46941523
 OpenBabel05082101323D

 49 49  0  0  1  0  0  0  0  0999 V2000
   -0.9246   -0.0552    1.1992 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -1.5957   -0.5278 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    0.9521    0.3748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    1.3394    0.6893 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6805    0.0761   -0.7892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7472   -1.1402   -0.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5220    2.1962   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -0.0806   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -2.4087   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    2.6794    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -0.2096    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -2.1415    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    3.4749   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    3.5343    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092   -0.3013   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -1.4214    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -1.4376   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -3.4607    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    1.9582    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.4989   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027   -0.6249   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    1.6499   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    3.0676   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.8245   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -0.9114   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    0.5037    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -2.9677    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -3.0732   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    1.8301    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.6933    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -1.5201    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    4.3672   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533    3.7990   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885    2.8639   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    4.3627    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    2.9483    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136    3.9632    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156    0.5741   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1446   -0.3446    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -1.1954   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -1.3052    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -1.5785    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -2.3422    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932   -1.3575   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -0.4197   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311   -1.9876   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640   -3.9597    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -3.2879    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -4.1457   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  1  0  0  0
  5  8  1  0  0  0  0
  5 20  1  6  0  0  0
  6  9  1  0  0  0  0
  6 21  1  6  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
46941523

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.46
26 0.36
3 -0.9
4 0.5
5 0.5
6 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 cation
1 3 donor
3 10 13 14 hydrophobe
3 11 15 16 hydrophobe
3 12 17 18 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
02CC455300000018

>  <PUBCHEM_MMFF94_ENERGY>
36.7886

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18412544297119621102
11265709 11 18266748050285785770
116883 192 18341051899519210213
11833330 49 18335697282013081733
121448 382 18124860271152598933
12500047 106 18266456512902197080
12788726 201 18334851727643753514
13052359 8 18265045843219564969
13134695 92 18053658359306579583
13140716 1 18341337798475733713
13899415 180 18053362564809119167
13955234 65 17259351492973328435
14178000 22 18047465630482949516
14251757 5 18335132094887698839
15852999 172 17984138154637625924
16752209 62 18410853244463516590
17138139 8 17694737958597522565
17357779 13 18201147845283084551
17539 30 18411131446495527029
18785283 64 17253999065905139347
20097449 115 18268713990087764571
20600515 1 17772210839963611534
20671657 1 17548989209485135879
20671657 53 18195817498916882907
21041028 32 18269000963049784563
21049683 271 17758125078114711949
21285901 2 18130803264655212519
21524375 3 17899141503042372880
22182313 1 17987497343292175664
23402539 116 18341893025798745727
23419403 2 17345452929435236025
23526113 38 17536311784460621051
23557571 272 18272371940872057822
23558518 356 18189628159022825370
23559900 14 17984985891578809142
23598288 3 18042996222926614148
3084891 72 18410567384299089319
3091708 16 8916265803576336625
4409770 3 18408878512968718175
58779409 54 18411974741611915701
59755656 520 17982461399226373920
621550 5 17533779562233033919
633830 44 10883049109429878787
6438718 38 17988922220061627199
68521 5 18410857685137694030
7164475 11 18335989726826493910
7364860 26 17404870735748456681
7495541 125 17901956562538092435
81228 2 18338531788682127313
9925002 15 18188230761037097461

>  <PUBCHEM_SHAPE_MULTIPOLES>
373.15
7.86
4.48
1.17
8.92
2.36
0.06
-4.08
-0.49
-7.53
0.29
-0.18
0.38
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
685.3

>  <PUBCHEM_SHAPE_VOLUME>
236.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
