69309617
  -OEChem-04252410293D

 38 40  0     1  0  0  0  0  0999 V2000
    5.3508   -2.0040    0.7194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    0.0616   -0.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    3.4244    0.4740 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    0.5476    1.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    1.3216   -0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -0.2503    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -0.4282   -1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665   -1.7574    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -1.9413   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261   -2.3406    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    1.5013   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    1.9632    0.5763 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1490    1.2879    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    0.0717    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    0.5686   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -0.7263    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    0.2611   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -1.0225    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218   -0.5385   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    0.2583    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699    0.0823    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -0.2123   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    0.0768   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -2.2543    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -1.9609    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   -2.2750   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880   -2.4510   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593   -1.9723    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718   -3.4320    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901    1.7484   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    2.0640   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    1.7599    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    3.8531    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    3.7631    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    0.3778    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -1.0949    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    0.6323   -2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.7775   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69309617

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
78
76
97
39
91
90
48
64
69
41
55
99
40
65
100
49
79
43
72
70
68
96
38
95
60
11
50
33
84
94
98
59
26
88
61
86
25
58
82
4
13
51
54
89
31
83
80
52
62
35
81
57
28
56
85
6
77
45
20
47
30
53
22
24
2
87
92
37
9
71
23
7
73
3
75
27
42
44
66
74
93
17
15
18
5
14
34
67
21
10
46
36
12
16
32
8
63
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
11 0.27
12 0.45
13 0.01
14 -0.15
15 0.23
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.81
3 -0.99
33 0.36
34 0.36
35 0.27
36 0.15
37 0.15
38 0.15
4 0.03
5 -0.57
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 cation
1 3 cation
1 3 donor
1 4 donor
3 4 5 13 cation
5 4 5 13 14 15 rings
6 14 15 16 17 18 19 rings
6 2 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042194B100000001

> <PUBCHEM_MMFF94_ENERGY>
17.5295

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.706

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18341892987111956015
11370993 144 16056331513555022014
11543360 7 16443345424629297055
11578080 2 18187907504560859804
12363563 72 18341893038946969327
12553582 1 18411989091319210547
12596599 1 17702955858495039447
12596602 18 12967121718548026015
12633257 1 16271922774261212679
12707595 3 18338515373649379325
12714826 92 18130516240374896401
12892183 10 14045748135786477519
13533116 47 17766001980445344771
13544653 18 18412258471404258576
13583140 156 17630025089315989448
13994607 96 10809347732844894331
14123260 362 8214145148789634767
14576447 43 18186810205446914694
14739800 52 8645618723572969806
14848178 5 18261662697855559090
14957384 54 10519707748120647782
15188451 53 16845001429546827103
15209294 21 11527935743384610234
15239191 94 18341336685957981895
15342168 16 8862402932867231819
16752209 62 18334845100688225547
17349148 13 17531247236661656400
17834072 32 9223234052599297435
1813 80 18200605803336143285
18186145 218 15357702976560018976
18915474 69 18186804690387192134
18927931 339 18271244924379544742
193927 3 18410018736264763438
200 152 17749111041788922016
20291156 8 18410015476500175589
20361792 2 18270682090511526973
20621476 91 17987497334538853474
20645477 70 17980750860387595831
21452121 199 18339639056942231704
21634736 98 18188779464778390068
21713013 43 17095522967554420475
21731516 1 18341334504325546581
22646028 28 18410856589889436887
23402539 116 17459191777333165826
235170 7 15864068814510367811
23557571 272 17986949648989009360
23559900 14 18339065022142378408
23598288 3 18116451257931845593
27216 239 10807935994432635543
4028521 119 12685087103330120175
463206 1 18336823208012098987
474 4 8790348611435790079
559249 180 18117554029233479573
59027123 10 16805324362124276318
602551 16 18131632266595056774
633830 44 15792309081060309436
76465 3 18412259553762462322
7970288 3 18338516442928574307

> <PUBCHEM_SHAPE_MULTIPOLES>
372.96
9.82
2.66
1.42
4.37
0.91
-0.24
-8.61
-0.27
-2.02
0.45
-0.02
-0.26
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.771

> <PUBCHEM_SHAPE_VOLUME>
212.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$