44201729
  -OEChem-05082403493D

 79 82  0     1  0  0  0  0  0999 V2000
   -5.4680    6.7498   -0.9906 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -1.1858    0.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.0726   -1.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028   -0.6803    1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.7119    2.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -2.8872   -3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -2.5022    0.4677 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -1.0022   -0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -0.8469    0.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2004    1.0922    0.8148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3095    0.6364    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -0.9931   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.5344    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    1.3384   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -2.5895    0.6831 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4189   -1.4731   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -3.1695   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    0.8351    1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    1.2562    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.8756    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -0.3615    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    2.7833   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -3.3123    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -0.9132    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -1.2333   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    0.5022    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979    3.2298   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    3.6765   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -2.8593   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -4.4313    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157   -2.7154   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9637    4.5696   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059    5.0162   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537   -3.5254   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863   -5.0974    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8790    1.0249   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401    1.2944    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    5.4627   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1980   -4.6444   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409    2.3398   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    2.6093    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0523    3.1320    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -1.3798    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    1.6739    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    1.1589    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    1.1389   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -0.2216   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -1.9739   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    2.6159    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    1.0543   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    1.0160   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9037    0.7251   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093   -2.6790    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -3.0548   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -4.2351    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    0.6588    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.4024    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -2.7878    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -1.5584   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630   -1.3161    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -0.7438   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -0.7615   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2646    2.5442    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    3.3415   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659   -1.9980   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -4.7942    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -3.2263   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161   -3.2034   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066    4.9179    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    5.7116   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064   -3.1745   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321   -5.9690    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1218    0.4185   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612    0.9009    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0978   -5.1635   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9272    2.7462   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    3.2258    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -3.8444   -3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126    4.1555    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 31  1  0  0  0  0
  6 78  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 58  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 43  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 44  1  0  0  0  0
 11 18  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 20  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 19  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 22  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 19  2  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 31  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 36  2  0  0  0  0
 26 37  1  0  0  0  0
 27 32  1  0  0  0  0
 27 63  1  0  0  0  0
 28 33  2  0  0  0  0
 28 64  1  0  0  0  0
 29 34  1  0  0  0  0
 29 65  1  0  0  0  0
 30 35  2  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 38  2  0  0  0  0
 32 69  1  0  0  0  0
 33 38  1  0  0  0  0
 33 70  1  0  0  0  0
 34 39  2  0  0  0  0
 34 71  1  0  0  0  0
 35 39  1  0  0  0  0
 35 72  1  0  0  0  0
 36 40  1  0  0  0  0
 36 73  1  0  0  0  0
 37 41  2  0  0  0  0
 37 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 42  2  0  0  0  0
 40 76  1  0  0  0  0
 41 42  1  0  0  0  0
 41 77  1  0  0  0  0
 42 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44201729

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.19
10 0.06
11 0.14
12 0.06
13 0.14
14 0.14
15 0.42
16 0.57
17 0.3
18 -0.29
19 -0.29
2 -0.43
20 0.57
21 0.66
22 -0.14
23 -0.14
24 0.44
25 0.3
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.28
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.19
39 -0.15
4 -0.57
40 -0.15
41 -0.15
42 -0.15
5 -0.57
56 0.15
57 0.15
58 0.37
6 -0.68
63 0.15
64 0.15
65 0.15
66 0.15
69 0.15
7 -0.73
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
77 0.15
78 0.4
79 0.15
8 -0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
6 22 27 28 32 33 38 rings
6 23 29 30 34 35 39 rings
6 26 36 37 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02A2770100000001

> <PUBCHEM_MMFF94_ENERGY>
98.5588

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18337386050865520954
10190206 1 18337939135752881869
11297750 10 18128244783118182497
12539747 72 18114181887159033296
12857493 111 18192427700020469505
14068700 686 18412261748829043110
14118638 360 18200881781135127346
14415360 78 18199470970156477257
14512766 119 18341338812146479228
15198563 99 18338222878372189087
15320295 198 18342176644719076104
15336146 87 18267019643218241384
15347591 1 18409727345005203410
19304144 158 18342171203068682840
24771750 20 17543067884688285845
3388396 114 17756730863465102701
3418910 222 18047202018201032180
4058900 60 17764593119217692145
44249763 50 18334852793202090704
44880568 143 18410860954161590412
5265222 85 18410008793742599009
6376802 90 18411419466696577816
6698420 124 17914631453615305865
6703917 75 18268990883268839913

> <PUBCHEM_SHAPE_MULTIPOLES>
817.76
23.6
8.49
1.87
45.32
7.74
-0.55
8.67
-3.37
-24.28
-3.51
1.77
-0.57
5.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1727.619

> <PUBCHEM_SHAPE_VOLUME>
455.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$