146153018
  -OEChem-06142410173D

 50 52  0     1  0  0  0  0  0999 V2000
    4.0835   -3.2518   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539   -2.6785    0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468   -1.1374    0.1107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876    0.0378    2.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    0.8694    2.3192 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    2.8986   -0.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285    2.6503    1.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -1.3227    0.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2911    0.0724   -0.4960 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4023   -2.1169   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.2261    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -1.9473   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    1.2020   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.5098    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    0.1663    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392   -0.3756    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -0.9147    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    2.0592   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    0.9040   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    1.6129    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969    0.1170   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466   -3.8966   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    3.9809   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5527    0.8709   -1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0091    1.4837   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -1.2752    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    0.0333   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -2.5369   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -2.9277    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    0.6359    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    0.8536   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -1.3417   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -2.0032   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    0.2598   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    0.2282    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -1.5145   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -1.6081    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    2.1384   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872    1.1346   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    1.8770    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    1.2019    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7997   -0.1184   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081   -0.8423   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   -4.8927   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -4.0039   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   -3.3347   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    4.9126   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563    3.7885   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    4.0323   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4137    2.0275   -3.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  3  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153018

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.3
11 0.3
12 0.28
13 -0.18
14 0.57
15 0.23
16 0.06
17 0.09
18 -0.3
19 0.09
2 -0.57
20 0.14
21 0.2
22 0.28
23 0.26
24 -0.2
25 -0.18
3 -0.66
38 0.15
4 -0.21
41 0.15
5 -0.21
50 0.18
6 0.31
7 -0.71
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 7 acceptor
5 3 8 9 10 11 rings
5 6 7 13 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61E3A00000001

> <PUBCHEM_MMFF94_ENERGY>
41.6427

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 16370445540792584065
10554248 39 18341891875005479509
10763959 59 17967820418328223885
11089746 13 17632583777148651736
11297010 23 18342739646158390428
11331351 85 17127062205210000258
12166972 35 17916589717841501098
12403259 118 16950566640329938741
12403259 415 18040724645431959811
12403260 363 18058735684675538899
12422481 6 17531522208546756212
12616971 3 17845948316523672555
12769317 202 18200597024476102008
12930653 34 18050581921525295058
13540713 4 18188786040179012203
13590594 115 18123202203644211784
13878862 14 18337377279935037148
14556957 393 17703501087972787585
14739800 52 17561361803531713280
14848178 96 18341336685889371488
15081414 286 18335153010867370397
20612939 158 18342176648264092991
21033648 144 18410299133637050151
21033648 29 17675926495682678591
21304303 172 17699303062319899970
21315763 76 18342734156573494257
21585481 104 18197759039827500853
21859007 373 17677035846442220285
21968339 14 18201430394081181936
22182313 1 17895185580738448110
23081809 10 17561083588577630219
23559900 14 17749967582273618090
24771293 8 17988360348509689058
249057 25 17704068452692925707
2748736 6 18334848438163391837
2838139 119 17631743762870631072
350125 39 18339092523150056400
3610482 184 17274559684600438065
4015057 19 18343586218303352555
44317340 157 18342457050105595743
5104073 3 18336560394441112035
5385378 56 18341623641972241672
5470011 282 18270664443181920831
563151 97 18123464149320673334
57724786 102 18340785766118143585
59755656 215 18412553111310436284
60123966 16 18409725136658375006
633830 44 17987539034529070683
6371009 1 18270956834857468099
6371380 46 17967813799953224754
6608658 132 17632580474514434825
6697151 62 18192424174053052426
90127 26 17894636937632468603
9841814 1 18261675866494314418

> <PUBCHEM_SHAPE_MULTIPOLES>
477.84
17.37
4.14
1.81
21.95
0.13
-0.16
-9.03
-7.1
-11.56
-1.13
4.42
-0.79
2.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
981.185

> <PUBCHEM_SHAPE_VOLUME>
278.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
