941651
 OpenBabel05082101313D

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.9348   -2.8025    0.2045 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258   -1.0422   -1.7541 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -4.1928    0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -2.4603   -0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    2.9977   -0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    1.6179   -0.6273 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -1.8072    1.5895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    2.5207   -1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    2.1352    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    2.4282   -1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    2.0435    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    3.0806    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    1.6984   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074    0.1861   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    1.7618    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874    0.6871    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -0.6225   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    0.8679    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -1.4798   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -1.0537    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585    0.1154   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -2.2925   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -2.7199   -1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489    1.7361    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -3.1225   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382    0.2720   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232    1.8795    1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2170    1.1522    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -1.9123    2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -1.6722    2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    3.2190   -2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    1.5320   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    1.1094    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    2.5459    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    2.0515   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    3.4412   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    3.0307    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    1.3795    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    3.7796   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    3.5098    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.2288   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    1.1786    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -0.1060   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335   -0.3841   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -0.1050   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    2.7413    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -0.5254    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -3.3890   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    2.3069    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -4.0875   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4561   -0.2927   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    2.5572    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2865    1.2642    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -2.3314    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -0.9156    3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -2.5579    3.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -1.7690    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683   -2.4456    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -0.6875    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  2  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
941651

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
50
9
31
46
49
47
39
11
41
19
5
15
55
52
28
44
23
51
10
27
54
29
34
48
25
18
6
35
26
24
30
3
2
42
53
21
16
33
14
37
38
13
17
36
20
22
32
56
40
12
8
45
43
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.45
10 0.27
11 0.27
12 0.27
13 0.14
14 0.27
15 -0.29
16 -0.06
17 0.03
18 0.03
19 0.1
2 -0.2
20 -0.15
21 0.1
22 -0.01
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.36
3 -0.65
30 0.36
4 -0.65
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.81
7 -0.85
8 0.27
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
6 17 19 20 22 23 25 rings
6 18 21 24 26 27 28 rings
6 2 16 17 18 19 21 rings
6 5 6 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000E5E5300000032

>  <PUBCHEM_MMFF94_ENERGY>
102.9008

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.646

>  <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 13985511490782041772
10674148 151 18272378581730800244
11007060 377 18055082222216927280
11513181 2 17847059995329971407
12422481 6 18190161426087732648
12644460 14 18335422335702808649
12788726 201 17402049397005762908
13135754 10 16882181530512592931
133893 2 18042100164020735135
13583140 156 17388239170732373511
140371 6 17404583277893560241
14400156 188 17401485348802626647
14790565 3 18271813397692485525
14840074 17 18333734623887890333
14955137 171 18268154162449090491
15001296 14 18411977004991388177
15297060 5 17917710223364280874
15664445 248 17842013103898921607
16120349 306 18267291200651170920
1813 80 18191861219946237907
19319366 153 18113898273662524986
20465049 17 18337405884981438310
20739085 24 18337958874695054237
21421861 104 18335985255475751944
23558518 356 17833549381083901724
23559900 14 17559965324532056607
25147074 1 18343007914121188687
3298306 158 18334860549474839493
338550 245 18338239387377538452
3411729 13 18334867091074041257
3680242 22 18408599245636716122
404807 14 15188305454695556973
437795 51 18042990742658978147
463206 1 18410290354560418688
474 4 18334576866779131974
474144 1 18411134706149000897
513532 50 17346876745933574216
57091435 65 18337671893522427054
6034566 193 17825963781544120292
6287921 2 17986389975520205987

>  <PUBCHEM_SHAPE_MULTIPOLES>
598.4
11.28
4.63
1.82
7.63
1.95
0.61
-7.47
0.61
-4.16
-0.15
-0.71
0.71
-3.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1247.097

>  <PUBCHEM_SHAPE_VOLUME>
341.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
