67479861
  -OEChem-05012417393D

 38 39  0     1  0  0  0  0  0999 V2000
   -3.0073   -2.4626    0.1596 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -1.6300    0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    1.1334    1.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.3255   -0.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    0.0802    0.7622 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3345    1.0800   -1.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -0.0127   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -1.3683    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    1.1321    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -1.4551   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    1.0011   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    0.2529    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -0.0029    2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -0.5562   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.8401   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    1.5498    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    0.6451    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.6361   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    1.7539   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239    0.6609   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    0.0683   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -2.1865   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.5496    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.1568    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    2.0962   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.4276   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -2.4030   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    1.8025   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    1.1150   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.1573    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.8310    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    0.9234    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    2.4105    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -1.4769   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    2.7638   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3250    0.8199   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    0.6121   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381    1.8953   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67479861

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
22
15
4
69
58
46
71
37
49
35
38
66
21
68
32
13
9
24
42
63
27
10
16
20
45
74
65
17
12
62
36
73
53
72
39
60
44
48
31
2
6
59
43
76
33
19
23
3
67
50
41
18
64
25
55
77
34
52
54
40
28
75
7
29
14
61
26
57
47
5
8
51
11
30
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.3
11 0.3
12 0.1
13 0.37
14 0.63
15 0.18
16 -0.15
17 0.63
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.37
38 0.37
4 -0.66
5 -0.84
6 -0.8
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 cation
1 6 donor
6 12 15 16 18 19 20 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0405A93500000001

> <PUBCHEM_MMFF94_ENERGY>
63.9583

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18259985959660164229
10366900 7 16845856788809423546
11128504 68 15339116866474647392
11315181 36 17632298973250182392
11370993 70 18412261723016580039
11401426 45 18334856121310465493
117890 112 18113054935053481900
12236239 1 17775846800578412509
12403259 415 18200595911926409464
12596602 18 16081374080763370904
12670546 56 16588015801874326812
128620 24 16917071048775264741
13533116 47 18059294266995710718
13583140 156 18130502041202102522
14251764 38 18409450318633871161
14528608 73 18343865528521372660
15196674 1 18410856542502365406
15375358 24 18186809066948083466
15463212 79 18113610188795085819
15788980 27 18186804668653743371
17349148 13 17632584842047086472
17834072 14 18413390929710220970
17834072 33 18131064935262978860
18222031 100 13829838106965991289
19489759 90 18334292076093014993
200 152 17703789219620487073
20645477 56 18408324376478202441
20645477 70 18339925905513698166
2297311 6 9151174298492954459
23402539 116 17385438834627280909
23402655 69 18340768157063472453
23557571 272 18272660034256637389
23559900 14 18341895160908889178
300161 21 18407754846196786988
3004659 81 18334576798814243414
34797466 226 17203331147445743284
34934 24 18335698321526847755
351380 180 18259983773173787429
3545911 37 18412267233353625429
4214541 1 18409730655796792877
5104073 3 18411702054064518203
5283173 99 18338513036976823225
542803 24 17822012012220634868
59755656 520 16370724834216188859
633830 44 17095529504225372634
9709674 26 18342746195662133063
9971528 1 17894915101178695388

> <PUBCHEM_SHAPE_MULTIPOLES>
386.78
12.07
1.9
1.11
5.21
0.59
-0.54
-2.65
2.27
-0.88
0.13
0.03
-0.1
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.857

> <PUBCHEM_SHAPE_VOLUME>
221.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$