67603248
  -OEChem-04262401553D

 39 41  0     1  0  0  0  0  0999 V2000
    3.8184   -3.4516   -0.2413 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -2.4738    0.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -1.1552   -0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    1.9150    2.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    2.8450    0.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    2.7927   -0.7190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    0.9573    1.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2573    1.5627    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.8335    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.2450    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    1.5121   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -0.5054    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -1.1777    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.8151   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -0.5165   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -1.1195    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    0.9611   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    3.3894   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -1.7683   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    0.3125   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -1.0523   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -3.0748    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -1.8466   -1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    0.2290    1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -1.0058    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389    1.3172   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    1.4175    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    2.2908    2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -1.6794    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425    2.0260   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251    4.4208   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    0.8703   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -1.5444   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041   -3.1399    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -2.5777    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -4.1029    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371   -2.3086   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897   -2.6335   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -1.1489   -2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  2  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  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
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67603248

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 -0.14
11 0.31
12 -0.15
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 0.47
19 0.18
2 -0.36
20 -0.15
21 -0.15
22 0.28
23 0.28
25 0.15
26 0.15
27 0.36
28 0.36
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.99
5 -0.62
6 -0.62
7 0.56
8 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
3 5 6 18 cation
6 10 16 17 19 20 21 rings
6 5 6 8 9 11 18 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
04078B3000000001

> <PUBCHEM_MMFF94_ENERGY>
86.9607

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18198599152252011359
10764073 3 16824798727486894753
10906281 52 18045773748412964465
11582403 64 15894661475897496904
12363563 72 17559956528786862014
12553582 1 18335427914564639331
12788726 201 18337114445074069425
12892183 10 12966585114071535278
13533116 47 17844531222334810931
13631057 29 18343028753402664278
14022347 108 18113891698004551257
14251740 79 18049453543364007874
14790565 3 17977391538516564373
14866123 147 17982173318937686841
14931854 50 18261679160206911126
15163728 17 15431143662206284495
15342168 16 11169910572235557191
15475509 8 18411704266916849285
15635459 17 18340763861721597514
16752209 62 18114449090169940897
16945 1 18189043360728635289
17357779 13 18340766039370152471
19591789 44 18120937209738914041
20775438 99 17838588382987778391
20871999 31 18334581239156202549
21285901 2 18117254030353102149
22393880 68 18193574281096435894
23557571 272 18410847776959800944
23559900 14 18410007724517210128
26353 1 17822570615899703789
2748010 2 17685491353148325569
4280585 95 18262233430373804884
4463277 69 17917139615499657237
463206 1 18342455941313781591
474 4 10737275849128661959
484985 159 16913434830884211950
81228 2 18408599271175022305
9709674 26 18409452457964713366

> <PUBCHEM_SHAPE_MULTIPOLES>
448.52
8.06
3.94
1.47
0.89
0.2
-0.1
5.89
4.13
-0.39
-0.41
0.34
0.18
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.417

> <PUBCHEM_SHAPE_VOLUME>
248.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$