58458158
  -OEChem-04192421243D

 42 42  0     1  0  0  0  0  0999 V2000
   -5.5714   -0.7583    0.1037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -1.2887   -0.2030 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.4317   -0.1282    0.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1437   -1.4410   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    1.1228   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079    2.4213    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -0.2886    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -1.4089    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    3.4784   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    2.9827    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -2.2823   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674    0.2963    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -1.0196   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.1041   -1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -1.1931    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543    0.1502    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -1.1660   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -0.5810    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.0264    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344   -1.7190   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -2.2745    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.2102    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -0.6441    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920   -2.3842    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    4.3519    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    3.0835   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    3.8257   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    2.2318    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    3.8480    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    3.3095   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -2.2341   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -3.3047   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -2.0904   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110    0.8671    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -1.4643   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    2.0062   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.1966   -2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822   -2.0386    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -0.2803    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682   -1.0843    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505    0.6116    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -1.7319   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  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
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58458158

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
109
81
98
103
48
111
28
115
96
79
4
65
83
118
56
117
110
31
73
101
113
78
32
14
116
24
58
23
95
94
43
93
62
3
50
105
108
36
45
13
61
25
41
66
88
70
112
100
102
99
69
91
16
71
37
49
38
63
35
76
106
33
84
34
97
8
64
29
77
85
54
22
75
114
86
18
82
12
47
11
27
90
40
20
89
46
7
59
80
42
60
10
72
87
67
44
19
53
39
9
17
30
74
55
26
21
15
52
92
51
57
1
104
68
5
107
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
11 0.27
12 -0.15
13 -0.15
14 -0.3
16 -0.15
17 -0.15
18 0.18
2 -0.81
3 0.28
34 0.15
35 0.15
36 0.15
37 0.15
4 0.27
41 0.15
42 0.15
5 -0.28
6 0.14
7 -0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 cation
3 6 9 10 hydrophobe
6 7 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
037C002E00000002

> <PUBCHEM_MMFF94_ENERGY>
41.2558

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18412263930281285649
12553582 1 18338245868414693974
12644460 14 18339374070523779641
13083527 12 18412819196723097072
13134695 92 18333726944259401093
13140716 1 18263644124945662531
13681431 1 18261403255865384948
13965767 371 17267253227527039113
14022349 108 18339072813313078712
14181834 199 18335699507095862910
16945 1 18195525883427090014
17357779 13 18266159661309629348
17876694 64 18060144202004666601
17980427 23 17203313555396783857
1813 80 18339084791723652934
18222031 100 18412548673823482814
19765921 60 17482556686717041185
20097449 115 18334854987608001888
20559304 39 18272380784167574071
20645476 183 17985833855277007239
20645477 70 18410293661838282367
20711985 327 18411135814403543642
21041028 32 18408318861286702229
21296965 67 18337107865321159424
21524375 3 17624422273791782597
22112679 90 18126032401828718784
2255824 54 18195537110292539740
23419403 2 17970316335857426740
23557571 272 18266456504312528742
23558518 356 17257929828622427964
23559900 14 18202005468600627239
23598291 2 18200333051575070017
305870 269 18122908899716027565
3286 77 18186802500259832863
474 4 18051134997295973313
5104073 3 18337401547497324579
621550 34 18058719214177994018
67856867 119 18199742716920712465
7364860 26 18342180028281873292
7615 1 17988379125815965817
81228 2 17901394389814560624
9971528 1 18272374126747083095
9981440 41 17619621827589251673

> <PUBCHEM_SHAPE_MULTIPOLES>
367.32
8.06
3.13
1.3
6.08
3.21
0.16
-5.35
-1.9
-3.25
0.34
-0.5
-0.14
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.41

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$