6432955
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
    1.5400    0.0018    0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    1.2832    1.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -0.0948   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    0.9395   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -0.0818   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -0.8486    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    0.9695   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.1063    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -1.3077   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    0.2760    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -2.2361    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -0.5139   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7268    1.0942    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196   -1.3197    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137   -0.1188    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005    0.8509   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.6343   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    1.9422   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -1.0174   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    1.8990   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    2.0714    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -2.2517   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.9850   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -2.4712    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -2.3367   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -1.3141   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2671    2.0287    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -2.2641    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4889   -0.1283    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234    1.1245    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    1.6159   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    0.8490   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432955

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
85
126
142
145
74
109
149
169
84
92
161
23
55
67
40
90
78
150
183
33
165
91
36
104
176
143
113
73
94
130
129
64
70
186
157
27
110
83
138
112
59
57
147
99
164
105
17
111
52
48
125
51
49
172
2
177
32
65
87
42
50
127
76
22
118
135
178
131
115
144
98
63
88
3
107
103
101
148
133
168
171
159
184
141
53
18
47
160
60
71
81
114
69
123
181
139
117
137
121
12
39
156
162
124
96
166
77
163
100
89
41
152
120
61
154
25
136
93
62
174
72
37
102
170
155
185
167
182
80
175
35
173
151
58
119
14
16
128
122
180
24
106
29
4
75
82
19
134
132
140
54
153
9
179
43
5
6
108
68
116
158
11
30
86
26
146
66
20
79
7
45
34
38
56
95
97
13
8
44
31
21
10
28
15
46

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 0.71
11 0.14
12 -0.29
13 -0.15
14 -0.15
15 -0.15
16 0.14
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.03
4 0.42
5 -0.18
6 -0.12
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 16 hydrophobe
1 2 acceptor
6 3 8 9 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006228BB0000007E

>  <PUBCHEM_MMFF94_ENERGY>
48.2019

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17775565347324516584
114248 4 12179846104118702325
12107183 9 17693100660464294945
12596602 18 17632859749866087506
12815109 37 17967532376119715743
13167823 11 18341893000192251143
13533116 47 18130223753376429803
13675066 3 18408041819006027497
14123238 8 17967814950650284580
14251718 22 18261112988974535588
14251764 18 18341900697369393721
14252887 29 18186803556610518184
14341114 176 18272656744227110656
14386348 63 18040158409190357474
15196674 1 18408885100963636522
17834072 33 18335424594739743604
17834072 8 17822003208349814813
17844677 252 18413114956534408240
1813 80 17095530564881731487
20645477 70 18341613655820220654
21065199 12 18342173375704657513
21267235 1 18261119595219844835
212847 35 11887952164409417506
21673915 165 18408884048744232211
22224240 67 18336819892829050480
22485316 2 18335420140679134014
23035841 295 18113620071461553442
23402539 116 9079115540207652944
23559900 14 18339918311742506441
239999 70 18343308046541555678
26918003 58 18201999923834375219
300161 21 18334570235370680397
314173 85 17530684299181881589
351380 3 17530963587893416995
3545911 37 18411982455694783081
42 15 18411702080092537205
4214541 1 18411419484250960881
42788 4 18411419509804285436
4325135 7 17530969103264324172
5104073 3 18410854321967142971
542803 24 18412546517628132596
58051976 378 11386362634281142097
5924683 9 17917140728218401543
77779 3 18412262822132094481

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
13.73
1.62
0.78
1.08
0.59
0.01
0.98
-1.54
0.32
-0.01
0.18
-0.15
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
647.062

>  <PUBCHEM_SHAPE_VOLUME>
184.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
