6114390
 OpenBabel05082101313D

 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.0115    1.2731   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847    2.5933    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    2.8201    1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    1.4325    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.0190    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    0.5833   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    1.2459   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944   -0.8514   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.5285    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -0.7965   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -1.5138   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    1.9505    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -0.3557   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -0.9973    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -1.6000    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012   -1.6996   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -2.3412    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034   -2.6922   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -1.0836    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    3.4173   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035   -1.8941    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    2.0557    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    1.5687    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423    1.0765    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -1.3231   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -2.5878   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    0.4094   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -0.7345    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -2.6719    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -1.9731   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029   -3.1143    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341   -3.7386   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459   -0.0251    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    3.2553   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    3.2151   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    4.4624   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754   -1.8028   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280   -1.5293    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800   -2.9553    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6114390

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.23
10 -0.15
11 -0.15
12 0.66
13 -0.15
14 -0.15
15 -0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.29
2 -0.36
20 0.28
21 0.14
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 0.2
5 -0.14
6 0.08
7 0.08
8 0.03
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
6 5 13 14 16 17 18 rings
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005D4C5600000048

>  <PUBCHEM_MMFF94_ENERGY>
85.1178

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.407

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17702366365284487266
10906281 52 18128268787363689333
11370993 144 16987168123487203938
11578080 2 16987699364456442489
12553582 1 18339942427809546783
12633257 1 18342190942099695451
13140716 1 18341902908766134337
13583140 156 14548731772980229710
14081887 123 18198893726192587746
15042514 8 18267019462861198454
15163728 17 10591476295634343386
15415430 10 18410854343758632610
17492 89 18192712473790799171
18927931 339 18340493261956067006
19591789 44 17113546367803534924
20681677 274 18339359776735461802
21452121 71 18334301971898118524
221490 88 18262521519125189694
23402539 116 18338793421295344478
23559900 14 18337661018486093545
23622692 118 18343013428447766039
23728640 28 18269281175416893435
2748010 2 17548439006968197437
335352 9 18410572851876262389
34934 24 18119809106001697209
4409770 3 17754445764580015004
5104073 3 18343585157256136744
5486654 36 18334023782560833731
7471813 234 18129085887558591767
8809292 202 18335141981665219107
9709674 26 18189332553655971107

>  <PUBCHEM_SHAPE_MULTIPOLES>
414.56
9.14
3.53
1.06
10.45
2.11
0.02
-8.21
0.89
-0.08
-0.03
-0.81
-0.03
-0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
880.899

>  <PUBCHEM_SHAPE_VOLUME>
228.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
