941650
 OpenBabel05082101313D

 59 62  0  0  0  0  0  0  0  0999 V2000
    3.6940    2.6926   -0.1079 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -2.7155   -2.1781 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    2.9564   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    3.7147   -0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    1.1934    0.6581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    2.5462   -1.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    2.3039    1.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    0.4307   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    2.3799    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406    1.3138   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    3.2594   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    0.3528    1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.8107    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560    2.2924   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -0.3132    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -1.1213    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -0.5189   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -2.5953    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -1.1790   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    0.6707    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -3.4013   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    1.2101   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.6248   -2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -3.2162    1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    0.5658   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -4.7932   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -4.6023    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -5.3895    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    1.8847    2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    1.5137    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -0.0056    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -0.3925   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    2.9770    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    2.0957    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119    1.5948   -2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    0.7342   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    4.1284    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    3.6723   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -0.0360    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    0.9503    2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -1.2596    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650   -1.5311    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0708    1.8209   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0787    3.2360   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6828    1.6492    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    0.7648    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    1.2020    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200   -1.1156   -3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -2.7022    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3226    0.9630   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -5.4302   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -5.0704    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -6.4688    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387    2.4643    2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    2.1166    3.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    0.8093    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    1.9814    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    0.4894    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482    1.4852    2.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  2  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
941650

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
42
48
61
65
87
21
16
22
37
40
86
10
57
27
74
67
56
7
52
14
23
39
34
29
64
55
77
84
60
28
70
81
76
30
46
49
31
18
35
73
36
47
4
5
6
62
9
85
15
54
50
80
71
72
13
83
45
20
78
33
26
59
79
68
44
3
19
8
11
32
63
51
24
41
25
58
2
75
17
43
53
66
69
12
38

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.45
10 0.27
11 0.27
12 0.27
13 0.14
14 0.27
15 -0.29
16 -0.06
17 0.03
18 0.03
19 0.1
2 -0.2
20 -0.15
21 0.1
22 -0.01
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.36
3 -0.65
30 0.36
4 -0.65
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.81
7 -0.85
8 0.27
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
6 17 19 20 22 23 25 rings
6 18 21 24 26 27 28 rings
6 2 16 17 18 19 21 rings
6 5 6 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000E5E520000002A

>  <PUBCHEM_MMFF94_ENERGY>
93.7288

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.646

>  <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18051103059929431064
10721379 63 18055348033921961617
10764073 3 16303413667922638234
11115154 58 17258499946897332529
11297750 10 17691740826733237230
11595378 159 17757840300788400018
11720765 8 17543337264324798357
11763715 3 17107638675037872406
12107183 9 18188755224621515912
12769317 202 18118984493782413495
12788726 201 17756984871603546403
14202776 33 17613459039583957676
14932701 244 18128529552355862527
15961568 22 16826450709438085876
21033648 29 18336274508416864956
21304303 282 18124851672501569223
21641784 216 17184492338437340572
21968339 14 18047473322800824175
22182313 1 17556328338142089166
238 59 18199480891171642991
24941158 1 17829585302726999935
3187 122 17477489067520672330
376196 1 18201719552564169398
44317340 157 18047476622201312149
4938544 92 18124020485457125056
495365 180 18189620445271565463
508180 173 16600963367710293733
508706 21 18055085503950989420
59444896 2 17697270189294406134
6608658 132 16679804458475113604
7399639 24 18190205484711510003
7471813 234 17401211071304127311
9981440 41 18334852831898202537
9982175 41 17840558703930271024

>  <PUBCHEM_SHAPE_MULTIPOLES>
598.4
10.62
6.82
2.17
10.35
8.42
0.05
-18.07
-1.42
-0.89
1.11
-1.21
0.15
2.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1246.54

>  <PUBCHEM_SHAPE_VOLUME>
341.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
