70696499
  -OEChem-04192414173D

 39 41  0     1  0  0  0  0  0999 V2000
    0.4653    2.3936    0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    1.6391   -1.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    1.5450    0.8688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    3.2015   -1.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    1.8395   -0.8802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9599    0.9261   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -0.4450   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -1.2322    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    1.9854   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    1.7238   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -1.0499   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -0.6105    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -2.6153    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    0.4475   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    0.7601    1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -2.4250   -1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -3.2060   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.2589    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -0.5496   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.9271    1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -1.7355   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.9243    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    1.4911   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    2.5623   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906    1.9597   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    1.3012   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -0.4986   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   -1.1759    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -3.2447    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    3.1585   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    3.7524   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    1.2782    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103   -2.8883   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -4.2770   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    1.0278    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329   -0.4154   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -1.0739    2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -2.5123   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   -2.8477    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70696499

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.44
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.16
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.73
20 -0.15
21 -0.15
22 -0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.36
31 0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.99
5 0.47
6 0.17
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 14 18 19 20 21 22 rings
6 3 6 7 8 12 15 rings
6 7 8 11 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0436BE3300000001

> <PUBCHEM_MMFF94_ENERGY>
57.4917

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.623

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17170961327792879593
11370993 144 17489583416770259682
11552529 35 17632005468265553150
11578080 2 18122602089144631829
11725454 13 15265964073145935049
12156800 1 14036228289425534390
12403259 327 17275390918831240809
12422481 6 18194990477642309673
12553582 1 18335700610865554126
12596599 1 18410009965920491778
12633257 1 17632007572973497866
13122387 1 18336540624996869370
13726171 33 18050321131411860284
15375462 189 18337116773257839928
15403338 16 17170391797902192611
15537594 2 18189353388362729074
16110190 28 18341054017550250482
17349148 13 18059576944784479479
17809404 112 17826474951751420786
1813 80 17458915932373116333
18981168 100 10230646308508066456
20291156 8 18334295374991706646
20442098 301 18410009944740644836
212916 134 17560254522239682465
21731516 1 18335413625308697944
2255824 54 17543352017184519524
23559900 14 17344939435998897724
23728640 28 18192975050710193721
339767 52 18265601242662807954
6786 2 15652656647277531237
7064713 232 18059586749846676027
7097593 13 18269281333708450581
90316 7 18409732876268589221

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
8.14
3.53
1.61
6.25
0.09
-0.32
3.88
-2.87
-1.63
1.04
-0.02
0.2
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.89

> <PUBCHEM_SHAPE_VOLUME>
234.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$