71351
  -OEChem-04242403513D

 56 60  0     0  0  0  0  0  0999 V2000
    9.4877   -1.7121    0.2142 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    1.6417   -0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -1.7282   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    0.9884    0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    1.7051   -0.7060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960   -1.0305   -0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174    1.2799    0.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    0.2812    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    1.2832    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    0.2293   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.9908    1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -0.0250   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    0.7648    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    0.5546   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    0.8194   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -0.2786    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    0.5869   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    0.4574   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663   -1.5428    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861    1.5319   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -0.8371   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    0.0285   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    0.0531    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893   -2.0068    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362   -1.2339    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    2.9908    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5934   -0.2488    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8036   -2.3229   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0078   -1.5219    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961   -2.5893   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5148    0.8908    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -0.7120    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    1.2427    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    2.3089    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    1.1716   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -0.5622   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    1.7674    2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    0.0302    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -1.0369   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    0.0050   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -0.2005    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    1.5425    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    1.7843   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    0.0758   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -2.1546    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074    0.6337   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4043   -2.9839    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634    3.1902    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    3.3886    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    3.5585   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -3.1253   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0475   -1.7870    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4775   -3.6024   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5457    0.5530    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1991    1.4057    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5202    1.6113   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  3 21  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  6 28  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  2  0  0  0  0
 19 45  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71351

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
81
29
87
30
73
67
76
85
6
63
41
78
34
94
77
8
48
96
1
79
86
80
47
13
82
52
95
38
9
68
36
61
62
46
2
92
45
88
72
49
57
35
65
31
11
74
50
3
66
84
91
60
10
33
7
56
44
21
89
64
40
17
59
18
69
12
98
39
54
5
43
97
99
27
90
93
20
70
32
53
26
42
28
24
83
75
55
15
14
37
58
16
19
51
25
22
23
71

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.19
11 0.27
12 0.27
13 0.27
14 0.11
15 0.14
17 -0.12
18 0.14
19 -0.15
2 -0.02
20 0.03
21 0.62
22 -0.15
23 0.5
24 -0.15
25 0.19
26 0.14
27 -0.12
28 -0.04
29 -0.15
3 -0.57
30 -0.15
31 0.14
4 -0.81
45 0.15
46 0.15
47 0.15
5 -0.41
51 0.15
52 0.15
53 0.15
6 -0.23
7 -0.62
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 cation
1 5 acceptor
5 2 5 14 16 18 rings
6 16 18 19 22 24 25 rings
6 4 8 9 10 11 12 rings
6 6 23 27 28 29 30 rings
6 6 7 17 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000116B700000004

> <PUBCHEM_MMFF94_ENERGY>
61.3035

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17489304217835857428
100830 39 18410854318094850173
10299344 5 18408323289160250203
10674148 151 18411979169765344539
11524674 6 16702022011106821007
11646440 116 16128657453287062936
117089 54 17826520160921018891
11719270 70 17917713483392158246
11991303 11 14562823178441583184
12082328 90 18411698768425202661
12089408 11 18409168826476563916
12166972 35 18334296495699486284
125118 31 9655581816092583822
13673619 4 18131068268601206113
13885169 127 18411418384380695465
14118638 360 14924212799210921621
14251764 18 18411418427298655103
15183329 4 17530679901493936754
15198563 99 15357972305802098614
15352257 5 18411981373046974635
17324776 126 16982067799160187751
18608769 82 18342458166733906135
19301679 30 17845097264907356454
19841028 212 18266739074944360922
20105231 36 17821734948929861331
2026 5 18042399137370294554
21150785 3 17240482515987789978
21267235 1 18410293636020856433
21315759 40 18335708238458881572
21315763 28 18408323289524572028
21781051 124 18060429023483743014
21792934 111 16917343728144497488
21792938 703 17313675966010119091
21792961 116 17917429783020961909
22956985 138 17413888535616137846
232437 2 18408605873277870267
23516275 137 18267041478252460378
23522609 53 18194994965256444585
23559900 14 18268422607333983577
23569943 247 17170381924078159338
23576562 1 13335319626648346978
249057 25 18261126165729322948
249057 3 15719398359966151338
3178227 256 17131833188126051232
3383291 50 16702303477187836455
397638 26 17060614516501186830
4073 2 17895481440088309442
4098825 35 18335138669971055921
4107672 100 18187357693750653469
4339292 15 17917419961448569479
439807 62 18411982472595084058
44389302 135 18342451492814463226
45377200 153 17241054322486089067
4625314 4 18334858329356705269
5283156 175 18408042905173973420
5937810 71 12540964167624432159
67123 10 18409167723645804332
9831232 110 18267024960593651734
99344 41 18409730621110494023
999808 66 18114189674562215267

> <PUBCHEM_SHAPE_MULTIPOLES>
599.03
30.73
2.35
0.93
15.04
0.35
-0.12
13.87
-1.39
-2.3
-0.07
0.51
-0.15
-1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1311.56

> <PUBCHEM_SHAPE_VOLUME>
325.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$