10955433
  -OEChem-12171808083D

 37 37  0     1  0  0  0  0  0999 V2000
   -1.1489   -0.9740   -2.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -1.1679   -1.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -2.1682    0.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2009   -1.9655    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -0.8826    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -3.2770    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -0.3639   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -0.2682    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.9690   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827    1.4535    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.8159   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    0.9113    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.2580    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    2.7148    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    1.4606    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    2.6359    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.7863   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -2.5317   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -2.9103    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -1.6476    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -3.4303    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -4.2250    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -3.0527    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -0.6736    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    1.2395   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    1.3977    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    0.1392    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    3.3080   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478    2.4845    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    3.3426    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -0.4544   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    3.0548    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    3.4174    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    2.3625    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    1.8597   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    2.7487   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    1.0579   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 25  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 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10955433

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.14
11 -0.15
12 -0.15
13 -0.14
14 0.14
15 -0.28
16 0.14
17 0.14
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
3 0.14
31 0.45
4 0.06
5 -0.14
7 0.08
8 -0.15
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 6 hydrophobe
3 15 16 17 hydrophobe
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
45

> <PUBCHEM_CONFORMER_ID>
00A72AA900000001

> <PUBCHEM_MMFF94_ENERGY>
40.206

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 18129365047321193153
12173636 292 18337389447740799673
128993 33 18042424550105637324
13693222 7 18263647419279971628
13764800 53 18192433197651915778
14386348 128 18194428725436416392
14614273 12 18054514870111178058
14787075 74 18195514021213001191
14817 1 15457343627819567151
15775835 57 18200871777433244544
16945 1 17977942389382491377
17357990 137 17699846224530573011
17492 54 15901178659066296420
18219364 16 18115305570651292492
18981168 100 18337684112699089920
192875 21 17980725502463057400
19765921 60 18271789229658102369
20304884 271 18341048601037041880
20510252 161 17759236689055562392
20600515 1 17102564394305536114
21041028 32 16894823242683678699
21475661 188 17461994363337140245
21524375 3 18412546479063078203
21639500 275 18046896096465592917
22802520 49 17914079691930065236
2306618 200 17608629936910681140
23557571 272 17904202873309064194
25 1 18192156988321096514
3060560 45 17555727703691945127
3286 77 17969784077423745779
350125 39 18335433408165817242
474 4 18264202509454128657
49207404 50 18189072940189580137
526903 126 18055902432089477441
81228 2 17897740983011150227
9981440 41 17913181412383910442

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.84
3.42
1.53
1.46
0.65
0.49
-4.37
-0.26
-0.28
-0.79
-0.23
0.02
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.218

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$