65907
  -OEChem-08092309053D

 83 88  0     1  0  0  0  0  0999 V2000
   -1.5670    0.7229   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396    1.0578   -1.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236   -0.8419   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168   -5.1185    1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    2.8326    1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -5.8403    0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.4195   -1.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    3.2794    1.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    5.9820    0.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    6.4355    0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -1.6579   -1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647    1.9181    1.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -3.0206   -1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -2.7129    0.2807 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6622   -1.3251    0.0452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8874   -1.2105   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863   -0.3990    0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5600    0.2513   -1.5831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7233    1.6936   -1.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4479    1.0319   -0.3216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1638    3.6403    0.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3318    3.0924   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    1.5734   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    3.7186    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    2.5046    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -3.5916    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990   -2.8377    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309    1.9851   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -5.0381    0.5613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1836   -4.2960    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.4803   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    5.0057    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.3402    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    0.3205   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    1.2516    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    5.1042    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.8355   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    1.1011    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -0.9844   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -0.0495    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -7.2109    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -2.0712   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -0.2011    1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835   -2.2184   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -1.2855    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -4.1568   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -0.9885    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -1.6344   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -1.7397   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -0.3596    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825    0.2647   -2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    1.5053   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928    1.4109    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    3.7763   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    3.0508   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    3.8565    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    4.5786    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -3.6081   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -3.2724    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7398   -2.2814    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933   -2.4800    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908    1.6948   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2157    2.0230    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809    2.9955   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -5.3823   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849   -4.4010    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727   -4.6615    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497   -0.6690   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    3.1459    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    4.4767    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    4.8065   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -1.2277   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061    3.2011    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -7.5816    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -7.3595   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -7.7817    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565    0.5125    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564    6.4355   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -3.0584   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499   -1.4024    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -4.6917   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -3.8672   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -4.8259   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 68  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 21  1  0  0  0  0
  5 69  1  0  0  0  0
  6 29  1  0  0  0  0
  6 41  1  0  0  0  0
  7 31  1  0  0  0  0
  7 72  1  0  0  0  0
  8 33  1  0  0  0  0
  8 73  1  0  0  0  0
  9 32  2  0  0  0  0
 10 36  1  0  0  0  0
 10 78  1  0  0  0  0
 11 37  2  0  0  0  0
 12 38  2  0  0  0  0
 13 42  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 52  1  0  0  0  0
 20 28  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 25  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 33  1  0  0  0  0
 26 29  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 30  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 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 77  1  0  0  0  0
 44 45  1  0  0  0  0
 44 79  1  0  0  0  0
 45 80  1  0  0  0  0
 46 81  1  0  0  0  0
 46 82  1  0  0  0  0
 46 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65907

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
17
19
12
14
11
23
4
13
16
27
9
25
24
6
7
18
5
26
10
22
15
3
20
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.56
10 -0.68
11 -0.57
12 -0.57
13 -0.36
14 -0.81
15 0.27
17 0.28
18 0.56
19 0.42
2 -0.56
20 0.28
21 0.34
23 -0.14
24 0.14
25 -0.14
26 0.27
27 0.27
29 0.56
3 -0.68
30 0.28
31 0.08
32 0.45
33 0.08
34 0.09
35 0.09
36 0.34
37 0.4
38 0.4
39 0.09
4 -0.56
40 0.09
41 0.28
42 0.08
43 -0.15
44 -0.15
45 -0.15
46 0.28
5 -0.68
6 -0.56
68 0.4
69 0.4
7 -0.53
72 0.45
73 0.45
77 0.15
78 0.4
79 0.15
8 -0.53
80 0.15
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 cation
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
6 19 21 22 23 24 25 rings
6 2 15 16 17 18 20 rings
6 23 25 31 33 34 35 rings
6 34 35 37 38 39 40 rings
6 39 40 42 43 44 45 rings
6 4 14 26 27 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
81

> <PUBCHEM_CONFORMER_ID>
0001017300000001

> <PUBCHEM_MMFF94_ENERGY>
151.1096

> <PUBCHEM_FEATURE_SELFOVERLAP>
116.909

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18129673040259153516
10290309 65 17972029237545357447
10462674 296 17767950288752706286
10838868 158 18335989782487008546
10864689 126 18264206920196085918
11093857 5 18267031566169151318
117089 54 18336832008051571379
12202916 173 18272080575060743799
12608794 3 18198646370784723577
12633046 712 18118958338027699877
13553639 21 17035012641900290738
14725015 67 18341051814305679605
15351339 4 18050277068851019123
15361156 5 18343295968550194244
15399243 27 17469330686879815282
15911013 46 18337106774816327622
15927050 60 17692528919340897237
17627616 140 17329432749103561221
18603816 31 17898855639394777586
19301676 85 18338504344606549199
19311894 1 18337106869221543915
19315092 285 17048815902759397187
19611394 137 18342171151671298922
22019808 48 17684639940216849171
2747138 104 18341610443727476112
32027 91 18048876596545075359
3383291 50 18408321099661268507
4073 2 18198053682867672876
4144715 1 18337952393346824697
437795 96 18411980282157508294
4435113 14 18262240031590930594
50080093 196 16971387224173882798
613672 6 18267569368281120719
6371380 46 18338229363409133781
6695519 79 17059189584793212378

> <PUBCHEM_SHAPE_MULTIPOLES>
865.38
15.82
9.94
1.55
18.18
4.45
0.01
13.04
-2.67
-15.37
-3.72
0.13
0.45
4.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1898.86

> <PUBCHEM_SHAPE_VOLUME>
459.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
