33731271
  -OEChem-04192416493D

 43 44  0     0  0  0  0  0  0999 V2000
   -3.5966   -0.9580   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    0.4838   -1.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    1.0670   -0.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    1.4750    0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -0.9355    0.0947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322    2.7557   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    3.8681    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    2.7455   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -0.7989    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    0.4333   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.3018   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    0.5427    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    0.0113   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -1.7090    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -1.4635   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    0.2256    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -1.6047    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    1.7931    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318   -1.7806   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526   -0.9362    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914   -2.1102    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639   -1.7510    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306   -1.0515   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    2.9362   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    1.3271    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    3.7344    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    3.8779    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    4.8476    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    2.5246    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    1.9824   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    3.7140   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -1.7756    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -2.5910    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -2.1294   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    0.8734    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534    2.5475    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    1.5934    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    2.2238    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411   -2.6845   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8009   -1.1829    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -2.6682    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -1.9734    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713   -0.5790   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33731271

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.28
10 0.62
11 0.09
12 -0.14
13 0.54
14 -0.11
15 -0.15
16 -0.15
17 0.09
18 0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.01
25 0.37
3 -0.57
32 0.37
33 0.15
34 0.15
35 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.54
6 0.3
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 6 7 8 hydrophobe
5 1 17 21 22 23 rings
6 11 12 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0202B2C700000001

> <PUBCHEM_MMFF94_ENERGY>
58.8637

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18267288869185451906
11315181 36 17967253100862670774
11646440 116 18261685869378038931
12236239 1 15430026669734442070
12403259 415 17988636407431717576
12403814 3 17632292397808298079
12507560 40 18343579642834632444
12516196 113 18339643455500315795
12788726 201 18263098728301448956
13073987 5 18337384955991128354
13140716 1 18046068426082193642
13583140 156 17988918929937265302
14178342 30 18261954038339973706
15042514 8 18337115575104512521
15131766 46 16485266569070918728
17844677 252 18411423903998908436
20510252 161 18411980256312929089
21033648 29 17988626490030361090
21065199 12 18342454825291190554
21236236 1 18411982425677549777
22182937 141 18128540357855782272
2297311 6 18409175419472980798
23175994 123 18335985380546527699
23402539 116 18343015627624314175
23557571 272 18410293601370759820
23559900 14 18334852852766506692
23845131 108 17619080438926070305
25147074 1 17822874034032842236
268830 7 15338824400935050514
283562 15 18335419041600354411
3004659 81 17676208021613772350
312423 11 17967829261956172900
314173 85 18340215166960011683
350125 39 18411142441680421756
4214541 1 18338516340048740820
469060 322 17168144516261967237
5104073 3 18340760443703006090
59755656 215 18335419024193774671
59755656 520 18044371622068825349
7226269 152 18260828194499775533

> <PUBCHEM_SHAPE_MULTIPOLES>
445.76
11.96
3.31
1.08
7.11
3.43
-0.06
-6.18
1.77
-3.63
0.68
-0.14
0.01
1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.898

> <PUBCHEM_SHAPE_VOLUME>
249.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$