1142596
  -OEChem-04182407153D

 71 74  0     1  0  0  0  0  0999 V2000
    5.3732   -1.0152    0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    2.0947   -0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4536   -1.8354   -1.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784   -0.3362   -0.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    1.0324    0.5128 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -2.0187    0.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    0.9182    1.5729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    0.2311    0.8266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    1.9362    2.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    1.9333    2.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    1.6833   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    3.2001   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    1.3078   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060    3.9187   -1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.0282   -2.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -3.1744   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.5401   -2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -3.7275   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -4.3507    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    0.1061    1.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6722   -4.5845   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820   -5.0191    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.0225    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    1.3071    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    0.8140    2.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    0.5772    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    0.9038    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    0.5828    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -0.4815   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    1.3352    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327   -0.7940   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3124    1.0231    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493   -0.0416   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2638   -2.5536   -2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7677    0.4814   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    1.3606   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    3.6195   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    3.4463    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    0.2247   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    1.5451   -2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -2.8932   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6645   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190    5.0029   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    1.7886   -3.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288    1.6643   -2.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    3.9231   -2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    4.0190   -3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -2.9495   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -4.3662   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182   -4.0591    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -5.0594   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -0.3326    2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -3.9970    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -5.4424   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -6.1082    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -4.6879    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -1.9605    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    0.1249    2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    1.6637    2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389    1.1880    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    0.8421    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -0.5045    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -1.0440   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9829    2.1705    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1345    1.6502    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348   -1.9194   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403   -3.0490   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -3.3452   -2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9440    0.3930    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6387    1.5217   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6661    0.1057   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 24  2  0  0  0  0
  3 31  1  0  0  0  0
  3 34  1  0  0  0  0
  4 33  1  0  0  0  0
  4 35  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 24 26  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 63  1  0  0  0  0
 30 32  2  0  0  0  0
 30 64  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1142596

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.23
11 0.3
16 0.3
2 -0.57
20 0.36
23 0.57
24 0.57
26 0.32
27 0.46
28 0.05
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 -0.15
33 0.08
34 0.28
35 0.28
4 -0.36
5 -0.66
57 0.37
6 -0.73
63 0.15
64 0.15
65 0.15
7 0.58
8 -0.71
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 8 10 27 cation
5 16 18 19 21 22 rings
5 7 8 9 10 27 rings
6 11 12 13 14 15 17 rings
6 28 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00116F4400000001

> <PUBCHEM_MMFF94_ENERGY>
92.1466

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18336817607933316845
10622 236 18125438618542515195
10677351 27 18129962155861909943
10940486 97 17693393143917373696
11017883 126 18335412444420032375
11069576 57 18411422782859470086
11135609 149 17827339013267177562
11796584 16 17346881152464492505
13533116 47 18272931574942077923
1361 2 18410856543014211594
14068700 675 18127975192411236834
14092694 8 17969201469425856567
15001296 14 18201710743782047471
15183329 4 18202569501540123169
15250474 111 18273495667673323483
15264996 154 18130796611751494999
15448158 6 17625820462347373310
15484559 13 18339368564913834764
15705408 1 18048064912171117468
15799311 1 18131637794376066539
16992828 155 10990294885124487998
18365409 1 18199463441489944950
21033648 29 14562807802443481233
21223535 225 17241596248274149117
21304303 282 17688314908342245636
22121540 332 16370996448021730964
23522609 53 17986700146086766313
25222932 49 17345734408743615700
3004659 81 18412821365523021059
3044373 193 17095529521647880653
3103668 31 17400938882268282634
34797466 226 17749389274318720313
3534868 343 18411147913163750152
4093350 32 18040716982835816165
46194498 28 18040153993916296772
463206 1 18201993361278022923
474144 1 18271812284916421095
5223283 242 17608641722564958797
5326457 24 18342736287161459755
54076057 255 9150885144246932370
59682541 52 18333452023882851349
9831354 38 18269856271354075854

> <PUBCHEM_SHAPE_MULTIPOLES>
666.92
18.32
5.77
2.28
40.6
6.95
-0.61
-2.55
-5.84
-12.31
-2.08
-1.54
-1.56
-4.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1402.019

> <PUBCHEM_SHAPE_VOLUME>
376

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$