60193053
  -OEChem-04192408253D

 42 44  0     1  0  0  0  0  0999 V2000
   -4.2572   -0.5758   -0.1815 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993   -3.3039   -0.1454 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -0.2470   -2.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7041   -0.6876   -1.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102    0.4899    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -0.6106   -0.1585 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3298   -1.8095    2.8422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    0.1828   -0.0341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6210    0.0775   -1.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7019   -0.0465    0.9568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2677    1.4996    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -0.7736   -2.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   -1.0252    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    1.4864    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    2.7100    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   -2.1193    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    2.6833    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.2429    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    3.9071    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772    3.8937    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -0.4587    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -0.2538   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   -1.6567    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -1.4518   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -2.1533   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -0.7142   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    1.0436   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    0.8736    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -0.7732   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -1.8091   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    2.7496    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621   -2.2765    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -2.9237    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -2.0732    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -0.8178   -3.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532    2.6925    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    4.8497    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259    4.8258    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.0862    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    0.2818   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -2.2034    2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186   -1.8386   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193053

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.33
10 0.49
11 -0.11
12 0.28
13 0.38
15 -0.15
16 0.11
17 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.19
3 -0.68
31 0.15
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.65
6 -0.75
7 -0.56
8 0.11
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 acceptor
4 6 8 9 10 rings
6 11 14 15 17 19 20 rings
6 18 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0396791D00000001

> <PUBCHEM_MMFF94_ENERGY>
60.4821

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16894862855668066630
10906281 52 18262801886328100672
11578080 2 17462034203479735341
12107183 9 18270973332539138529
12363563 72 18339645542706540142
12422481 6 17629785400060544025
12553582 1 18337690623948788274
12592029 89 17911809281817578853
12788726 201 18120111484843025272
13140716 1 18127408956565292712
13533116 47 18264212585890464947
13583140 156 18194963178745649935
13911987 19 18045525233695544740
14178342 30 17554586758461903608
14863182 85 16457739363287777450
14866123 147 17906454320824388995
15042514 8 17908708332541365664
15219462 58 17975447855281969577
16752209 62 17823413795019767856
17349148 13 17346606296206432487
17492 89 18269278018574135275
1813 80 18202002101483060254
19930381 70 18410290306983774507
20645477 70 18267870660284446937
20832881 197 18261110721432172841
23559900 14 17895194462472469885
23598288 3 17833014671099276508
3286 77 18187354450437927647
3421961 26 18412825815277970440
394222 165 17628637754006417273
463206 1 18261670389583324075
484985 159 17686050596571993622
7808743 9 9365617523237067826
7970288 3 18339640032164143190
81228 2 18122335779902762712
8272917 22 18196660819998111249
9709674 26 18190182484707803219
9981440 41 17476343381037516929

> <PUBCHEM_SHAPE_MULTIPOLES>
483.49
8.02
3.83
2
5.93
3.43
0.42
-6.52
0.12
-4.17
-0.84
0.94
-1.22
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1022.915

> <PUBCHEM_SHAPE_VOLUME>
273.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$