73603210
  -OEChem-04242421003D

 48 49  0     0  0  0  0  0  0999 V2000
    3.1823    2.5242    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -1.3219    1.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005    1.7000   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -2.5609    0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259   -0.7362   -0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    0.2236   -0.0608 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    0.4533   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -0.6583   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    1.1243    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    1.3645    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    1.6512    1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -1.0549    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -1.9875   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.4994   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    0.1765   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683   -2.1649   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -1.0515    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    1.0979   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    3.0954    1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    0.7914   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -1.3581    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -0.4365   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    2.6409   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -2.6248    2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024   -1.3870   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    0.5155    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    1.4154   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013   -0.5466   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217   -0.6003   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    1.5762    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.0291    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311   -2.8333   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253    0.1900   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -3.1426    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -1.7759    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    2.0568   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    3.7671    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    3.4319    2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    3.2059    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106    3.2929   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    3.2558    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    2.1271    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -3.6440    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813   -1.9371    2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -2.3890    2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4623   -1.5581   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202   -2.3537   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3180   -0.7578   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73603210

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
31
22
21
35
23
19
52
41
29
48
30
50
28
38
17
39
12
51
11
42
49
54
45
34
44
4
37
33
25
13
53
43
47
24
36
7
6
40
32
18
26
10
14
8
5
46
15
1
20
2
27
9
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.62
11 0.14
12 0.62
13 -0.29
14 -0.18
15 0.03
16 -0.14
17 -0.15
18 -0.15
2 -0.57
20 0.08
21 0.08
22 0.08
23 0.28
24 0.28
25 0.28
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
5 -0.36
6 -0.42
7 0.3
8 0.14
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 15 17 18 20 21 22 rings
6 6 7 8 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0463188A00000003

> <PUBCHEM_MMFF94_ENERGY>
96.6423

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18336540616475071323
10369192 42 17978219784674216236
12166972 35 15554147243275380649
12403259 226 18272077353735050573
12549972 3 18272078431397315897
12596602 18 15913043257108176462
12623949 98 17695371525712627655
12760667 363 18272378520957627782
12788726 201 17984419629414221200
13533116 47 18200870807419228775
13583140 156 18056478584856255909
14251757 17 18408605859701917714
14251757 5 18335989657611177112
14617045 38 18187370938838930931
14790565 3 17830454973306702645
14866123 147 17408247967143469690
16752209 62 18057318375865088432
17349148 13 15985103041626274975
17844677 252 18341617018262557860
1813 80 16988296330186895876
20645477 70 18202562912711566740
21279426 13 18269832030373462237
221357 26 18413102879460281653
221490 88 18336271240521187434
2215653 11 18410006646158587983
22393880 68 18259705593011940590
23175994 123 18131637793801150801
23559900 14 18261949777605893717
24893992 56 18128247897682634873
2838139 119 15357994395145819214
3004659 81 18261111808502484334
350125 39 18335701603625556533
4058900 60 17684091284490199281
469060 322 10738155518829840617
5104073 3 18335134280504066968
59755656 520 18268425747192486501
7970288 3 17988926635225483998
9709674 26 18335979860848914143

> <PUBCHEM_SHAPE_MULTIPOLES>
480.16
11.84
3.16
1.54
1.48
0.76
0.5
-4.65
-4.97
-1.03
1.29
-0.24
-0.18
1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.297

> <PUBCHEM_SHAPE_VOLUME>
272.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$