45758992
  -OEChem-05042412243D

 50 52  0     0  0  0  0  0  0999 V2000
    0.3103   -4.1349    0.2089 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    1.7845    0.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565    0.5327    0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    2.8419   -1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -1.0277    1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -0.2733   -0.7564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -1.9306   -0.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -2.6246   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234    1.1115   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -2.9584   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    1.9145   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -1.6655    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -2.4336    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -1.2370    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -0.2953    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    2.0056   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -4.2237    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -2.2935   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    2.5688    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    0.4469    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -0.1811    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    2.7512   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369   -1.5512   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    3.3142    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    3.4053    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    2.1908    1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1617   -0.1855   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    2.1480   -2.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -2.7112   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -3.3468    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    1.5201   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000    1.1602    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -0.5354   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    0.2030    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    1.4823   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -5.1669    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -3.3493   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244    2.5062    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -2.1034   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    3.8243    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    3.9926    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    1.8147    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    1.8350    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    3.2835    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -0.9403    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718   -0.6081   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837    0.5362   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    1.0658   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    2.5468   -3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    2.3242   -3.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  2  0  0  0  0
 18 37  1  0  0  0  0
 19 24  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  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
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45758992

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
54
6
37
70
23
65
5
64
55
19
75
61
35
12
7
44
62
56
67
11
38
49
77
33
59
20
24
9
72
40
29
28
16
68
60
51
66
41
18
63
15
57
14
3
76
71
13
39
8
31
74
34
45
52
21
17
43
69
30
27
26
58
2
25
36
42
46
50
22
32
73
53
48
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 0.05
11 -0.14
12 0.05
13 0.33
14 0.57
15 -0.15
16 -0.15
17 -0.11
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.08
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 0.28
27 0.28
28 0.28
3 -0.36
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
5 -0.57
6 -0.73
7 -0.57
8 0.24
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
5 1 7 10 13 17 rings
6 11 16 19 22 24 25 rings
6 12 15 18 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02BA3A1000000001

> <PUBCHEM_MMFF94_ENERGY>
90.9377

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18196661692071794056
10454371 7 18339095877836292732
10675989 125 17039214425332264517
1100329 8 18266181815215139359
11014199 57 17905611351799291570
11135609 187 18121206590283417693
11513181 2 17769095988394505702
12038231 1 18339359643797353163
12633257 1 17763740988446266329
12645989 146 18128817636971555566
13122387 1 17330270568115476915
13140716 1 18338506470061271323
13402501 40 18411698777057120595
13773456 30 17323211746436408316
138480 1 16537923933023600291
14081887 123 18341602746049050097
14251757 5 18264783227760853486
14765038 42 17986690189460504152
14931854 50 18270109111503476037
15297060 5 18271253720161083824
16067690 210 15336572411646848521
18336668 15 18042404797234337429
19591789 44 18122624947023261062
19930381 70 16537920634895321225
20764821 26 18412535522506496001
20775438 99 16759678407908416319
20905425 154 17473552820372467181
21796203 349 17829371112333817649
238 59 17034974747434044149
2818148 4 17541960010195006995
3052486 1 18333741208410046870
35225 105 18123163759012078783
392239 28 18271803557611356336
469060 322 16950286195454490695
484989 97 18118112796786287967
57091435 65 17471862870789539395

> <PUBCHEM_SHAPE_MULTIPOLES>
546.64
8.36
5.82
1.38
7.5
2.7
0.42
-0.27
-0.56
-3.18
-0.54
-0.26
-1.55
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1157.161

> <PUBCHEM_SHAPE_VOLUME>
309.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$