53239944
  -OEChem-04262422153D

 42 45  0     0  0  0  0  0  0999 V2000
   -6.5381    1.5645    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -1.8615    0.4593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.3497   -0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    1.3001   -0.5751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -0.6384    0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -0.0163    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    0.7000   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892   -0.8143   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    0.0708   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -0.6041    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -0.6164   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -1.9994    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    0.0256   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403    0.3905    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403   -1.4311   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154    0.5829    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0154   -1.2390   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6529   -0.2319   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    1.8765   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -0.7507    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -0.2506    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9461    1.7043    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447   -1.0725    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    1.0460   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -0.5543    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3330    1.4694   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957   -2.9326    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -2.5805    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772    1.0309    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622   -2.2187   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5887   -1.8732   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7227   -0.1377   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    2.8997   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -1.5945    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -1.7903    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1913    1.9802   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4861    0.8105    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2752    2.5306    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956   -2.0889    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    1.7255   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9920   -1.1546    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742    2.4719   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  2  0  0  0  0
  4 13  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  2  3  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53239944

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
32
55
64
24
70
40
58
11
3
9
60
42
44
31
35
8
69
27
15
36
50
61
4
57
56
62
49
2
54
33
19
13
7
63
39
65
29
52
17
38
20
67
14
51
12
21
30
45
34
43
41
5
10
28
26
53
23
16
59
68
6
37
48
18
22
46
25
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
10 -0.15
11 0.05
12 -0.3
13 0.41
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.47
2 0.03
20 0.3
21 0.09
22 0.28
23 -0.15
24 -0.15
25 0.16
26 0.16
27 0.15
28 0.27
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.06
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
5 -0.46
6 -0.49
7 -0.62
8 -0.05
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 cation
1 2 donor
1 5 donor
1 6 acceptor
1 7 acceptor
3 3 4 19 cation
3 4 5 13 cation
5 2 8 9 10 12 rings
6 11 14 15 16 17 18 rings
6 3 4 9 10 13 19 rings
6 7 21 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
032C608800000001

> <PUBCHEM_MMFF94_ENERGY>
76.6747

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.128

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18046621209905586142
10299344 5 18412543219615410706
10906281 52 18335435576791823382
10968037 39 18186798101865214070
11135926 11 17822284673961955779
11315181 36 18412261762224835639
11524674 6 16702018716555974022
11991303 11 14548445990093559516
12091667 2 15647049374563265575
12236239 1 18343301462024225155
12516196 113 18272929445160538016
13533116 47 17385711462689079506
14251764 18 18411418427261452294
14251764 46 18201999932250405334
14394314 77 18335985277293713689
14849402 71 18337676424734887409
15131766 46 16269366483632875712
15183329 4 18261384564020116986
15276724 80 18333725810878723604
15419008 47 15626220204442466386
15461852 350 16988554724441842637
15849732 13 16732982037667280718
16989713 51 16772940558469841503
18006028 8 18411133654124573780
195137 175 18342742926722320689
21236236 1 18334572404487829925
21304253 13 18412545422412206168
22224240 67 17846212281066592102
23522609 53 18266481904380423940
23559900 14 18190455146511894296
335352 9 18333729151951660719
397830 11 15503237724220574492
4073 2 17895196675319968826
4325135 7 18333448760255956020
4339292 15 15912750805154524191
5758199 1 18407760330722695043
6328613 192 18337675316358576720
6691757 9 17703794730823676887
7226269 152 18343303643925777097

> <PUBCHEM_SHAPE_MULTIPOLES>
499.31
25.46
1.79
0.9
25.88
0.16
-0.02
5.57
3.44
-1.28
0.01
-1.07
0.08
-2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1107.148

> <PUBCHEM_SHAPE_VOLUME>
262.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$