16097583
  -OEChem-05082423253D

 41 43  0     0  0  0  0  0  0999 V2000
   -0.1984    0.3654   -2.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    2.6578   -0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.4223    1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414    0.1177   -0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    1.5888   -1.2466 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -3.4677   -0.9126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -0.1775   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -1.2761    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.8024    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -1.6711    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -1.8645    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    1.1434   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -0.6724    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.5644   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    1.2616   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866    0.3166    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    1.7362   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -1.4386    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -2.8721   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    2.5823   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    2.3372    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -2.0273    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -3.0286   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    2.2046    2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -2.4984    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    1.8184   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -1.3705    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    2.0410   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036    0.4333    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -0.6503    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   -3.2484   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    2.5400   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    3.5688   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    0.7438   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    1.3424    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    3.0907    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -1.7108    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785   -3.5191   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    2.2755    3.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    2.9670    3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285    1.2064    2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16097583

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 -0.15
11 0.05
12 -0.18
13 -0.11
14 0.65
15 -0.15
16 -0.15
17 0.63
18 -0.15
19 0.16
2 -0.57
20 0.3
21 0.28
22 -0.15
23 0.16
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.56
30 0.15
31 0.15
34 0.37
37 0.15
38 0.15
4 0.33
5 -0.73
6 -0.62
7 -0.24
8 -0.05
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 acceptor
5 4 7 8 9 10 rings
6 4 9 12 13 15 16 rings
6 6 11 18 19 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00F5A12F00000001

> <PUBCHEM_MMFF94_ENERGY>
58.3842

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.773

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17616261286147298869
11582403 64 17488739128677726900
11680986 33 18041012747421778267
11725454 13 17702672205711245397
12156800 1 14204252736104870072
12422481 6 18116971395920013552
12633257 1 17314210319490736032
12741549 16 17699268985258103010
12839892 36 17975138952601979955
13140716 1 18042422261457319723
16110190 28 18043229427741929304
20510252 161 17540254246347466398
20600515 1 17682976391866683342
20691752 17 16587746434494637691
20905425 154 18115893895498579751
212916 134 18127409175038782728
22149856 69 18115894970601147385
22182313 1 17603298237982755335
23352939 185 18196669401664612986
23419403 2 17968926488202398959
23557571 272 17762622789864828134
23559900 14 18334016051640715109
2748010 2 17968096391752631855
3411729 13 18186810200540127996
495365 180 18341606019056761693
5104073 3 18116739390835249073
5265222 85 17902815273098897548
5895379 119 16626894395730956369
6287921 2 18342450439502275570
69474 34 18262795155770975426
7364860 26 18335718138706444263
81228 2 17400378753580561799
84936 31 18343292669867506622
9862522 239 18044356439143071581

> <PUBCHEM_SHAPE_MULTIPOLES>
461.36
7.21
4
1.81
6.61
0.84
0.29
-1.77
2.79
-5.48
-0.07
-0.97
-0.96
1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.914

> <PUBCHEM_SHAPE_VOLUME>
252.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$