69911045
  -OEChem-04272400133D

 56 56  0     0  0  0  0  0  0999 V2000
    2.4078    2.0921    0.3560 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.5874   -0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    2.7578   -0.7205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    0.8868    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   -0.0585    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    0.5345    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    0.2726   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    1.4627    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500   -0.6954    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    1.2017    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4164   -0.3901   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    1.7483   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5204   -1.3421    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    0.3906   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    3.4046    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -1.9026   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -2.9235    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8576   -0.9881   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158    3.7934    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -4.3209   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2931   -5.3365    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    1.9206    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    0.8299   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243    0.0113    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -1.0935    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    0.6140    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -0.5047    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403    0.2226   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434    1.2998    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    2.5070    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    1.3457   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -1.7200   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397   -0.6621    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    1.3996    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    0.1655    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314   -0.4363   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6999    0.6396   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6149   -1.2996    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2559   -2.3725   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    0.0642   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    0.4408   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    3.9291    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   -1.8783   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -2.2205   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -0.2928    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -2.9478    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -2.6239    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8036   -1.0505   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1641    0.0270   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6334   -1.6802   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    4.7663    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   -4.6394   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   -4.3018   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -5.4033    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425   -6.3281    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009   -5.0645    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 45  1  0  0  0  0
  3 12  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69911045

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.05
10 0.26
12 0.01
14 0.45
15 -0.3
16 0.27
19 0.08
2 -0.9
3 -0.57
42 0.15
45 0.36
51 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 2 cation
1 2 donor
1 21 hydrophobe
3 1 3 12 cation
5 1 3 12 15 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
042AC20500000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0158

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18410291411829566991
10411042 1 18194683670927803082
11103572 155 18340768265150701495
11135609 149 18265593447376469500
11463208 1 18189347913098508195
11607047 191 17271990259324494664
12107183 9 18055086358439160809
125118 31 10809605023435741863
13533116 47 18412828005885507585
13955234 65 18270962457360646328
14344974 204 17546442281411723610
14919807 6 17750504085036425279
15152005 1 18053947242792198702
15183329 4 17489035959085485313
20165401 70 18342734118383291503
20645477 70 18409449198005570400
20721686 124 18263082283789778208
20771845 140 16487254357603673135
21344244 78 18201710731271354984
21360442 33 18408321068942389259
23523788 1 18050535514973492258
2835820 82 18410575042415916027
3014965 18 18411981360763050245
34797466 226 17313103107440454077
397830 11 10591754420874445901
4073 2 18122908891727077041
59682541 52 18408324397747076865
6025842 7 18339646745529764564
70251023 43 18336828598084694648
7970288 3 18122344575959140706

> <PUBCHEM_SHAPE_MULTIPOLES>
417.23
23.93
5.83
0.87
73.85
5.59
-0.03
21.22
-3.49
-19.61
0.88
-0.42
-0.01
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.001

> <PUBCHEM_SHAPE_VOLUME>
257.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$