54613630
  -OEChem-04232415493D

 46 49  0     0  0  0  0  0  0999 V2000
  -10.1110   -0.1623    1.3547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -1.7753    0.2288 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    2.7706    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051   -0.6333   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -1.4242   -0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    0.7720    0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    0.6855   -0.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    0.0541   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -0.1707    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    0.4855   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    1.5312    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.3155    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -0.9916   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542   -1.1889    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381    0.2035    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -0.7759   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542   -1.9093    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677    0.8971    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -0.2450   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7570   -1.1987    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    0.1863    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673    0.3606   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682   -0.5233   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    3.6815   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915    0.7346   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262   -1.6692   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7728    0.8464    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0075   -1.5574    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5308   -0.2995    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    2.1407    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -1.9881   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.6341   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.6274   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548   -2.9907    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864    1.9791    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971   -1.7371    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    0.7221    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    0.7362    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    1.1848   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.9112   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    3.2727   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    4.6072   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432    1.6513   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3232   -2.6515   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1703    1.8333    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865   -2.4591    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  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 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54613630

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
79
120
76
43
113
30
44
136
34
17
63
141
139
4
98
112
128
27
11
135
149
75
51
89
31
72
107
52
133
39
88
108
33
62
83
117
131
14
99
66
80
119
110
58
68
93
29
130
92
23
137
148
7
35
109
9
114
54
143
64
22
38
129
67
105
91
100
26
59
90
46
111
87
13
145
106
19
124
69
146
49
134
61
47
70
122
25
138
45
40
94
125
65
56
60
127
132
16
73
126
84
96
115
2
144
55
103
12
48
71
15
78
24
142
86
102
123
74
5
36
140
77
104
118
53
32
18
6
41
10
147
101
85
20
121
97
42
3
37
21
8
116
82
95
28
57
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.18
10 0.12
11 0.08
12 -0.15
13 -0.15
14 0.04
15 0.23
16 -0.15
17 -0.15
18 -0.15
19 0.57
2 -0.08
20 -0.15
21 -0.15
22 0.34
23 0.08
24 0.28
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.18
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.36
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.57
7 -0.55
8 0.05
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 2 6 9 14 15 rings
6 14 15 17 18 20 21 rings
6 23 25 26 27 28 29 rings
6 8 10 11 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0341567E00000001

> <PUBCHEM_MMFF94_ENERGY>
97.3795

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18051129186405136286
10076449 9 18186520999001713077
100830 39 18339359657363432045
10299344 5 18410573993762679727
10625338 86 14979956947870252563
11135609 127 8357959075914145698
11135926 11 18271232863969382135
11456790 92 17845946203895356331
12082328 90 13407063791838554359
12089408 11 17775563156353287990
12144603 126 18271810168109324180
12522641 33 11891329833791284160
12664476 115 18131631172069415057
13150687 139 10665223726985253136
13673619 4 17822006519564268157
13685833 64 18408884040090416030
13885169 127 18334857191237500021
14118638 360 15068609453457217296
14150022 121 17775007834800413873
14150023 24 11167941355537393604
14251764 18 18272649056166962150
14251764 46 17346599672828908399
14344974 52 10592036952650201995
14617042 71 16916491693186497224
14849402 71 18339364196837895837
14937079 2 18341329006820837344
15131766 46 14043451329786120978
15152005 1 14565950289461564137
15247644 1 16732704952490240371
15419008 145 18201162062395676049
15461852 350 11530486631972809785
15510794 2 18040433274961440319
15849732 13 18202282515444580405
16087824 20 18340485557280817837
1754911 235 8502655896523010099
1818759 1 18260551116900078938
18335252 98 18261110751607914718
18608769 82 18333730234737333351
19301679 30 18057890152208437654
19315958 150 16559035991202224022
19841028 212 18114458938757584250
20982279 24 18042140773148412674
21049683 271 18261110802979276292
21150785 3 13912322382723715979
21267235 1 18410573977010033036
21792934 111 18343575248951798448
21792961 116 18261662675863212589
232437 2 18334858307971435418
23576562 1 8429728596950379483
246663 6 17530966882460484339
3178227 256 18341895203241390167
335352 9 18342734143587768039
3552219 110 18202849846534442176
45377200 153 15864363488649054465
5219985 9 18342735221735867784
54039377 194 18333732411810641869
5937810 71 8718564813533204247
6691757 9 16128654185423982919
67123 10 18334858324644603506

> <PUBCHEM_SHAPE_MULTIPOLES>
574.96
32.87
2.24
0.83
25.24
1.73
-0.05
-12.48
-9.35
-1.03
0.11
1.03
-0.04
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1239.588

> <PUBCHEM_SHAPE_VOLUME>
317.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$