME>
252.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$