54635595
  -OEChem-04262403223D

 72 74  0     1  0  0  0  0  0999 V2000
    8.1026   -2.1982   -1.6405 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -2.4777    1.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    0.5987    0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252    3.0364   -0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -1.3637   -1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.4556   -0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601    0.7492   -0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -2.2011    0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    1.4418    0.8280 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365    1.1880    0.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -1.4429   -1.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8084   -2.6823   -0.1359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3593   -0.6347   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    0.9109    1.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3351   -3.1569   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -1.9016   -2.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    1.5112    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    1.8839   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190    1.6995    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6240    1.6691   -2.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -1.2892   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   -2.2265    1.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -0.0870    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    0.8710    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258   -3.7039    1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170    2.9942   -3.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398    0.1019    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    2.0088    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    1.2436    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    2.1903    1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    0.6106    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    0.6832    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7800   -0.5324   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8582    1.4011    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232   -1.0304   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1014    0.9030   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1839   -0.3125   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -0.7592   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -3.5009   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9410   -1.1227    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -0.5938   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -0.0937    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -4.1105    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -3.3432   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.0499   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -2.4264   -2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -2.5743   -2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    2.4921    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    1.6116    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635    2.7489    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935    1.6771    3.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7151    1.2671    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068    1.0291   -2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6116    1.1988   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -3.2634    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -1.7673    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -1.6825    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595   -3.4735    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -4.3732    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511   -4.2032    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339    3.6659   -2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505    2.8423   -4.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7470    3.5022   -3.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.6702   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    2.7749    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    3.0847    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    2.2979    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4588    2.0788    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -1.1468   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8080    2.3496    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0052    1.4617    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1517   -0.7005   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  2  0  0  0  0
  6 31  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  0  0  0  0
  9 67  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 68  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 26  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  2  0  0  0  0
 27 64  1  0  0  0  0
 28 30  2  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 30 66  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 69  1  0  0  0  0
 34 36  2  0  0  0  0
 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54635595

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
157
121
155
23
75
88
32
149
90
26
165
145
30
163
144
133
135
166
108
95
64
55
173
146
167
36
89
147
150
156
33
38
136
98
160
148
139
51
151
127
21
126
154
42
63
72
25
78
122
101
34
22
116
153
53
56
168
68
57
137
29
143
113
37
16
82
112
162
161
15
107
158
128
117
134
44
50
171
80
41
125
152
70
77
111
85
129
142
43
28
83
99
120
164
114
172
159
39
92
100
76
170
17
27
67
96
109
130
110
47
14
140
62
132
35
13
169
59
79
60
118
87
54
94
124
8
71
141
11
40
103
97
45
18
31
86
65
106
138
73
20
66
104
69
102
10
58
5
123
131
74
48
52
24
105
46
3
115
84
4
91
93
81
2
7
119
9
12
49
61
19
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 -0.55
12 0.28
13 0.3
14 0.3
15 0.3
17 0.28
18 0.57
2 -0.56
20 0.06
21 0.54
22 0.3
23 0.09
24 0.08
25 0.28
27 -0.15
28 -0.15
29 0.12
3 -0.36
30 -0.15
31 0.69
32 0.12
33 -0.15
34 -0.15
35 0.19
36 -0.15
37 -0.15
4 -0.57
5 -0.57
6 -0.57
64 0.15
65 0.15
66 0.15
67 0.37
68 0.37
69 0.15
7 -0.66
70 0.15
71 0.15
72 0.15
8 -0.66
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
6 23 24 27 28 29 30 rings
6 32 33 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0341AC4B00000001

> <PUBCHEM_MMFF94_ENERGY>
128.5165

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.796

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18271537394493677342
10165383 225 18408601432419083109
10369192 42 13623529065350878090
10391435 84 18272363205483727480
10577160 183 18187633675315817578
10669705 162 17917720072019436382
11007060 377 18114460157984178104
11135926 11 18201440237924327567
11200772 48 18334009493056803611
11273773 118 17748823003690687695
11578080 2 17823966845906937271
12643181 29 18341896286332531498
12645989 146 17915734495606225519
13165053 103 17561367257845182663
13782708 43 16558751222291408736
14279260 333 17775005648223572981
14856354 85 17822010951838804367
15021287 119 17676493881736449900
15183329 4 18342731906257881452
15419008 91 18338781425921692128
15439362 3 17982458096570622977
21223535 225 16950276309067828420
21756936 100 16660640744023112825
21927370 108 17896892156820987643
23559900 14 18131345362684888464
23576562 1 18114459075610910157
25269216 80 17970087710806889606
3383291 50 18267868457510557074
4073 2 18340775922865614098
4107672 100 18186518825885105982
44802255 64 18114174208474445055
57527295 17 18338497704328893423
6009941 240 18407761439261821070

> <PUBCHEM_SHAPE_MULTIPOLES>
704.9
24.19
3.62
2.17
67.12
1.67
0.98
-3.4
9.66
-7.06
-0.01
-4.4
-0.59
3.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1471.022

> <PUBCHEM_SHAPE_VOLUME>
399.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$