44214739
  -OEChem-05062409073D

 83 88  0     1  0  0  0  0  0999 V2000
   -7.0585    0.0206    0.9625 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9198   -1.2159    1.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1883    0.2385    0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    0.4446    1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    0.4902   -1.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6180    0.3319    0.1201 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6133   -0.0880    0.7625 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9243   -0.0916 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    0.6412   -0.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -5.2074    1.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    0.9977    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    0.0957    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    0.2017   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    1.6613    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577    1.9977   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.7610   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    0.6443    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917    1.5887   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    3.1679   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782    2.2966   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -0.1467    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837    3.9128   -1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159    3.4768   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0188    1.3615    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -1.0878   -0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2609   -2.4299   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    0.0712   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -3.6134   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.7823   -1.1650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5277   -4.3727   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -4.1507    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -5.3661    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    0.1412    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    2.9794   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    1.3789   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -4.3097   -1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -6.3037    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -5.2409   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    3.8549   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    3.2073    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -6.2217   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    4.9583    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    4.3106    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    5.1862    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730   -0.9684    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    0.3707    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -0.3601   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    0.9026   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.4286    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    2.1792    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -1.5796    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -1.2182   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    1.1593    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -0.0957    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    3.4985   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5096    1.9800   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    4.8293   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8695    4.0572   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9205    1.2783    2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1498    1.2786    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395    2.3219    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -1.2963   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007   -1.0443    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529   -2.5377   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -2.4517   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    2.0728   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -3.8764    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405   -0.9511    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    0.5163    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    0.4357    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -5.7873    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390    0.9971   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626    0.5808   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0683    2.2227   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -3.5510   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -7.0676    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -5.1966   -2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    3.6866   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3820    2.5547    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -6.9347   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    5.6395    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165    4.4879    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979    6.0450    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  4 21  2  0  0  0  0
  5 27  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  8 62  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
  9 33  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 71  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 16  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 17  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 22 23  2  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 66  1  0  0  0  0
 30 32  1  0  0  0  0
 30 36  2  0  0  0  0
 31 67  1  0  0  0  0
 32 37  2  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 38  1  0  0  0  0
 36 75  1  0  0  0  0
 37 41  1  0  0  0  0
 37 76  1  0  0  0  0
 38 41  2  0  0  0  0
 38 77  1  0  0  0  0
 39 42  1  0  0  0  0
 39 78  1  0  0  0  0
 40 43  2  0  0  0  0
 40 79  1  0  0  0  0
 41 80  1  0  0  0  0
 42 44  2  0  0  0  0
 42 81  1  0  0  0  0
 43 44  1  0  0  0  0
 43 82  1  0  0  0  0
 44 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44214739

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
28
185
100
151
18
52
35
181
34
216
228
79
172
150
170
195
204
186
146
177
118
23
33
76
110
56
218
207
126
178
196
214
230
94
152
168
225
165
160
205
117
167
30
203
166
47
81
193
121
173
145
220
86
128
137
127
114
37
67
197
206
48
74
11
80
192
161
78
46
12
71
141
155
159
175
158
120
171
43
104
15
26
125
64
229
148
44
115
187
13
212
84
60
123
95
85
133
213
184
222
68
226
139
227
31
163
179
157
22
223
164
122
147
143
116
182
36
224
162
73
66
108
24
65
131
69
107
105
54
138
58
93
199
154
19
208
109
83
14
211
82
7
194
219
221
29
201
183
209
39
97
91
5
98
53
174
132
200
41
10
113
57
176
99
55
3
190
136
72
156
144
106
112
130
89
20
180
188
140
38
210
75
169
129
17
198
25
96
90
50
135
61
32
2
8
40
16
149
77
42
124
1
6
103
63
101
191
202
119
45
87
102
111
62
153
51
27
215
9
134
189
92
21
88
70
49
59
217
142

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 1.33
10 0.03
11 0.14
12 0.36
15 -0.14
16 0.3
17 0.3
18 0.2
19 -0.15
2 -0.65
20 -0.15
21 0.69
22 -0.15
23 -0.15
24 0.11
25 0.36
26 0.18
27 0.57
28 -0.18
29 0.44
3 -0.65
31 -0.3
32 -0.15
33 0.3
34 -0.14
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 -0.15
41 -0.15
42 -0.15
43 -0.15
44 -0.15
5 -0.57
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.69
62 0.37
67 0.15
7 -0.66
71 0.27
75 0.15
76 0.15
77 0.15
78 0.15
79 0.15
8 -0.73
80 0.15
81 0.15
82 0.15
83 0.15
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
5 10 28 30 31 32 rings
5 6 11 12 15 18 rings
6 15 18 19 20 22 23 rings
6 30 32 36 37 38 41 rings
6 34 39 40 42 43 44 rings
6 7 11 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
02A2A9D300000004

> <PUBCHEM_MMFF94_ENERGY>
129.8431

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.17

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18410011040047138497
10673678 19 18410290311431586136
11062273 19 18050009896580186750
11204353 107 18410855503404966959
11377469 6 17413874228119568514
11991303 11 18268157641810411302
12440610 7 17749688310794478595
12677640 9 17764025070447682684
12788726 201 17690264333784494954
14004853 49 18340477949975546803
14068700 686 18334019367624577397
15082195 135 18267575810912342057
15198563 99 17618504728465861982
15400415 2 18409732875999479397
15484559 13 18343024359624805486
18365409 1 18195253444951372798
19304144 158 18187357710582434285
19319366 153 18343580728813077278
21033648 29 18263646341792475836
21304303 282 18123178263639389814
21772528 278 18268153226330694132
23559900 14 17902503793358622249
27425 322 18201165450538614980
354706 132 18122065579669040924
376196 1 18187366510874932938
5109719 28 18410014342597655096
6057620 51 18130787893705263713
6695519 79 18267326355032121411
6697151 62 17758939442774857335

> <PUBCHEM_SHAPE_MULTIPOLES>
860.97
19.43
10.11
1.82
17.93
14.38
-0.02
-28.83
1.54
-12.19
-0.36
1.06
-0.6
3.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1857.365

> <PUBCHEM_SHAPE_VOLUME>
476.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$