68800757
  -OEChem-05112403083D

 70 72  0     0  0  0  0  0  0999 V2000
    0.0168    3.6593   -2.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    6.1906   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -0.5645    0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    0.2500    1.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -2.9234    0.1667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    6.4568    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -2.4872    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -2.1069    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -2.1474   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -2.4019    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051   -2.4957   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -2.1046    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8052   -2.1256   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -0.8341    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -1.3902   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -1.6399    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -1.1374   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -1.4007    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -3.1206    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2251   -2.5013   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -1.1173   -2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1360   -1.6681    2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371   -0.8948   -1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436   -1.1581    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505   -0.9050   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    1.6011    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -2.3905   -3.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -0.3929    3.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    1.9733   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    2.5710    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    3.3154   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    3.9131    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    4.2854    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    5.6919   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -3.5598    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -1.9524    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191   -1.0415   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -2.6535   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098   -2.6946   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -1.0777   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -1.8609    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -3.4633    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730   -3.5693    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620   -1.9649    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7587   -1.0485   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5434   -2.6389   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -4.1568    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3127   -3.5788   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   -1.9810    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237   -2.2268   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -0.9487   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -0.2581   -3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.1944    2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997   -2.3542    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0584    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918   -0.6951   -2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5443   -1.1639    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0786   -0.7160   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -2.5386   -3.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -2.3369   -4.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -3.2725   -2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    0.1100    2.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -0.6283    4.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    0.3139    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641    1.2234   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    2.2949    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    4.6597    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    2.8572   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    6.0648    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    7.4403   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 68  1  0  0  0  0
  2 34  2  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  4 55  1  0  0  0  0
  5 16  2  0  0  0  0
  5 19  1  0  0  0  0
  6 34  1  0  0  0  0
  6 69  1  0  0  0  0
  6 70  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 27  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 28  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  2  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 31  1  0  0  0  0
 29 65  1  0  0  0  0
 30 32  2  0  0  0  0
 30 66  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68800757

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.53
10 0.14
12 -0.14
14 0.41
16 0.62
17 -0.14
18 -0.14
19 0.16
2 -0.57
21 0.14
22 0.14
23 -0.15
24 -0.15
25 -0.15
26 0.1
29 -0.15
3 -0.62
30 -0.15
31 0.08
32 -0.15
33 0.09
34 0.54
4 -0.6
47 0.15
5 -0.62
55 0.4
56 0.15
57 0.15
58 0.15
6 -0.8
65 0.15
66 0.15
67 0.15
68 0.45
69 0.37
70 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 donor
1 2 acceptor
1 20 hydrophobe
1 27 hydrophobe
1 28 hydrophobe
1 4 donor
1 6 donor
3 3 4 14 cation
3 3 5 16 cation
3 7 8 10 hydrophobe
3 9 11 13 hydrophobe
6 15 17 18 23 24 25 rings
6 26 29 30 31 32 33 rings
6 3 5 12 14 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
306

> <PUBCHEM_CONFORMER_ID>
0419D0F500000001

> <PUBCHEM_MMFF94_ENERGY>
98.9584

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.196

> <PUBCHEM_SHAPE_FINGERPRINT>
102385 1 17834116720684401634
11049842 53 17320150027517882620
11297750 10 17535489315367481498
11477941 20 18341609284102416494
11505856 67 17977096856752295484
12788726 201 18262794039586309658
13583140 156 15796744687271413625
13590594 115 18410859824179126929
13726171 33 14925334224010211311
13911987 19 18187365389673177914
14556957 393 18263660493693113070
15081414 286 18337670935876608832
15198563 99 18267305331483841580
15276724 80 18270965618694010978
15347590 135 11242540952013199751
15439362 3 18194114350973399057
21641784 216 18266189344366876830
23576562 1 18339909533135581951
24771750 20 17831024889960068580
283562 15 18190747423421408890
4017518 198 17336163332904641368
4394409 98 17685508937483784612
5080951 261 17485062126204661186
5081480 168 18338219544791953527
57591035 28 18334849477007538020
5969126 39 18270397188414768654

> <PUBCHEM_SHAPE_MULTIPOLES>
668.04
14.71
7.95
2.4
30.55
21.61
-0.72
-22.46
-4.7
6.43
-1.35
-3.43
-0.97
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1405.916

> <PUBCHEM_SHAPE_VOLUME>
375.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$