9556721
  -OEChem-04242417563D

 42 44  0     0  0  0  0  0  0999 V2000
   -1.9088   -0.9691   -0.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.4639   -1.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069   -1.1749   -0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -0.4640   -0.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6488    0.7150    0.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -0.3141    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    1.0799    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -1.2944   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052   -0.6732    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -2.6284   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    1.5942    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    1.9033   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036   -2.0100    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -2.9874    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606    2.9359    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    3.2449   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -1.5603   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    3.7612    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -0.6322   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -0.4440    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -1.0593    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1973   -1.1265    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894    0.8050   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4349   -0.5052    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    1.3399   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475    0.0752    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -3.3989   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.9638    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    1.5164   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425   -2.2896    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -4.0278    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.7524    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -2.5024   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    3.3377    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    3.8877   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    4.8058    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -2.0874    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -2.0605    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -2.1077    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    1.3693   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3155   -0.9890    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614    2.3175   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  2  0  0  0  0
  5 24  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9556721

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.34
18 -0.15
19 0.57
2 -0.57
20 0.09
21 0.3
22 -0.15
23 -0.15
24 0.16
25 0.16
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.37
30 0.15
31 0.15
34 0.15
35 0.15
36 0.15
37 0.37
38 0.06
39 0.15
4 -0.51
40 0.15
41 0.15
42 0.15
5 -0.62
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 5 20 22 23 24 25 rings
6 6 8 9 10 13 14 rings
6 7 11 12 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0091D2F100000001

> <PUBCHEM_MMFF94_ENERGY>
79.2497

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.61

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18411698751909932512
10290309 65 18058736797088594447
10411042 1 18194963183331572735
10554248 39 14549018798162189688
10595046 47 18335137605578880282
10638233 991 18041007293156314884
11101153 10 18336548347142170516
11315181 36 18040714792370924239
12107183 9 17831291701776519458
12596602 18 18113615694673607890
13073987 5 18335699430208905810
13167372 99 18409163291387007528
13403585 85 18413107268579397330
13631057 29 18410852187743176451
14849402 71 18191310588307895532
14856354 85 18268433597401297078
15183329 4 12823294572933917340
15338160 23 17846232020651811193
15419008 145 18334844006363518344
15484559 13 13531559075062777538
16992779 147 16397480018790669417
17780758 139 18261109690635214391
17844677 252 18409736157924329078
21236236 1 18410290302793698030
21792961 116 17561085770874820326
22956985 138 17398959761533607819
23522609 53 17678199139331634172
3504750 166 18411409618727504358
3663271 9 18187359922912071954
4015057 19 13984952891182013783
4409770 3 18336257978152833591
445580 37 18411427207034624244
4938544 92 18114739330879627589
497634 4 18113893866593757638
5104073 3 18262787494361514634

> <PUBCHEM_SHAPE_MULTIPOLES>
487.81
19.01
3.69
1.03
43.1
2.5
0.07
-2.22
3.48
-7.53
0.13
-0.56
0.29
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1056.283

> <PUBCHEM_SHAPE_VOLUME>
264.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$