49837968
  -OEChem-05042412093D

 43 46  0     1  0  0  0  0  0999 V2000
    2.6361    1.8862   -1.9560 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -2.6001    0.1206 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3402    2.1519    0.1523 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.9228    2.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   -2.3618   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    0.1091   -0.6346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    0.7094   -2.7989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -0.4769    0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    1.0088    0.1680 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    0.2126    0.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9493    1.6869    0.8293 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9678   -0.2177    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    2.0817    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    2.6360   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -0.7065    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.7846   -1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -0.1728    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.0780    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.0105    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -2.9157   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -2.3820   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902   -1.1567   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -0.3092   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3638   -0.8774   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4712   -0.0392   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    1.7923    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932    1.3224    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    1.7580    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -1.0314    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -0.5245    2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    2.9079    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    2.3624    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    3.5200   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    3.0078   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    0.8875    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -3.9833   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973   -3.0951   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530    1.2537   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    0.1070   -2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    0.5304    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057   -1.9390   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4711   -0.4456   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    2.8461    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 40  1  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49837968

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
40
29
9
34
20
41
33
26
15
37
31
4
42
5
22
24
35
21
39
23
10
19
17
18
30
38
6
27
16
11
1
32
14
25
36
13
7
12
28
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.37
10 0.39
12 0.28
13 0.28
14 0.23
15 -0.14
16 0.64
17 -0.15
18 0.19
19 0.12
2 -0.19
20 -0.15
21 -0.15
22 0.54
23 0.4
24 -0.15
25 -0.15
26 0.16
27 0.19
3 -0.19
35 0.15
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.56
40 0.37
41 0.15
42 0.15
43 0.15
5 -0.57
6 -0.7
7 -0.85
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
1 9 acceptor
3 6 7 16 cation
5 4 10 11 12 13 rings
6 1 6 10 11 14 16 rings
6 15 17 18 19 20 21 rings
6 9 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02F8779000000002

> <PUBCHEM_MMFF94_ENERGY>
85.9295

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.922

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17693939592470086006
10483366 6 18116455708176873926
10670039 82 18337403672472466260
11069576 57 13182481940247573500
11595378 159 15791727469341793973
11720765 8 17703804583182949876
11796584 16 9151184134147572711
1200032 147 17459487687574010028
12403259 118 18189329241972494051
12422481 6 17969201413364798340
12633257 1 17023172877247219786
12925494 130 18049716318570661093
13673619 4 14057264356720844090
13878862 14 18189878843673715157
13965767 371 18117256229545259784
14251764 75 17315938820558142476
14341114 328 17458062698728661027
14347332 77 10519989241042105563
14528608 73 18343300375429056983
14840074 17 17458917023774818973
15210252 30 18114194085214534268
15238133 3 18259982712865296672
15419009 47 15406153905504603544
1601671 61 18260552238244823820
17810953 82 18411134731823806913
18222031 100 8430323454052026187
20567600 9 18339936938756959461
20715895 44 18342449352965117049
20721686 146 17916012651059104384
21968339 14 15410604930832586322
22061861 79 16056886827468099965
22149856 69 18341347643385094307
22393880 68 18202286939308692727
23559900 14 18199465455291906659
245318 6 17896615066314660101
312425 54 14418139509117465433
34797466 226 17131833213858944743
350125 39 18337952294894606690
3680242 22 18334853892444219393
38570 142 17169289198540629260
465052 167 11747212424784208960
474 4 18113340825314555923
504579 68 18343014494174656079
5104073 3 17386285518694393233
513532 50 17988928864407578822
58260988 521 11747480814304570716
58260988 587 14346089637672776924
59682541 52 15841557344966138701
633830 44 18272083963077646974
653340 110 18268142050984947769
7970288 3 8645953077422332248

> <PUBCHEM_SHAPE_MULTIPOLES>
513.29
15.19
2.98
1.56
26.83
0.78
-0.45
-8.8
0.51
-0.56
-0.11
-3.77
-0.88
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1116.029

> <PUBCHEM_SHAPE_VOLUME>
281.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$