9372272
  -OEChem-04192418353D

 56 58  0     1  0  0  0  0  0999 V2000
    6.3199    2.8428   -0.4007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -1.1134   -1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -1.4510    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4455   -1.6813    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -0.1743    1.0735 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6190   -0.7732   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832    0.2052   -0.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651    0.5957    0.4685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257    0.0490   -0.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8140   -0.6555   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    0.6165    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -1.5052   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -0.2515    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269    1.5489   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -0.6647   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2102   -0.5412   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847    2.2781   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.5939    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446    1.6455   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -0.2289    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4372   -0.4685    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6263    0.3647    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    0.2073    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6774    1.1527   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607   -1.1451    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388    0.7361   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222   -1.5616   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   -0.6210   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -1.0084    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -0.1218    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    0.2328   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -1.2538   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    0.9037    2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    1.5127    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.4119    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -1.8238   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -1.1164    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    0.3482    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914    1.7163   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    1.9821   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207   -0.4872   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951   -1.6012   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    3.3343   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    2.2394    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.8462    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    1.5099    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    2.1629   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3579    1.7616   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3294    1.1084    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0655    0.8506   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3876   -0.2815    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    1.5991    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -1.9405    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820    1.4561   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748   -2.6181   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2431   -0.9454   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 52  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 22  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  2  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
9372272

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
153
143
136
119
145
44
91
46
79
77
138
70
139
13
27
102
123
21
29
96
146
39
25
133
10
134
117
94
95
62
38
86
43
92
73
147
103
68
151
124
132
63
144
87
155
67
137
90
20
112
127
141
150
75
156
55
120
57
61
24
128
121
125
17
83
118
66
126
3
129
65
109
154
18
80
97
108
37
50
110
64
98
149
111
30
59
114
85
35
56
131
71
45
100
15
32
12
42
130
106
93
28
152
54
88
76
40
6
22
84
48
41
105
2
36
49
47
14
135
82
104
16
26
8
11
122
7
34
116
69
4
19
9
101
53
113
74
31
72
58
33
23
140
89
60
107
52
148
142
115
78
81
5
99

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.5
11 0.5
12 0.3
13 0.3
15 0.57
16 0.3
18 0.56
19 0.3
2 -0.57
20 0.57
21 0.57
22 0.06
23 0.12
24 0.18
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.45
3 -0.57
4 -0.57
5 -0.96
52 0.37
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.66
7 -0.66
8 -0.55
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 8 donor
6 23 24 25 26 27 28 rings
6 5 6 10 11 12 13 rings
6 7 9 14 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
008F027000000001

> <PUBCHEM_MMFF94_ENERGY>
70.8825

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12973606638376444680
10299344 5 18272652346101302690
106641 1 16370729236393974025
10670039 82 17846215510665955049
10674148 151 15554448483522886755
10883706 142 17095518505541855320
11135609 127 18129373964887025392
11135926 11 15554446271772822893
11991303 11 17846492681795272390
12082328 90 18411418384702202101
12664476 115 17167861972576904452
14251752 14 18201997707905576412
14251764 18 16877660166810840731
14849402 71 17968099771723797021
14856354 85 18336543911184713367
14933364 13 18408602560808130037
15183329 4 17489870423311107738
15728490 51 15357701911719314763
1577012 14 17749664096027164169
15840311 113 18186805811664112748
15849732 13 18334013899640463087
1754911 235 18113896061865182797
18335252 98 18259707796314495587
18608769 82 18412826915196299631
19611394 137 18115599278512345499
20105231 36 18342178882227842499
21033648 29 16878507960182405280
21150785 3 18260268546679872882
21267235 1 17703790327542831747
21365058 27 17821728325890350595
21792961 116 18060138708683510851
21792965 169 18201176398964666108
22224240 67 14851605483449747720
23198884 109 18260546718763377297
23559900 14 16486393512633422586
24771293 8 14851603254704891775
3004659 81 18273492365450069538
335352 9 17203606004067326079
4073 2 17967818275345986082
4098825 35 18411136939410415238
44317340 157 18201154477135102360
504579 68 18059585711250892204
5104073 3 12974427909048486052
5265222 85 18341891956341488702
5283156 175 17847064372523610834
5758199 1 16660362567485911665
59682541 35 14201404888802971341
59755656 215 16272210769462119558
59755656 520 18409721876926559167
6126387 218 10159702378357968343
9689198 14 18186519890889503685

> <PUBCHEM_SHAPE_MULTIPOLES>
540.56
28.22
1.92
1.21
3.91
1.02
0.1
2.97
-4.76
0.97
-0.31
-0.15
-0.1
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1113.146

> <PUBCHEM_SHAPE_VOLUME>
308.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$