53383134
  -OEChem-05072419523D

 62 65  0     1  0  0  0  0  0999 V2000
   -0.4247    2.2180   -2.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.6972   -1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505    0.6476    0.4682 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.7645   -1.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -1.1847    1.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    1.5976   -0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9959    0.9511   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    3.3852   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    2.2264   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    0.3506    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.8835    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.4571   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    4.5782   -2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.3585   -3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    3.8699   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870   -0.0351    2.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -0.2312    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -1.4209    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    2.0044    2.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    0.1781    3.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346   -2.6725   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    0.5657    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584   -1.5664   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    2.2064    3.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    1.2937    4.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4482    0.0274   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849   -2.1048   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -3.6034   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -2.9194   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5298   -1.3078   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -4.7813   -1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -4.0972   -0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -5.0281   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    2.4519    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    0.1806   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.7135   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -0.4339    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130    1.1191    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    2.7253   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    5.1313   -3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    5.2772   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    4.2869   -3.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    2.7662   -3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    1.4492   -2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    2.0567   -3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    4.3466   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    3.0365   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    4.5975   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    2.7647    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -0.5327    4.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    1.6078    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -2.1964   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    3.0769    4.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    1.4480    5.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3395    0.6480   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485   -3.1442   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -3.4260   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -2.2007   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4846   -1.7269   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -5.5066   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -4.2892   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -5.9452   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 39  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 18  1  0  0  0  0
 13 40  1  0  0  0  0
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 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 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 20 25  1  0  0  0  0
 20 50  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 30  2  0  0  0  0
 26 55  1  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 29 32  2  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  2  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383134

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.14
11 0.12
12 0.63
16 0.18
17 -0.14
18 0.36
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.48
30 -0.15
31 -0.15
32 -0.15
33 -0.15
39 0.37
4 -0.73
49 0.15
5 -0.63
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.36
60 0.15
61 0.15
62 0.15
8 0.3
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 acceptor
4 8 13 14 15 hydrophobe
6 11 16 19 20 24 25 rings
6 17 22 23 26 27 30 rings
6 21 28 29 31 32 33 rings
6 3 5 11 12 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
032E8FDE00000001

> <PUBCHEM_MMFF94_ENERGY>
108.3007

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18336817655641680893
10721379 63 18267607778395390405
11093857 51 18267581484453110751
11421498 54 18198366111352244777
11443803 9 17611460126827410181
11445158 3 17982130605641474808
11488393 25 18044117819218106819
11763715 3 17487361264762345642
12058002 1 18335151868611467872
12156800 1 16412133407779057432
12788726 201 17029947801556946309
1361 2 18335715970148627140
14068700 675 18128265480212621110
14863182 85 18198613518378824819
15297060 5 17982742071028038507
15324884 4 17906415915100474437
15484559 13 17242457363320320149
15664445 248 18114460067837376219
15775530 1 17764271013196266163
15815584 197 16588590949761955825
15878777 1 9868983910297709072
18681886 176 18048031067238499721
20771845 140 18266737081208480257
21716022 299 17987256485483261108
21756936 100 16408407501980250521
22440779 20 17911508801310280461
23523787 8 17909007717272842845
23559900 14 18412538800463484143
24204213 148 17482524766932171951
244849 19 17769340904731359609
3552219 110 17986404291364115494
376196 1 17316776674193468581
38695281 34 18046635769723303365
4017518 198 18121800563022346140
46194498 28 18187083966836526343
497634 4 17409382667876626126
550186 83 14441101739362369550
57527306 92 17530958125512973372
57527358 35 16268304097802132564
57527452 28 18130795590139263956
57527585 103 17120268258220867690
59444896 2 17554093949687978152
621550 5 17983288236207003906
9841814 1 17530951480802791121

> <PUBCHEM_SHAPE_MULTIPOLES>
652.44
9.16
6.56
3.84
24.01
4.66
4.18
6
-2.59
-10.17
-5.79
-4.6
-4.9
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1410.918

> <PUBCHEM_SHAPE_VOLUME>
355.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$