66767376
  -OEChem-04192414023D

 42 42  0     1  0  0  0  0  0999 V2000
   -1.7441   -4.8280   -0.0147 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    0.6158    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327    0.9569    0.1872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4286    1.1413   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.8603   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    2.3535    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    0.4047    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -0.5055    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    3.6398    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    2.5610   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -1.3094   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -1.0385    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    2.2101   -1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755   -0.2945   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    0.4335    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -2.6463   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -2.3754    1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -3.1794    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    1.2548    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    0.8551   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    2.2149   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    1.5908    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    0.8282    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -0.6641    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    3.9601    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    3.4956    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    4.4575    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    1.6685   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    2.7563    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    3.4144   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -0.9274   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -0.4299    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    2.8636   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.8540   -2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -0.1277   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034   -1.3473   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860   -0.1219   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    1.1583    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    0.6116    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -0.5749    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730   -3.2598   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439   -2.7778    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  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 13  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 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  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 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 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>
66767376

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
61
21
53
44
70
71
18
76
29
12
59
68
57
46
63
74
41
72
64
67
23
10
26
39
9
34
51
11
79
62
31
40
49
43
35
77
50
52
30
33
78
27
16
5
25
65
54
7
19
45
13
15
8
69
48
4
66
36
14
38
58
22
60
2
73
42
56
6
32
20
55
28
75
37
47
17
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
11 -0.15
12 -0.15
13 -0.3
14 0.27
15 0.27
16 -0.15
17 -0.15
18 0.18
2 -0.81
3 0.28
31 0.15
32 0.15
33 0.15
34 0.15
41 0.15
42 0.15
5 -0.28
6 0.14
7 0.27
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 cation
3 6 9 10 hydrophobe
4 3 4 5 6 hydrophobe
6 8 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03FACA1000000001

> <PUBCHEM_MMFF94_ENERGY>
41

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.652

> <PUBCHEM_SHAPE_FINGERPRINT>
11322862 65 18337961090802928510
11357001 24 18336826493502850466
12553582 1 17905900523673485630
12643181 29 18195532494506132038
12788726 201 18190187960695997530
13004483 165 18050838107538933314
13052359 8 18409160022088746181
13140716 1 18122903389494208290
136203 1 18338795718712185096
13681431 1 17324070920020074216
14178000 15 17546446039000230755
14863182 85 18120118129579542157
15042514 8 18338237175411358507
15309172 13 18191023404702424280
1813 80 17835531787906596662
20559304 39 17044025355854913595
21524375 3 18191862327810624504
21665056 4 18338515223368059878
22907989 373 18339094790296761884
22956985 138 17392478788663771299
23419403 2 17196901061749206855
23557571 272 18270678787924542224
23559900 14 18270964541242048158
23598288 3 18115324378698106068
23598291 2 16972836346112133563
23728640 28 18337096900560089450
257057 1 17906453581952896169
2748010 2 17975446562443760139
3091708 16 8911769904714415104
43471831 8 18051692140063200865
458136 41 17834133947491568857
474229 33 18409166576531074089
5845 1 10507705479033550432
59755656 520 18267858402938634988
6138700 20 17476082328846589022
633830 44 17843114801776008732
6992083 37 17981630438981818195
7364860 26 17475232405909457153
81228 2 18263072365897772168
81539 233 17974283218822464901
90316 7 18196664109753162714

> <PUBCHEM_SHAPE_MULTIPOLES>
367.32
5.7
5.54
1.3
10.1
3.49
0.16
-1.39
-0.92
-7.71
-0.16
0.09
-0.3
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.125

> <PUBCHEM_SHAPE_VOLUME>
222.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$