69950790
  -OEChem-04232417053D

 75 78  0     0  0  0  0  0  0999 V2000
   -5.9702   -1.4618    1.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    2.0331    0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143   -0.4544    1.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -0.2384    0.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -0.4636   -1.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1378   -0.4397    0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    0.0121   -1.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -2.3705   -1.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -3.7510   -0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529    0.2420   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    0.2493   -1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -0.7595    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    0.5953   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -0.3701    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -0.3179   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    1.6281   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9632   -0.7647    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    1.7415    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    2.7682   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -0.9819   -2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4331   -0.8946    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    2.9950    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    4.0218   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    4.1352    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.1251   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5157   -0.3683   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4510   -2.4268    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6895   -0.3647    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309   -0.1084   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -2.4555   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -1.3595   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155    1.0122   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -1.4736    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    0.9069    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168   -0.3372    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443    2.7145    1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204   -1.7678    1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    0.9066   -2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -0.7578   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -1.7549   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -0.8988    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739    1.6387   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999    0.4797   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -1.1205    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.5884    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    0.3547   -2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -1.2914   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -1.1109   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    0.8895    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    2.7242   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.3061   -2.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -1.9575   -2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1330    0.2730   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    3.0837    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    4.9094   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    5.1109    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5139   -0.6984    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3468   -0.7197   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5184    0.7276   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4611   -2.7987    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1486   -2.8303   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7969   -2.8701    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7162   -0.5872    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5611    0.7234    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0331   -0.8016    2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    1.9947   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4828   -2.4561    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097   -3.9812   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -4.5013   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    3.0598    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    2.0632    2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    3.5846    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4952   -1.6725    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.4156    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374   -2.2034    2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 34  1  0  0  0  0
  2 36  1  0  0  0  0
  3 35  1  0  0  0  0
  3 37  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  5 48  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 53  1  0  0  0  0
  7 25  2  0  0  0  0
  7 29  1  0  0  0  0
  8 25  1  0  0  0  0
  8 30  2  0  0  0  0
  9 30  1  0  0  0  0
  9 68  1  0  0  0  0
  9 69  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  2  0  0  0  0
 19 50  1  0  0  0  0
 20 25  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 24  2  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 66  1  0  0  0  0
 33 35  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  2  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69950790

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 0.14
13 0.3
14 0.3
15 0.27
16 -0.14
17 0.69
18 -0.15
19 -0.15
2 -0.36
20 0.41
21 0.3
22 -0.15
23 -0.15
24 -0.15
25 0.48
29 0.31
3 -0.36
30 0.41
32 -0.15
33 -0.15
34 0.08
35 0.08
36 0.28
37 0.28
4 -0.66
48 0.36
49 0.15
5 -0.9
50 0.15
53 0.37
54 0.15
55 0.15
56 0.15
6 -0.73
66 0.15
67 0.15
68 0.4
69 0.4
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
1 6 donor
1 9 donor
3 7 8 25 cation
3 8 9 30 cation
4 21 26 27 28 hydrophobe
6 16 18 19 22 23 24 rings
6 29 31 32 33 34 35 rings
6 4 10 11 12 13 14 rings
6 7 8 25 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
26

> <PUBCHEM_CONFORMER_ID>
042B5D4600000003

> <PUBCHEM_MMFF94_ENERGY>
139.903

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.226

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18409448111731967214
10483366 6 13840265905672820697
10930396 42 18336816563390704203
11411753 29 17915474796150323822
11828532 37 17677626426157848347
12120059 9 18187646929912966667
12202916 173 18408045126390152907
12539747 91 18261384569238627765
13811026 1 18408039594149768901
14394314 77 18411139147783877911
14840074 17 17775563156669929204
15183329 4 8790889588057236542
15188451 53 17385445414385530558
15347590 135 18408882915252447434
15392192 104 16773800307600692191
15664458 105 18261401065912378545
18393751 57 18060699498347751062
20105231 36 18272379621007787814
20721686 146 13686027462769150705
21792934 111 18334575742067685693
21792938 169 18122900091587001301
23576562 1 10447057547907666587
24771293 8 17704078391621678047
3383291 50 17385732404675555083
3711267 37 15123516929861368227
4058900 60 9511196139872205797
4112364 45 15267059289832964393
5104073 3 18195807367410466626
6126387 218 18409730648114024531
9689198 14 13398632757687056167
9962374 69 18270964682992449423

> <PUBCHEM_SHAPE_MULTIPOLES>
713.95
28.05
3.74
1.8
14.27
3.17
0.02
-14.49
-17.17
-2.53
-0.32
0.25
-0.12
2.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1520.856

> <PUBCHEM_SHAPE_VOLUME>
395.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$