6103395
  -OEChem-04232421203D

 40 42  0     0  0  0  0  0  0999 V2000
   -0.8084   -0.9922    0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    2.9280   -0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197   -1.5813    1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    3.2919   -0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    0.9068    0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    3.0388    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    0.1156    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -0.1924    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   -0.3281   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -1.4037   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602   -0.9546    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -1.0903   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    0.2165    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    2.3192   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    1.0887    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    0.2708    2.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -0.0092   -2.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    2.5631    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456   -2.2170   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935    0.5169   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -0.9294   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -1.6962   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228   -2.9924   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -2.8697    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -1.2003    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -1.4409   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -0.0515    3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    1.3641    2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -0.1406    2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    1.0734   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -0.4182   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -0.4388   -3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    4.0504   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -2.9205   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -1.5624   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352   -2.8110    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    1.1293   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -1.4023   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -3.9023   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -3.5665    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6103395

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 0.62
14 0.69
15 0.03
16 0.14
17 0.14
18 0.62
19 0.14
2 -0.57
20 -0.11
21 0.09
22 -0.15
23 -0.15
24 -0.01
25 0.15
26 0.15
3 -0.28
33 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.24
6 -0.49
7 0.12
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 3 21 22 23 24 rings
6 5 6 13 14 15 18 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
005D216300000001

> <PUBCHEM_MMFF94_ENERGY>
92.9376

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17703502290051726945
11582403 64 16113097009864684288
12236239 1 17387990664003722188
12363563 72 18339078302102019095
12553582 1 18337398231181359931
12633257 1 16630526275462706582
13009979 54 18114759152343524494
13083527 12 18122323925254793040
13140716 1 18412548734422270217
13583140 156 17845357870084282718
14178342 30 17987533536575338291
14787075 74 18114742763191505728
14863182 85 17688031229008439453
15042514 8 18265903462421164089
16752209 62 18188479195257024139
17492 89 18123468538846223815
1813 80 18270694189408097535
20600515 1 18197783206901664124
20645477 70 18120925372798477215
20905425 154 18268433601653884164
21133410 62 14664953910328743046
21452121 199 18339073925271764633
23184049 29 18409445916508059873
23419403 2 17249716296037081284
23557571 272 18200875050482842444
23559900 14 18411689993970514528
23598288 3 17970369056454280137
25222932 49 17402616745544590943
463206 1 18262235641939941731
602551 16 18268143172033760610
633830 44 11747748999903173195
6669772 16 17547580730948508036
77492 1 17459480940021988832
7970288 3 18337392746287324035
81228 2 18341328908204875025

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
8.46
3.61
1.56
2.13
1.61
0
-8.1
0.17
-3.23
-0.11
1.2
-0.31
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1011.978

> <PUBCHEM_SHAPE_VOLUME>
248.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$